@MOLECULE BindingDB_10884 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.3349 5.7040 14.2112 C 2 C -3.4808 6.3044 13.3409 C 3 S -5.0476 6.1031 14.2280 S 4 O -5.1789 7.1562 15.4127 O 5 O -6.3107 6.1334 13.2615 O 6 C -3.2421 7.7956 12.9875 C 7 C -2.4717 4.1656 14.4880 C 8 N -2.3057 3.2804 13.3022 N 9 C -1.2030 3.5616 12.3547 C 10 C -0.9350 2.3348 11.4589 C 11 C -3.7783 3.7888 15.1022 C 12 C -4.0056 2.5757 15.7871 C 13 C -4.9447 4.5586 14.9861 C 14 S -6.2518 3.7356 15.7364 S 15 C -5.3210 2.3763 16.2186 C 16 S -5.9498 1.0070 17.0740 S 17 O -5.8491 -0.3092 16.1889 O 18 O -5.0882 0.8223 18.3981 O 19 N -7.5473 1.2278 17.5469 N 20 H -1.3756 5.8967 13.7263 H 21 H -2.3096 6.2310 15.1720 H 22 H -3.5445 5.7420 12.4042 H 23 H -3.1553 8.4039 13.8942 H 24 H -4.0731 8.1751 12.3873 H 25 H -2.3188 7.8997 12.4077 H 26 H -1.6847 3.9046 15.2044 H 27 H -2.1250 2.3428 13.6710 H 28 H -3.1829 3.2581 12.7735 H 29 H -1.4802 4.4047 11.7158 H 30 H -0.2867 3.8152 12.9019 H 31 H -0.5676 1.4982 12.0694 H 32 H -0.1735 2.5754 10.7084 H 33 H -1.8460 2.0296 10.9421 H 34 H -3.2712 1.8805 15.9412 H 35 H -7.8361 0.8943 18.4148 H 36 H -8.1394 1.7929 17.0187 H @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 2 6 1 5 3 4 2 6 3 5 2 7 3 13 1 8 7 8 1 9 7 11 1 10 8 9 1 11 9 10 1 12 11 12 1 13 11 13 2 14 12 15 2 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 2 20 16 19 am 21 1 20 1 22 1 21 1 23 2 22 1 24 6 23 1 25 6 24 1 26 6 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 10 33 1 35 12 34 1 36 19 35 1 37 19 36 1 @PROPERTY_DATA Total_Score | 6.8005 Crash | -1.3254 Polar | 4.8846 FragIndex | 1 FragRMSD | 0.881 @MOLECULE BindingDB_13054 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.2269 4.2994 13.5343 C 2 C -2.7592 5.6813 14.0925 C 3 C -3.8613 6.7949 14.0689 C 4 S -5.5050 6.1602 14.5266 S 5 O -6.5725 6.2462 13.3507 O 6 O -6.0829 6.8624 15.8289 O 7 C -3.9243 7.5426 12.7126 C 8 N -2.0463 3.4361 13.2502 N 9 C -2.0816 2.6688 11.9822 C 10 C -0.6799 2.1393 11.6251 C 11 C -4.2446 3.7036 14.4527 C 12 C -5.3293 4.4789 14.8793 C 13 C -4.2741 2.3992 14.9921 C 14 S -6.3451 3.5376 15.8922 S 15 C -5.3795 2.1228 15.8063 C 16 N -5.0282 -0.6786 15.8788 N 17 S -5.7506 0.6435 16.6231 S 18 O -5.0975 0.7671 18.0662 O 19 O -7.3207 0.4411 16.7903 O 20 H -3.7334 4.5041 12.5862 H 21 H -2.4165 5.5424 15.1213 H 22 H -1.8929 6.0310 13.5232 H 23 H -3.5925 7.5374 14.8257 H 24 H -2.9658 8.0185 12.5014 H 25 H -4.6890 8.3206 12.7409 H 26 H -4.1593 6.8564 11.8998 H 27 H -1.2199 4.0360 13.2070 H 28 H -1.9144 2.7797 14.0207 H 29 H -2.7746 1.8309 12.0704 H 30 H -2.4175 3.3145 11.1672 H 31 H 0.0108 2.9766 11.4983 H 32 H -0.7205 1.5727 10.6918 H 33 H -0.3067 1.4859 12.4156 H 34 H -3.5552 1.7007 14.8032 H 35 H -4.5885 -1.3478 16.4188 H 36 H -4.9157 -0.6902 14.9147 H @BOND 1 1 2 1 2 1 8 1 3 1 11 1 4 2 3 1 5 3 4 1 6 3 7 1 7 4 5 2 8 4 6 2 9 4 12 1 10 8 9 1 11 9 10 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 2 16 14 15 1 17 15 17 1 18 16 17 am 19 17 18 2 20 17 19 2 21 1 20 1 22 2 21 1 23 2 22 1 24 3 23 1 25 7 24 1 26 7 25 1 27 7 26 1 28 8 27 1 29 8 28 1 30 9 29 1 31 9 30 1 32 10 31 1 33 10 32 1 34 10 33 1 35 13 34 1 36 16 35 1 37 16 36 1 @PROPERTY_DATA Total_Score | 4.9496 Crash | -2.0406 Polar | 4.0968 FragIndex | 1 FragRMSD | 0.695 @MOLECULE BindingDB_50094370 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.0187 4.5106 15.0091 C 2 S -5.1438 6.0542 14.2564 S 3 C -3.8431 3.7550 15.1162 C 4 S -6.3075 3.6648 15.7627 S 5 C -5.3603 2.3138 