@MOLECULE BindingDB_20608 59 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C -18.0405 55.8836 -11.0830 C 2 C -16.8881 55.0869 -11.2492 C 3 C -16.7779 54.1477 -12.3053 C 4 C -15.6218 53.3591 -12.4553 C 5 C -14.5521 53.5082 -11.5573 C 6 C -14.6399 54.4358 -10.5044 C 7 C -15.8086 55.2035 -10.3388 C 8 C -19.3267 55.1484 -11.0613 C 9 C -19.5481 54.3194 -9.7742 C 10 C -17.9380 57.2340 -10.8861 C 11 C -16.7695 57.9612 -11.1933 C 12 C -16.1311 58.7719 -10.2159 C 13 C -16.2038 57.9111 -12.4909 C 14 C -15.0294 58.6195 -12.7905 C 15 C -14.4001 59.4100 -11.8099 C 16 C -14.9571 59.4827 -10.5221 C 17 O -13.2361 60.0595 -12.1258 O 18 C -13.3638 61.4697 -12.4132 C 19 C -12.4223 61.8471 -13.6023 C 20 N -11.4337 62.9736 -13.4508 N 21 C -10.5955 62.9148 -12.2189 C 22 C -10.5897 63.1156 -14.6825 C 23 C -18.9904 58.0010 -10.3570 C 24 C -20.4445 58.5956 -8.4727 C 25 C -19.4343 57.7930 -9.0295 C 26 C -19.5755 59.0559 -11.1079 C 27 C -20.5731 59.8647 -10.5426 C 28 C -21.0197 59.6340 -9.2266 C 29 O -21.9992 60.3873 -8.6658 O 30 H -17.5279 54.0321 -12.9892 H 31 H -15.5583 52.6939 -13.2275 H 32 H -13.7063 52.9468 -11.6749 H 33 H -13.8672 54.5516 -9.8494 H 34 H -15.8547 55.8553 -9.5505 H 35 H -20.1760 55.8145 -11.1845 H 36 H -19.3849 54.4746 -11.9148 H 37 H -18.8007 53.5313 -9.6836 H 38 H -20.5309 53.8573 -9.7985 H 39 H -19.4929 54.9533 -8.8921 H 40 H -16.4993 58.8243 -9.2632 H 41 H -16.6448 57.3540 -13.2279 H 42 H -14.6251 58.5563 -13.7260 H 43 H -14.5085 60.0506 -9.8030 H 44 H -14.3913 61.7453 -12.6824 H 45 H -13.1278 62.0221 -11.5067 H 46 H -11.8851 60.9441 -13.9206 H 47 H -13.0797 62.1244 -14.4371 H 48 H -11.9948 63.8244 -13.3858 H 49 H -11.1890 63.2639 -11.3656 H 50 H -9.7288 63.5815 -12.2781 H 51 H -10.2366 61.8936 -12.0130 H 52 H -9.9027 62.2603 -14.7749 H 53 H -9.9952 64.0332 -14.6377 H 54 H -11.2046 63.1713 -15.5929 H 55 H -20.7546 58.4215 -7.5147 H 56 H -18.9926 57.0791 -8.4465 H 57 H -19.2705 59.2375 -12.0701 H 58 H -20.9864 60.6192 -11.0964 H 59 H -21.8701 61.3014 -8.9995 H @BOND 1 1 2 1 2 1 8 1 3 1 10 2 4 2 3 2 5 2 7 1 6 3 4 1 7 4 5 2 8 5 6 1 9 6 7 2 10 8 9 1 11 10 11 1 12 10 23 1 13 11 12 2 14 11 13 1 15 12 16 1 16 13 14 2 17 14 15 1 18 15 16 2 19 15 17 1 20 17 18 1 21 18 19 1 22 19 20 1 23 20 21 1 24 20 22 1 25 23 25 2 26 23 26 1 27 24 25 1 28 24 28 2 29 26 27 2 30 27 28 1 31 28 29 1 32 3 30 1 33 4 31 1 34 5 32 1 35 6 33 1 36 7 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 9 39 1 42 12 40 1 43 13 41 1 44 14 42 1 45 16 43 1 46 18 44 1 47 18 45 1 48 19 46 1 49 19 47 1 50 20 48 1 51 21 49 1 52 21 50 1 53 21 51 1 54 22 52 1 55 22 53 1 56 22 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 29 59 1 @PROPERTY_DATA Total_Score | 10.6700 Crash | -1.9403 Polar | 4.5445 FragIndex | 1 FragRMSD | 0.432 @MOLECULE BindingDB_22423 59 61 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.4756 59.3990 -11.8358 C 2 C -15.0737 59.4691 -10.5591 C 3 C -16.2806 58.7951 -10.2916 C 4 C -16.9170 58.0192 -11.2979 C 5 C -16.3362 58.0014 -12.5916 C 6 C -15.1290 58.6715 -12.8565 C 7 O -13.2186 59.8862 -12.0665 O 8 C -13.1044 61.2887 -12.4338 C 9 C -11.7620 61.5106 -13.1809 C 10 N -11.2486 62.9296 -13.1539 N 11 C -10.5752 63.2743 -11.8651 C 12 C -10.3631 63.2549 -14.3115 C 13 C -18.0824 57.2710 -11.0288 C 14 C -18.1384 55.9193 -11.2449 C 15 C -16.9549 55.1721 -11.4026 C 16 C -14.7052 54.5947 -10.5921 C 17 C -15.8903 55.3463 -10.4805 C 18 C -16.7948 54.2044 -12.4303 C 19 C -15.6110 53.4451 -12.5329 C 20 C -14.5637 53.6412 -11.6158 C 21 C -19.3931 55.1416 -11.3527 C 22 C -19.1502 57.9956 -10.4720 C 23 C -19.6518 57.6888 -9.1795 C 24 C -20.6485 58.4830 -8.5770 C 25 C -21.1687 59.6044 -9.2581 C 26 C -20.6871 59.9191 -10.5427 C 27 C -19.7006 59.1226 -11.1466 C 28 O -22.1101 60.3782 -8.6673 O 29 C -19.5711 54.0619 -10.2404 C 30 Cl -20.2528 52.5730 -10.8947 Cl 31 H -14.6027 59.9768 -9.8103 H 32 H -16.6572 58.8208 -9.3396 H 33 H -16.7827 57.4712 -13.3508 H 34 H -14.7133 58.5943 -13.7821 H 35 H -13.9314 61.6047 -13.0823 H 36 H -13.1446 61.8832 -11.5185 H 37 H -10.9882 60.8342 -12.7932 H 38 H -11.9451 61.1746 -14.2111 H 39 H -12.0474 63.5726 -13.2240 H 40 H -11.2643 63.1692 -11.0243 H 41 H -10.2276 64.3136 -11.8760 H 42 H -9.7102 62.6169 -11.6904 H 43 H -9.4618 62.6337 -14.2946 H 44 H -10.0645 64.3044 -14.2976 H 45 H -10.8852 63.0826 -15.2581 H 46 H -13.9442 54.7455 -9.9235 H 47 H -15.9644 56.0251 -9.7203 H 48 H -17.5263 54.0612 -13.1309 H 49 H -15.5147 52.7550 -13.2800 H 50 H -13.7087 53.0884 -11.6845 H 51 H -20.2672 55.7904 -11.3404 H 52 H -19.4157 54.6639 -12.3361 H 53 H -19.2638 56.9083 -8.6463 H 54 H -20.9924 58.2485 -7.6411 H 55 H -21.0589 60.7299 -11.0455 H 56 H -19.3507 59.3885 -12.0682 H 57 H -21.9148 61.3070 -8.9386 H 58 H -18.6275 53.7830 -9.7751 H 59 H -20.2367 54.4289 -9.4618 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 2 31 1 34 3 32 1 35 5 33 1 36 6 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 12 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 23 53 1 56 24 54 1 57 26 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 29 59 1 @PROPERTY_DATA Total_Score | 10.2938 Crash | -2.0825 Polar | 4.0980 FragIndex | 1 FragRMSD | 0.446 @MOLECULE BindingDB_22424 62 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.2636 59.6381 -11.8920 C 2 C -14.7942 59.7865 -10.5961 C 3 C -15.9662 59.0955 -10.2218 C 4 C -16.6358 58.2440 -11.1333 C 5 C -16.1154 58.1448 -12.4487 C 6 C -14.9256 58.8058 -12.8133 C 7 O -13.0432 60.1578 -12.2109 O 8 C -13.0048 61.5607 -12.5482 C 9 C -11.5120 61.9756 -12.5431 C 10 N -11.2085 63.1522 -13.4272 N 11 C -10.0336 63.9482 -12.9604 C 12 C -11.0839 62.7951 -14.8735 C 13 C -17.8161 57.5564 -10.7790 C 14 C -17.9798 56.2057 -10.9412 C 15 C -16.8570 55.3761 -11.0621 C 16 C -14.6857 54.6204 -10.1918 C 17 C -15.8943 55.3276 -10.0212 C 18 C -16.5953 54.6669 -12.2533 C 19 C -15.4063 53.9193 -12.4068 C 20 C -14.4454 53.9073 -11.3799 C 21 C -19.3367 55.6168 -11.0676 C 22 C -18.8812 58.3778 -10.3707 C 23 C -19.4279 59.3513 -11.2449 C 24 C -20.5287 60.1368 -10.8478 C 25 C -21.1065 59.9540 -9.5803 C 26 C -20.5542 59.0150 -8.6913 C 27 C -19.4442 58.2439 -9.0773 C 28 O -22.2086 60.6433 -9.2008 O 29 C -19.5783 54.1418 -11.5020 C 30 C -19.9123 53.1753 -10.3327 C 31 Cl -20.4849 51.6366 -10.9426 Cl 32 H -14.3087 60.3771 -9.9168 H 33 H -16.3041 59.2027 -9.2615 H 34 H -16.5970 57.5819 -13.1577 H 35 H -14.5402 58.6686 -13.7497 H 36 H -13.4434 61.7463 -13.5334 H 37 H -13.5521 62.1377 -11.7967 H 38 H -11.2500 62.1929 -11.5022 H 39 H -10.9068 61.1161 -12.8398 H 40 H -12.0057 63.7843 -13.3626 H 41 H -10.2007 64.2932 -11.9373 H 42 H -9.8915 64.8350 -13.5798 H 43 H -9.1156 63.3520 -12.9819 H 44 H -10.2575 62.0981 -15.0395 H 45 H -10.9082 63.6833 -15.4840 H 46 H -12.0056 62.3359 -15.2343 H 47 H -13.9775 54.6494 -9.4615 H 48 H -16.0439 55.8374 -9.1444 H 49 H -17.2195 54.7397 -13.0522 H 50 H -15.2210 53.4178 -13.2846 H 51 H -13.5577 53.4056 -11.5119 H 52 H -19.8484 55.7299 -10.1127 H 53 H -19.8826 56.2522 -11.7734 H 