@MOLECULE BindingDB_19776 70 73 0 0 0 SMALL NO_CHARGES @ATOM 1 C -21.7612 -3.0141 34.8161 C 2 C -21.9510 -3.5887 33.4846 C 3 C -18.8559 -3.4594 34.3027 C 4 C -20.8302 -3.5075 35.8216 C 5 O -22.5300 -2.1323 35.1783 O 6 N -19.6348 -4.1282 35.3091 N 7 C -17.6471 -6.3722 35.4366 C 8 C -15.7245 -6.3620 34.0060 C 9 C -17.2084 -7.5689 36.0490 C 10 C -16.0010 -8.1493 35.6212 C 11 C -15.2318 -7.5387 34.6018 C 12 N -16.9016 -5.8068 34.4320 N 13 S -19.1521 -5.6379 35.9272 S 14 O -19.1144 -5.5495 37.5207 O 15 O -20.2714 -6.6981 35.5209 O 16 N -22.2369 -4.9943 33.5565 N 17 C -23.3822 -5.5535 33.9465 C 18 O -24.3660 -4.8581 34.1791 O 19 C -23.4874 -7.0053 34.0857 C 20 C -24.2695 -7.6594 32.9046 C 21 C -24.4757 -9.2109 33.0040 C 22 C -25.5060 -9.6990 31.9505 C 23 C -23.1557 -10.0201 32.8664 C 24 N -24.1542 -7.2996 35.3266 N 25 C -23.6498 -7.8656 36.4169 C 26 O -22.4781 -8.2204 36.4699 O 27 C -24.4316 -8.0552 37.5429 C 28 C -25.8008 -7.8013 37.6772 C 29 O -23.9625 -8.5247 38.7339 O 30 C -24.9927 -8.5585 39.6145 C 31 C -26.1523 -8.1049 38.9840 C 32 C -27.3751 -8.0275 39.6708 C 33 C -27.4118 -8.4115 41.0263 C 34 C -26.2407 -8.8684 41.6714 C 35 C -25.0197 -8.9462 40.9632 C 36 C -20.7569 -3.2739 32.5352 C 37 C -19.3522 -3.8639 32.8816 C 38 C -18.3339 -3.4160 31.7905 C 39 H -22.8132 -3.1003 33.0055 H 40 H -18.9166 -2.3678 34.4210 H 41 H -17.7979 -3.7268 34.4400 H 42 H -20.5151 -2.6660 36.4536 H 43 H -21.3866 -4.2006 36.4624 H 44 H -15.2044 -5.9085 33.2479 H 45 H -17.7694 -8.0167 36.7898 H 46 H -15.6741 -9.0161 36.0585 H 47 H -14.3443 -7.9581 34.3002 H 48 H -21.5339 -5.5915 33.2671 H 49 H -22.4761 -7.4203 34.0792 H 50 H -25.2569 -7.1804 32.8481 H 51 H -23.7428 -7.4366 31.9709 H 52 H -24.9010 -9.4433 33.9863 H 53 H -26.4502 -9.1647 32.0691 H 54 H -25.7092 -10.7634 32.0806 H 55 H -25.1338 -9.5345 30.9374 H 56 H -22.6834 -9.8218 31.9034 H 57 H -23.3525 -11.0913 32.9409 H 58 H -22.4530 -9.7618 33.6593 H 59 H -25.0900 -7.0436 35.3759 H 60 H -26.4341 -7.4549 36.9551 H 61 H -28.2213 -7.7046 39.1961 H 62 H -28.2918 -8.3633 41.5450 H 63 H -26.2806 -9.1452 42.6531 H 64 H -24.1736 -9.2726 41.4305 H 65 H -21.0350 -3.6436 31.5440 H 66 H -20.6738 -2.1840 32.4572 H 67 H -19.4150 -4.9593 32.8400 H 68 H -18.2623 -2.3252 31.7477 H 69 H -18.6410 -3.7774 30.8105 H 70 H -17.3444 -3.8187 31.9973 H @BOND 1 1 2 1 2 1 4 1 3 1 5 2 4 2 16 1 5 2 36 1 6 3 6 1 7 3 37 1 8 4 6 1 9 6 13 1 10 7 9 2 11 7 12 1 12 7 13 1 13 8 11 1 14 8 12 2 15 9 10 1 16 10 11 2 17 13 14 2 18 13 15 2 19 16 17 am 20 17 18 2 21 17 19 1 22 19 20 1 23 19 24 1 24 20 21 1 25 21 22 1 26 21 23 1 27 24 25 am 28 25 26 2 29 25 27 1 30 27 28 2 31 27 29 1 32 28 31 1 33 29 30 1 34 30 31 2 35 30 35 1 36 31 32 1 37 32 33 2 38 33 34 1 39 34 35 2 40 36 37 1 41 37 38 1 42 2 39 1 43 3 40 1 44 3 41 1 45 4 42 1 46 4 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 16 48 1 52 19 49 1 53 20 50 1 54 20 51 1 55 21 52 1 56 22 53 1 57 22 54 1 58 22 55 1 59 23 56 1 60 23 57 1 61 23 58 1 62 24 59 1 63 28 60 1 64 32 61 1 65 33 62 1 66 34 63 1 67 35 64 1 68 36 65 1 69 36 66 1 70 37 67 1 71 38 68 1 72 38 69 1 73 38 70 1 @PROPERTY_DATA Total_Score | 5.6664 Crash | -1.3052 Polar | 1.8855 FragIndex | 1 FragRMSD | 1.398