16.2363 C 6 S -5.9747 0.9449 17.0996 S 7 C -4.0508 2.5325 15.7947 C 8 C -3.6126 6.2565 13.3172 C 9 C -2.5478 4.1543 14.4881 C 10 C -2.4412 5.6843 14.1624 C 11 O -6.4294 6.1073 13.3263 O 12 O -5.2585 7.1106 15.4394 O 13 O -5.7256 -0.3311 16.1890 O 14 O -5.2268 0.7351 18.4840 O 15 N -7.6352 1.0069 17.3305 N 16 N -2.3441 3.2415 13.3278 N 17 C -3.4059 7.7423 12.9377 C 18 C -1.2179 3.5109 12.4022 C 19 C -0.8822 2.2418 11.5941 C 20 H -3.3061 1.8474 15.9466 H 21 H -3.7018 5.6752 12.3936 H 22 H -1.7471 3.9423 15.2084 H 23 H -1.5019 5.8788 13.6421 H 24 H -2.3892 6.2346 15.1046 H 25 H -8.1452 0.1844 17.2888 H 26 H -8.0928 1.8557 17.2399 H 27 H -2.1857 2.3087 13.7172 H 28 H -3.2071 3.2168 12.7751 H 29 H -4.2612 8.1141 12.3672 H 30 H -2.5120 7.8490 12.3221 H 31 H -3.2955 8.3598 13.8303 H 32 H -1.5023 4.3119 11.7097 H 33 H -0.3254 3.8232 12.9598 H 34 H -0.4142 1.4959 12.2493 H 35 H -0.1866 2.4927 10.7858 H 36 H -1.7872 1.8045 11.1513 H @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 8 1 5 2 11 2 6 2 12 2 7 3 7 1 8 3 9 1 9 4 5 1 10 5 6 1 11 5 7 2 12 6 13 2 13 6 14 2 14 6 15 am 15 8 10 1 16 8 17 1 17 9 10 1 18 9 16 1 19 16 18 1 20 18 19 1 21 7 20 1 22 8 21 1 23 9 22 1 24 10 23 1 25 10 24 1 26 15 25 1 27 15 26 1 28 16 27 1 29 16 28 1 30 17 29 1 31 17 30 1 32 17 31 1 33 18 32 1 34 18 33 1 35 19 34 1 36 19 35 1 37 19 36 1 @PROPERTY_DATA Total_Score | 6.8528 Crash | -1.0429 Polar | 4.5519 FragIndex | 1 FragRMSD | 0.864 @MOLECULE BindingDB_50160672 46 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.9368 4.4675 14.9389 C 2 S -4.9758 6.0242 14.1977 S 3 C -3.7841 3.6892 15.1002 C 4 S -6.2573 3.6784 15.7004 S 5 C -5.3505 2.3190 16.2262 C 6 S -6.0023 0.9918 17.1270 S 7 C -4.0263 2.4922 15.8060 C 8 C -3.3483 6.3156 13.4441 C 9 C -2.4705 4.0528 14.5004 C 10 C -2.2808 5.5977 14.3215 C 11 O -6.1736 6.0826 13.1525 O 12 O -5.2445 7.0288 15.3989 O 13 O -5.7888 -0.2962 16.2234 O 14 O -5.2592 0.7523 18.5106 O 15 N -7.6659 1.0762 17.3254 N 16 N -2.3358 3.2360 13.2641 N 17 C -3.1385 7.8548 13.2850 C 18 O -1.0257 8.0770 15.3006 O 19 C -1.2590 3.5629 12.3028 C 20 C -0.5819 8.3025 13.9445 C 21 C -1.3691 9.2475 16.0609 C 22 C -1.7287 8.3921 12.8939 C 23 C -0.9501 2.3456 11.4104 C 24 H -3.2947 1.8022 15.9983 H 25 H -3.3546 5.8572 12.4526 H 26 H -1.6873 3.7247 15.1900 H 27 H -1.2938 5.7537 13.8983 H 28 H -2.2739 6.0715 15.3073 H 29 H -8.2117 0.3164 17.0741 H 30 H -8.0848 1.9397 17.4702 H 31 H -2.1483 2.2831 13.5796 H 32 H -3.2264 3.2450 12.7612 H 33 H -3.8123 8.1899 12.4874 H 34 H -3.4674 8.3581 14.1981 H 35 H -1.5664 4.3949 11.6672 H 36 H -0.3521 3.8427 12.8406 H 37 H 0.0410 9.2015 13.8856 H 38 H 0.0742 7.4745 13.6771 H 39 H -0.4708 9.8294 16.2871 H 40 H -1.8192 8.9207 17.0032 H 41 H -2.0933 9.8745 15.5334 H 42 H -1.4012 7.9004 11.9712 H 43 H -1.8523 9.4530 12.6543 H 44 H -0.5801 1.5176 12.0190 H 45 H -0.1905 2.6085 10.6731 H 46 H -1.8510 2.0280 10.8840 H @BOND 1 1 2 1 2 1 3 2 3 1 4 1 4 2 8 1 5 2 11 2 6 2 12 2 7 3 7 1 8 3 9 1 9 4 5 1 10 5 6 1 11 5 7 2 12 6 13 2 13 6 14 2 14 6 15 am 15 8 10 1 16 8 17 1 17 9 10 1 18 9 16 1 19 16 19 1 20 17 22 1 21 18 20 1 22 18 21 1 23 19 23 1 24 20 22 1 25 7 24 1 26 8 25 1 27 9 26 1 28 10 27 1 29 10 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 17 33 1 35 17 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 21 40 1 42 21 41 1 43 22 42 1 44 22 43 1 45 23 44 1 46 23 45 1 47 23 46 1 @PROPERTY_DATA Total_Score | 7.6786 Crash | -1.5553 Polar | 4.7055 FragIndex | 1 FragRMSD | 0.875