54 H -19.0457 59.4837 -12.1855 H 55 H -20.9180 60.8279 -11.4992 H 56 H -20.9671 58.8810 -7.7644 H 57 H -19.0619 57.5664 -8.4154 H 58 H -22.0702 61.5574 -9.5181 H 59 H -20.4288 54.1271 -12.2080 H 60 H -18.7199 53.7548 -12.0603 H 61 H -19.0293 53.0148 -9.7113 H 62 H -20.6914 53.6100 -9.7112 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 12 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 @PROPERTY_DATA Total_Score | 8.8733 Crash | -4.1226 Polar | 4.1764 FragIndex | 1 FragRMSD | 0.575 @MOLECULE BindingDB_22425 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.5375 59.5790 -11.2288 C 2 C -15.1346 59.0410 -12.3867 C 3 C -16.3153 58.2753 -12.2943 C 4 C -16.9055 58.0067 -11.0346 C 5 C -16.3097 58.5702 -9.8821 C 6 C -15.1309 59.3225 -9.9765 C 7 O -13.3395 60.2451 -11.2991 O 8 C -13.3818 61.6318 -10.8827 C 9 C -11.9384 62.1821 -10.7610 C 10 N -11.2998 62.6129 -12.0534 N 11 C -9.9609 63.2276 -11.8137 C 12 C -11.2328 61.5335 -13.0874 C 13 C -18.0932 57.2593 -10.9310 C 14 C -18.1093 55.9181 -11.1856 C 15 C -16.9159 55.1880 -11.3428 C 16 C -15.5361 53.5241 -12.5304 C 17 C -16.7263 54.2740 -12.4143 C 18 C -15.8674 55.3269 -10.3969 C 19 C -14.6676 54.6052 -10.5273 C 20 C -14.5002 53.6985 -11.5903 C 21 C -19.3423 55.1048 -11.2570 C 22 C -19.1911 57.9685 -10.4242 C 23 C -19.6950 57.6871 -9.1316 C 24 C -20.6882 58.4955 -8.5502 C 25 C -21.1766 59.6194 -9.2390 C 26 C -20.6728 59.9264 -10.5191 C 27 C -19.6860 59.1114 -11.1004 C 28 O -22.1065 60.4099 -8.6407 O 29 C -19.4981 54.0959 -10.0761 C 30 C -20.0103 52.8830 -10.4572 C 31 N -20.4275 51.8622 -10.7836 N 32 H -14.6956 59.1997 -13.2987 H 33 H -16.7199 57.8958 -13.1519 H 34 H -16.6997 58.3880 -8.9546 H 35 H -14.7018 59.6838 -9.1198 H 36 H -13.9445 62.2317 -11.6107 H 37 H -13.8790 61.7303 -9.9060 H 38 H -11.9919 63.0583 -10.1030 H 39 H -11.3046 61.4493 -10.2431 H 40 H -11.8984 63.3635 -12.4112 H 41 H -10.0374 64.0574 -11.1016 H 42 H -9.5657 63.6392 -12.7463 H 43 H -9.2555 62.4919 -11.4204 H 44 H -10.6358 60.6847 -12.7310 H 45 H -10.7804 61.9284 -14.0036 H 46 H -12.2425 61.1812 -13.3407 H 47 H -15.4162 52.8691 -13.3068 H 48 H -17.4458 54.1391 -13.1273 H 49 H -15.9643 55.9473 -9.5940 H 50 H -13.9147 54.7413 -9.8450 H 51 H -13.6338 53.1639 -11.6798 H 52 H -20.2359 55.7386 -11.2887 H 53 H -19.3638 54.5736 -12.2146 H 54 H -19.3106 56.9129 -8.5809 H 55 H -21.0331 58.2812 -7.6081 H 56 H -21.0098 60.7527 -11.0175 H 57 H -19.3118 59.3728 -12.0141 H 58 H -21.9693 61.3231 -8.9731 H 59 H -18.5379 53.8875 -9.5995 H 60 H -20.1620 54.5112 -9.3153 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 3 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 12 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 @PROPERTY_DATA Total_Score | 11.2152 Crash | -1.7719 Polar | 3.6377 FragIndex | 1 FragRMSD | 0.309 @MOLECULE BindingDB_22426 63 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.4724 59.4764 -11.7217 C 2 C -15.0420 58.6734 -12.7358 C 3 C -16.2177 57.9307 -12.4902 C 4 C -16.8496 57.9809 -11.2238 C 5 C -16.2805 58.8046 -10.2199 C 6 C -15.1046 59.5327 -10.4647 C 7 O -13.2576 60.0944 -11.8835 O 8 C -13.3303 61.5111 -12.1569 C 9 C -11.8915 62.1050 -12.2401 C 10 N -11.4356 62.9467 -11.0732 N 11 C -11.6524 62.3238 -9.7238 C 12 C -10.0308 63.4296 -11.2519 C 13 C -17.9982 57.2262 -10.9432 C 14 C -18.0353 55.8644 -11.1075 C 15 C -16.8638 55.1154 -11.4011 C 16 C -14.5279 54.5419 -10.8644 C 17 C -15.7034 55.2616 -10.5938 C 18 C -16.8004 54.1946 -12.4807 C 19 C -15.6330 53.4512 -12.7365 C 20 C -14.4903 53.6342 -11.9377 C 21 C -19.2896 55.0713 -10.9905 C 22 C -19.0726 57.9861 -10.4421 C 23 C -19.5634 57.7874 -9.1275 C 24 C -20.6172 58.5698 -8.6134 C 25 C -21.1774 59.6007 -9.3894 C 26 C -20.6680 59.8521 -10.6766 C 27 C -19.6318 59.0529 -11.1954 C 28 O -22.2128 60.3272 -8.8976 O 29 C -19.4597 54.1210 -9.7614 C 30 C -18.3021 54.0933 -8.7244 C 31 C -18.4789 53.1781 -7.7163 C 32 N -18.6217 52.4147 -6.8730 N 33 H -14.5832 58.6231 -13.6556 H 34 H -16.5926 57.3514 -13.2427 H 35 H -16.6997 58.8421 -9.2813 H 36 H -14.6961 60.0902 -9.7093 H 37 H -13.8272 61.6675 -13.1266 H 38 H -13.8887 62.0582 -11.3750 H 39 H -11.1699 61.3077 -12.4208 H 40 H -11.8735 62.7605 -13.1191 H 41 H -12.0164 63.7984 -11.1114 H 42 H -12.7298 62.1891 -9.5409 H 43 H -11.2692 62.9798 -8.9276 H 44 H -11.1547 61.3457 -9.6657 H 45 H -9.3250 62.6009 -11.2086 H 46 H -9.7764 64.1532 -10.4756 H 47 H -9.9247 63.9340 -12.2154 H 48 H -13.7018 54.6729 -10.2803 H 49 H -15.7066 55.8850 -9.7839 H 50 H -17.5968 54.0649 -13.1047 H 51 H -15.6085 52.7884 -13.5147 H 52 H -13.6341 53.1034 -12.1365 H 53 H -20.1565 55.7341 -11.0162 H 54 H -19.4199 54.4583 -11.8795 H 55 H -19.1429 57.0908 -8.5121 H 56 H -20.9707 58.4040 -7.6649 H 57 H -21.0531 60.6123 -11.2448 H 58 H -19.2765 59.2588 -12.1358 H 59 H -21.9642 61.2772 -9.0186 H 60 H -20.3810 54.3829 -9.2271 H 61 H -19.6049 53.1136 -10.1464 H 62 H -17.3683 53.8482 -9.2165 H 63 H -18.2072 55.0810 -8.2540 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 31 32 3 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 @PROPERTY_DATA Total_Score | 10.2515 Crash | -2.9946 Polar | 3.4436 FragIndex | 1 FragRMSD | 0.190 @MOLECULE BindingDB_22427 62 64 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.4113 59.3624 -11.9048 C 2 C -15.1522 58.6583 -12.8761 C 3 C -16.3500 58.0073 -12.5239 C 4 C -16.8238 58.0158 -11.1881 C 5 C -16.0704 58.7281 -10.2217 C 6 C -14.8782 59.3908 -10.5738 C 7 O -13.1802 59.8993 -12.2130 O 8 C -13.1806 61.3099 -12.5248 C 9 C -11.7281 61.8423 -12.2808 C 10 N -11.3096 62.9718 -13.1757 N 11 C -10.1678 63.7496 -12.6087 C 12 C -10.9938 62.5385 -14.5713 C 13 C -17.9783 57.3064 -10.8052 C 14 C -18.0788 55.9401 -10.9102 C 15 C -16.9424 55.1433 -11.1421 C 16 C -14.6631 54.4624 -10.5285 C 17 C -15.8059 55.2480 -10.3029 C 18 C -16.8920 54.2307 -12.2320 C 19 C -15.7549 53.4258 -12.4465 C 20 C -14.6373 53.5472 -11.6005 C 21 C -19.3553 55.1945 -10.7264 C 22 C -19.0225 58.1108 -10.3194 C 23 C -19.6814 59.0238 -11.1833 C 24 C -20.7541 59.8115 -10.7193 C 25 C -21.2023 59.6825 -9.3928 C 26 C -20.5432 58.7979 -8.5152 C 27 C -19.4456 58.0397 -8.9715 C 28 O -22.3021 60.3611 -8.9594 O 29 C -19.5586 54.6244 -9.2974 C 30 N -18.5462 53.7452 -8.9280 N 31 N -18.5237 53.1762 -7.9087 N 32 N -18.4774 52.6084 -6.8940 N 33 H -14.8099 58.6165 -13.8393 H 34 H -16.8748 57.5279 -13.2652 H 35 H -16.3759 58.7569 -9.2464 H 36 H -14.3386 59.8810 -9.8541 H 37 H -13.4970 61.4825 -13.5441 H 38 H -13.8690 61.8612 -11.8555 H 39 H -11.6769 62.1755 -11.2376 H 40 H -11.0093 61.0111 -12.3803 H 41 H -12.1007 63.6178 -13.2255 H 42 H -10.4209 64.1803 -11.6354 H 43 H -9.9004 64.5800 -13.2656 H 44 H -9.2868 63.1124 -12.4818 H 45 H -10.1575 61.8272 -14.5764 H 46 H -10.7346 63.3856 -15.2146 H 47 H -11.8479 62.0338 -15.0176 H 48 H -13.8395 54.5714 -9.9409 H 49 H -15.8024 55.8958 -9.5191 H 50 H -17.6670 54.1593 -12.8914 H 51 H -15.7288 52.7741 -13.2366 H 52 H -13.7995 52.9789 -11.7731 H 53 H -20.2068 55.8279 -10.9680 H 54 H -19.4147 