@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