54.3578 -11.4311 H 55 H -19.3925 59.1119 -12.1642 H 56 H -21.2336 60.4436 -11.3550 H 57 H -20.8599 58.7073 -7.5444 H 58 H -18.9427 57.4486 -8.2968 H 59 H -22.1568 61.2883 -9.2329 H 60 H -19.5941 55.4487 -8.5725 H 61 H -20.5142 54.1004 -9.2421 H 62 H -19.2258 52.6281 -6.3261 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 2 34 31 32 2 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 32 62 1 @PROPERTY_DATA Total_Score | 10.7259 Crash | -2.8304 Polar | 4.1739 FragIndex | 1 FragRMSD | 0.304 @MOLECULE BindingDB_22428 65 67 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.0017 58.7251 -11.6427 C 2 C -14.5882 58.6486 -10.3602 C 3 C -15.9298 58.2591 -10.2108 C 4 C -16.7095 57.9133 -11.3377 C 5 C -16.1368 58.0340 -12.6272 C 6 C -14.7908 58.4314 -12.7726 C 7 O -12.6364 58.9363 -11.8200 O 8 C -12.0068 59.9925 -11.0639 C 9 C -11.9746 61.3440 -11.8371 C 10 N -12.2445 62.5641 -11.0124 N 11 C -13.6330 62.6301 -10.4635 C 12 C -11.1986 62.8510 -9.9954 C 13 C -17.9506 57.2982 -11.1443 C 14 C -18.1581 55.9805 -11.4384 C 15 C -17.1324 55.1848 -11.9813 C 16 C -16.1150 54.0047 -13.8907 C 17 C -17.1637 54.7707 -13.3371 C 18 C -16.0216 54.7775 -11.1900 C 19 C -14.9744 54.0114 -11.7441 C 20 C -15.0144 53.6292 -13.0939 C 21 C -19.4455 55.2818 -11.2233 C 22 C -18.9295 58.1104 -10.5549 C 23 C -19.3651 57.8862 -9.2246 C 24 C -20.3673 58.6854 -8.6437 C 25 C -20.9389 59.7436 -9.3753 C 26 C -20.4918 60.0008 -10.6883 C 27 C -19.4884 59.1972 -11.2675 C 28 O -21.9021 60.5053 -8.8005 O 29 C -19.3797 54.0769 -10.2541 C 30 C -18.8919 54.3823 -8.8132 C 31 N -18.2357 53.2599 -8.3192 N 32 N -18.4611 52.6915 -7.3246 N 33 N -18.6528 52.0738 -6.3583 N 34 H -14.0234 58.8585 -9.5311 H 35 H -16.3099 58.1489 -9.2693 H 36 H -16.6735 57.8002 -13.4593 H 37 H -14.3645 58.4856 -13.7061 H 38 H -12.4469 60.1086 -10.0690 H 39 H -10.9778 59.6551 -10.8932 H 40 H -10.9877 61.4507 -12.3077 H 41 H -12.6924 61.3059 -12.6561 H 42 H -12.2002 63.3444 -11.6748 H 43 H -14.3632 62.5372 -11.2647 H 44 H -13.8111 63.6055 -10.0004 H 45 H -13.8212 61.8466 -9.7236 H 46 H -11.2822 62.1832 -9.1380 H 47 H -11.2995 63.8812 -9.6479 H 48 H -10.1999 62.7507 -10.4218 H 49 H -16.1472 53.7348 -14.8788 H 50 H -17.9387 55.0497 -13.9500 H 51 H -15.9577 55.0511 -10.2066 H 52 H -14.1715 53.7506 -11.1675 H 53 H -14.2500 53.0981 -13.4997 H 54 H -20.2295 55.9401 -10.8616 H 55 H -19.8111 54.9061 -12.1832 H 56 H -18.9488 57.1400 -8.6649 H 57 H -20.6656 58.5140 -7.6807 H 58 H -20.8879 60.7860 -11.2223 H 59 H -19.1757 59.4122 -12.2196 H 60 H -21.7852 61.4141 -9.1387 H 61 H -20.3761 53.6283 -10.1760 H 62 H -18.7353 53.3188 -10.7047 H 63 H -18.1748 55.2100 -8.7989 H 64 H -19.7500 54.6533 -8.1827 H 65 H -18.3690 51.1781 -6.3583 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 31 32 2 35 32 33 2 36 2 34 1 37 3 35 1 38 5 36 1 39 6 37 1 40 8 38 1 41 8 39 1 42 9 40 1 43 9 41 1 44 10 42 1 45 11 43 1 46 11 44 1 47 11 45 1 48 12 46 1 49 12 47 1 50 12 48 1 51 16 49 1 52 17 50 1 53 18 51 1 54 19 52 1 55 20 53 1 56 21 54 1 57 21 55 1 58 23 56 1 59 24 57 1 60 26 58 1 61 27 59 1 62 28 60 1 63 29 61 1 64 29 62 1 65 30 63 1 66 30 64 1 67 33 65 1 @PROPERTY_DATA Total_Score | 8.9308 Crash | -3.7791 Polar | 2.8517 FragIndex | 1 FragRMSD | 0.564 @MOLECULE BindingDB_22429 66 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.0701 59.1452 -11.6641 C 2 C -14.6105 59.1680 -10.3692 C 3 C -15.8939 58.6468 -10.1195 C 4 C -16.6501 58.0446 -11.1563 C 5 C -16.1177 58.0638 -12.4681 C 6 C -14.8358 58.5911 -12.7172 C 7 O -12.7562 59.5028 -11.8113 O 8 C -12.3959 60.5292 -12.7527 C 9 C -12.7257 61.9806 -12.3066 C 10 N -11.8470 62.6041 -11.2675 N 11 C -12.1107 62.1340 -9.8749 C 12 C -10.3830 62.6007 -11.5895 C 13 C -17.8477 57.3651 -10.8843 C 14 C -18.0038 56.0220 -11.1121 C 15 C -16.8704 55.1982 -11.2983 C 16 C -15.6596 53.4197 -12.5000 C 17 C -16.8110 54.2170 -12.3223 C 18 C -15.7523 55.3250 -10.4322 C 19 C -14.5967 54.5460 -10.6216 C 20 C -14.5507 53.5853 -11.6474 C 21 C -19.3152 55.3315 -11.1209 C 22 C -18.8711 58.1719 -10.3945 C 23 C -19.1501 58.2188 -9.0068 C 24 C -20.2385 58.9693 -8.5236 C 25 C -21.0802 59.6609 -9.4118 C 26 C -20.7918 59.6432 -10.7927 C 27 C -19.6893 58.9166 -11.2778 C 28 O -22.1919 60.2633 -8.9387 O 29 C -19.5578 54.3347 -9.9424 C 30 C -19.5563 54.9621 -8.5217 C 31 S -20.8250 56.2415 -8.2670 S 32 C -22.2309 55.2366 -7.7054 C 33 H -14.0569 59.5134 -9.5842 H 34 H -16.2260 58.6428 -9.1569 H 35 H -16.6387 57.6496 -13.2446 H 36 H -14.4523 58.5408 -13.6597 H 37 H -11.3199 60.4545 -12.9132 H 38 H -12.8755 60.3288 -13.7120 H 39 H -12.6695 62.6113 -13.1964 H 40 H -13.7678 62.0169 -11.9832 H 41 H -12.1065 63.5981 -11.2646 H 42 H -13.1836 62.2205 -9.6497 H 43 H -11.5662 62.7576 -9.1587 H 44 H -11.7938 61.0944 -9.7356 H 45 H -9.9609 61.5996 -11.4963 H 46 H -9.8472 63.2662 -10.9081 H 47 H -10.2201 62.9619 -12.6095 H 48 H -15.6225 52.7320 -13.2556 H 49 H -17.5846 54.1004 -12.9760 H 50 H -15.7508 56.0073 -9.6724 H 51 H -13.7873 54.6793 -10.0084 H 52 H -13.7082 53.0156 -11.7883 H 53 H -20.1424 56.0389 -11.1469 H 54 H -19.4029 54.7706 -12.0573 H 55 H -18.5423 57.7398 -8.3418 H 56 H -20.4546 58.9558 -7.5204 H 57 H -21.3999 60.1388 -11.4451 H 58 H -19.5005 58.9163 -12.2810 H 59 H -22.0835 61.2110 -9.1634 H 60 H -20.5156 53.8281 -10.1053 H 61 H -18.7853 53.5542 -9.9844 H 62 H -19.6680 54.1566 -7.7922 H 63 H -18.5758 55.4143 -8.3501 H 64 H -22.4819 54.4631 -8.4317 H 65 H -23.0882 55.8865 -7.5890 H 66 H -22.0041 54.7929 -6.7380 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 31 32 1 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 32 64 1 67 32 65 1 68 32 66 1 @PROPERTY_DATA Total_Score | 6.3363 Crash | -7.6195 Polar | 3.2707 FragIndex | 1 FragRMSD | 0.293 @MOLECULE BindingDB_22434 60 62 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.3646 59.2587 -11.9307 C 2 C -14.9128 59.3415 -10.6369 C 3 C -16.1385 58.7218 -10.3450 C 4 C -16.8293 57.9810 -11.3354 C 5 C -16.2872 57.9404 -12.6440 C 6 C -15.0592 58.5589 -12.9351 C 7 O -13.1140 59.7365 -12.1879 O 8 C -13.0504 61.1475 -12.4256 C 9 C -11.5417 61.5289 -12.5293 C 10 N -11.2728 62.8517 -13.1725 N 11 C -9.8719 63.3199 -12.9408 C 12 C -11.6170 62.8734 -14.6309 C 13 C -17.9843 57.2411 -11.0082 C 14 C -18.0265 55.8818 -11.1607 C 15 C -16.8409 55.1224 -11.3146 C 16 C -14.5592 54.6029 -10.5500 C 17 C -15.7642 55.3162 -10.4107 C 18 C -16.6815 54.1541 -12.3407 C 19 C -15.4769 53.4286 -12.4718 C 20 C -14.4128 53.6539 -11.5812 C 21 C -19.2816 55.1003 -11.1390 C 22 C -19.0484 57.9897 -10.4645 C 23 C -19.5460 57.6975 -9.1697 C 24 C -20.5565 58.4900 -8.5847 C 25 C -21.0860 59.5942 -9.2792 C 26 C -20.5922 59.9062 -10.5607 C 27 C -19.5868 59.1122 -11.1455 C 28 O -22.0431 60.3444 -8.6820 O 29 C -19.3922 54.0810 -9.9684 C 30 O -20.3078 54.5151 -8.9724 O 31 H -14.4003 59.8248 -9.8912 H 32 H -16.4867 58.7643 -9.3821 H 33 H -16.7623 57.4197 -13.3885 H 34 H -14.6499 58.4594 -13.8687 H 35 H -13.5613 61.3923 -13.3606 H 36 H -13.5026 61.7136 -11.6033 H 37 H -11.1511 61.5042 -11.5009 H 38 H -11.0224 60.7278 -13.0778 H 39 H -11.8800 63.5298 -12.7167 H 40 H -9.6600 63.3855 -11.8722 H 41 H -9.7333 64.3112 -13.3644 H 42 H -9.1541 62.6386 -13.4004 H 43 H -11.0281 62.1378 -15.1824 H 44 H -11.4287 63.8591 -15.0533 H 45 H -12.6763 62.6512 -14.7821 H 46 H -13.7779 54.7873 -9.9080 H 47 H -15.8413 55.9847 -9.6416 H 48 H -17.4211 53.9990 -13.0270 H 49 H -15.3683 52.7494 -13.2270 H 50 H -13.5252 53.1488 -11.6957 H 51 H -20.1517 55.7545 -11.1191 H 52 H -19.3735 54.5560 -12.0826 H 53 H -19.1532 56.9236 -8.6271 H 54 H -20.8862 58.2704 -7.6440 H 55 H -20.9546 60.7130 -11.0718 H 56 H -19.2350 59.3707 -12.0766 H 57 H -21.8622 61.2907 -8.9166 H 58 H -19.7380 53.1159 -10.3385 H 59 H -18.4334 53.9186 -9.4710 H 60 H -21.1953 54.3207 -9.3425 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 2 31 1 34 3 32 1 35 5 33 1 36 6 34 1 37 8 35 1 38 8 36 1 39 9 37 1 40 9 38 1 41 10 39 1 42 11 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 12 45 1 48 16 46 1 49 17 47 1 50 18 48 1 51 19 49 1 52 20 50 1 53 21 51 1 54 21 52 1 55 23 53 1 56 24 54 1 57 26 55 1 58 27 56 1 59 28 57 1 60 29 58 1 61 29 59 1 62 30 60 1 @PROPERTY_DATA Total_Score | 11.2064 Crash | -1.3469 Polar | 4.5893 FragIndex | 1 FragRMSD | 0.195 @MOLECULE BindingDB_22435 63 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.4178 59.4117 -11.5536 C 2 C -14.9928 58.6843 -12.6202 C 3 C -16.2284 58.0407 -12.4610 C 4 C -16.8928 58.0244 -11.2079 C 5 C -16.3187 58.7789 -10.1535 C 6 C -15.1019 59.4612 -10.3273 C 7 O -13.1350 59.8897 -11.5839 O 8 C -12.5776 60.4109 -12.8118 C 9 C -12.8853 61.9242 -13.0087 C 10 N -11.7208 62.8000 -13.3752 N 11 C -10.6432 62.8399 -12.3396 C 12 C -11.1918 62.5908 -14.7618 C 13 C -18.0473 57.2482 -10.9874 C 14 C -18.0734 55.8830 -11.1645 C 15 C -16.9090 55.1538 -11.4575 C 16 C -15.6398 53.5867 -12.8882 C 17 C -16.8143 54.3111 -12.5969 C 18 C -15.7626 55.2440 -10.6203 C 19 C -14.5871 54.5476 -10.9273 C 20 C -14.5216 53.7012 -12.0494 C 21 C -19.3225 55.0875 -11.0572 C 22 C -19.1580 57.9836 -10.5434 C 23 C -19.6534 59.0677 -11.3086 C 24 C -20.6613 59.9094 -10.8076 C 25 C -21.2103 59.6766 -9.5315 C 26 C -20.7363 58.6011 -8.7610 C 27 C -19.7165 57.7668 -9.2598 C 28 O -22.2127 60.4525 -9.0479 O 29 C -19.5170 54.1699 -9.7969 C 30 C -18.4112 54.1796 -8.7079 C 31 O -18.6518 53.2080 -7.6874 O 32 H -14.4944 58.5951 -13.5072 H 33 H -16.6206 57.5236 -13.2582 H 34 H -16.7471 58.7855 -9.2244 H 35 H -14.6913 59.9634 -9.5297 H 36 H -11.4996 60.2692 -12.7239 H 37 H -12.8927 59.8547 -13.7079 H 38 H -13.6451 62.0311 -13.7880 H 39 H -13.3416 62.3241 -12.0975 H 40 H -12.1095 63.7433 -13.3931 H 41 H -11.0669 63.1610 -11.3805 H 42 H -9.8667 63.5634 -12.6129 H 43 H -10.1673 61.8616 -12.1998 H 44 H -10.5945 61.6778 -14.8343 H 45 H -10.5594 63.4402 -15.0475 H 46 H -12.0135 62.5363 -15.4853 H 47 H -15.5982 52.9881 -13.7166 H 48 H -17.5957 54.2356 -13.2633 H 49 H -15.7747 55.8346 -9.7912 H 50 H -13.7578 54.6443 -10.3179 H 51 H -13.6612 53.1933 -12.2664 H 52 H -20.2014 55.7295 -11.1292 H 53 H -19.4241 54.4479 -11.9399 H 54 H -19.2676 59.2647 -12.2336 H 55 H -21.0036 60.6855 -11.3809 H 56 H -21.1247 58.4285 -7.8291 H 57 H -19.3610 57.0199 -8.6554 H 58 H -21.9692 61.3841 -9.2691 H 59 H -20.4496 54.4552 -9.2967 H 60 H -19.6398 53.1370 -10.1257 H 61 H -17.4363 53.9685 -9.1563 H 62 H -18.3710 55.1683 -8.2328 H 63 H -18.0603 52.4578 -7.9260 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 2 32 1 35 3 33 1 36 5 34 1 37 6 35 1 38 8 36 1 39 8 37 1 40 9 38 1 41 9 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 11 43 1 46 12 44 1 47 12 45 1 48 12 46 1 49 16 47 1 50 17 48 1 51 18 49 1 52 19 50 1 53 20 51 1 54 21 52 1 55 21 53 1 56 23 54 1 57 24 55 1 58 26 56 1 59 27 57 1 60 28 58 1 61 29 59 1 62 29 60 1 63 30 61 1 64 30 62 1 65 31 63 1 @PROPERTY_DATA Total_Score | 10.0920 Crash | -3.0429 Polar | 4.2257 FragIndex | 1 FragRMSD | 0.237 @MOLECULE BindingDB_22436 66 68 0 0 0 SMALL NO_CHARGES @ATOM 1 C -14.4917 59.8459 -11.1732 C 2 C -15.1410 59.6506 -9.9431 C 3 C -16.2824 58.8409 -9.8583 C 4 C -16.8324 58.2097 -11.0042 C 5 C -16.1740 58.4201 -12.2480 C 6 C -15.0064 59.2231 -12.3302 C 7 O -13.3143 60.5439 -11.1716 O 8 C -13.2981 61.8477 -11.8156 C 9 C -12.7822 61.7272 -13.2783 C 10 N -11.7114 62.7222 -13.6109 N 11 C -10.4804 62.5570 -12.7575 C 12 C -11.3558 62.7083 -15.0604 C 13 C -18.0034 57.4364 -10.8846 C 14 C -18.0622 56.0866 -11.1260 C 15 C -16.8900 55.3379 -11.3565 C 16 C -15.6860 53.5330 -12.5338 C 17 C -16.8292 54.3480 -12.3757 C 18 C -15.7782 55.4615 -10.4829 C 19 C -14.6323 54.6484 -10.6464 C 20 C -14.5871 53.6742 -11.6601 C 21 C -19.3198 55.2938 -11.1342 C 22 C -19.1357 58.1794 -10.4873 C 23 C -19.6668 59.1992 -11.3114 C 24 C -20.7477 59.9919 -10.8773 C 25 C -21.3293 59.7749 -9.6133 C 26 C -20.7920 58.7868 -8.7753 C 27 C -19.7099 57.9916 -9.2052 C 28 O -22.4048 60.4875 -9.1866 O 29 C -19.3991 54.1063 -10.1211 C 30 C -19.2290 54.4920 -8.6255 C 31 C -18.3719 53.4453 -7.8647 C 32 O -19.0631 52.8969 -6.7462 O 33 H -14.7776 60.0954 -9.0996 H 34 H -16.7006 58.6920 -8.9366 H 35 H -16.5391 57.9937 -13.1061 H 36 H -14.5334 59.3381 -13.2294 H 37 H -14.2883 62.3265 -11.7855 H 38 H -12.6250 62.4866 -11.2195 H 39 H -12.3962 60.7148 -13.4573 H 40 H -13.6374 61.9013 -13.9319 H 41 H -12.0972 63.6541 -13.4344 H 42 H -10.7558 62.6026 -11.6853 H 43 H -9.7546 63.3724 -12.9584 H 44 H -9.9924 61.5847 -12.9499 H 45 H -10.9669 61.7384 -15.3747 H 46 H -10.6086 63.4733 -15.2885 H 47 H -12.2375 62.9399 -15.6618 H 48 H -15.6551 52.8289 -13.2748 H 49 H -17.6149 54.2193 -13.0170 H 50 H -15.7916 56.1321 -9.7127 H 51 H -13.8424 54.7587 -10.0006 H 52 H -13.7682 53.0796 -11.7638 H 53 H -20.2067 55.9004 -10.9729 H 54 H -19.4344 54.8610 -12.1330 H 55 H -19.2551 59.3906 -12.2304 H 56 H -21.1179 60.7160 -11.4980 H 57 H -21.1854 58.6408 -7.8403 H 58 H -19.3250 57.3007 -8.5508 H 59 H -22.1852 61.4299 -9.3308 H 60 H -20.3720 53.6086 -10.2386 H 61 H -18.6379 53.3623 -10.4067 H 62 H -18.7076 55.4600 -8.5605 H 63 H -20.2177 54.6024 -8.1682 H 64 H -18.0960 52.6247 -8.5263 H 65 H -17.4508 53.9182 -7.5203 H 66 H -18.6388 52.0220 -6.6029 H @BOND 1 1 2 2 2 1 6 1 3 1 7 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 13 1 8 5 6 2 9 7 8 1 10 8 9 1 11 9 10 1 12 10 11 1 13 10 12 1 14 13 14 2 15 13 22 1 16 14 15 1 17 14 21 1 18 15 17 2 19 15 18 1 20 16 17 1 21 16 20 2 22 18 19 2 23 19 20 1 24 21 29 1 25 22 23 1 26 22 27 2 27 23 24 2 28 24 25 1 29 25 26 2 30 25 28 1 31 26 27 1 32 29 30 1 33 30 31 1 34 31 32 1 35 2 33 1 36 3 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 9 39 1 42 9 40 1 43 10 41 1 44 11 42 1 45 11 43 1 46 11 44 1 47 12 45 1 48 12 46 1 49 12 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 19 51 1 54 20 52 1 55 21 53 1 56 21 54 1 57 23 55 1 58 24 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 29 61 1 64 30 62 1 65 30 63 1 66 31 64 1 67 31 65 1 68 32 66 1 @PROPERTY_DATA Total_Score | 8.4224 Crash | -6.2915 Polar | 4.3180 FragIndex | 1 FragRMSD | 0.291