@MOLECULE BindingDB_10892 43 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.2486 3.5705 14.9690 C 2 C -5.0337 2.4752 15.3877 C 3 C -6.3231 2.7002 15.9071 C 4 C -6.8058 4.0134 16.0366 C 5 C -6.0085 5.1079 15.6498 C 6 C -4.7366 4.8924 15.0970 C 7 N -3.7535 0.5280 13.7924 N 8 S -4.3837 0.8669 15.3177 S 9 O -3.2294 0.7513 16.3976 O 10 O -5.4678 -0.2548 15.6521 O 11 N -3.9880 5.9808 14.7877 N 12 C -3.3880 6.2872 13.6409 C 13 O -3.6024 5.5473 12.6747 O 14 C -2.6386 7.4474 13.4436 C 15 C -2.1813 7.8260 12.1527 C 16 C -2.2435 8.2947 14.5135 C 17 C -1.4328 9.4283 14.2975 C 18 C -0.9900 9.8153 13.0071 C 19 C -1.3837 8.9657 11.9438 C 20 C -0.0084 10.9635 12.7965 C 21 C -0.2722 12.1500 13.7910 C 22 C 1.4236 10.3758 13.0372 C 23 C -0.0434 11.5760 11.3441 C 24 H -3.3024 3.4163 14.6079 H 25 H -6.9116 1.9230 16.2002 H 26 H -7.7470 4.1759 16.4186 H 27 H -6.3659 6.0606 15.7760 H 28 H -3.8781 -0.3467 13.4015 H 29 H -3.1349 1.1575 13.3918 H 30 H -3.8693 6.6088 15.5340 H 31 H -2.4088 7.2511 11.3348 H 32 H -2.5294 8.0804 15.4681 H 33 H -1.1413 9.9586 15.1221 H 34 H -1.0420 9.1293 10.9977 H 35 H -1.3382 12.4089 13.7798 H 36 H 0.2895 13.0469 13.5198 H 37 H 0.0035 11.9001 14.8208 H 38 H 1.5157 9.9672 14.0468 H 39 H 2.1876 11.1389 12.9013 H 40 H 1.6243 9.5668 12.3299 H 41 H 0.3480 10.8831 10.5996 H 42 H 0.5650 12.4889 11.2624 H 43 H -1.0645 11.8350 11.0735 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 8 1 5 3 4 2 6 4 5 1 7 5 6 2 8 6 11 1 9 7 8 am 10 8 9 2 11 8 10 2 12 11 12 am 13 12 13 2 14 12 14 1 15 14 15 1 16 14 16 2 17 15 19 2 18 16 17 1 19 17 18 2 20 18 19 1 21 18 20 1 22 20 21 1 23 20 22 1 24 20 23 1 25 1 24 1 26 3 25 1 27 4 26 1 28 5 27 1 29 7 28 1 30 7 29 1 31 11 30 1 32 15 31 1 33 16 32 1 34 17 33 1 35 19 34 1 36 21 35 1 37 21 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1 @PROPERTY_DATA Total_Score | 4.4449 Crash | -1.1191 Polar | 2.6070 FragIndex | 1 FragRMSD | 1.086 @MOLECULE BindingDB_10893 43 44 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.1911 2.3445 15.5500 C 2 C -5.5263 2.3997 15.9859 C 3 C -6.2631 3.5901 15.8111 C 4 C -5.6621 4.7026 15.1925 C 5 C -4.3263 4.6586 14.7471 C 6 C -3.5969 3.4565 14.9286 C 7 N -7.8827 1.0273 16.9813 N 8 S -6.2163 1.0130 16.7775 S 9 O -5.9873 -0.2088 15.7876 O 10 O -5.4370 0.6584 18.1145 O 11 N -3.8554 5.7905 14.1474 N 12 C -2.6128 6.2019 13.9032 C 13 O -1.6353 5.5365 14.2313 O 14 C -2.3995 7.4510 13.3339 C 15 C -3.2025 7.9195 12.2646 C 16 C -2.9673 9.1744 11.6801 C 17 C -1.9502 10.0470 12.1568 C 18 C -1.1647 9.5749 13.2419 C 19 C -1.3690 8.3011 13.8051 C 20 C -1.7729 11.4118 11.5057 C 21 C -0.4865 12.1813 11.9713 C 22 C -1.6605 11.2394 9.9521 C 23 C -2.9916 12.3218 11.8736 C 24 H -3.6353 1.4914 15.6709 H 25 H -7.2317 3.6591 16.1317 H 26 H -6.2181 5.5572 15.0786 H 27 H -2.6412 3.3620 14.5946 H 28 H -8.3827 0.2289 16.7470 H 29 H -8.3485 1.8755 17.0533 H 30 H -4.5471 6.4341 13.9188 H 31 H -3.9489 7.3308 11.8803 H 32 H -3.5569 9.4399 10.8889 H 33 H -0.4227 10.1508 13.6418 H 34 H -0.7651 8.0119 14.5819 H 35 H -0.5132 12.3733 13.0448 H 36 H -0.3922 13.1492 11.4639 H 37 H 0.4185 11.6147 11.7498 H 38 H -0.8429 10.5563 9.6996 H 39 H -1.4647 12.1944 9.4558 H 40 H -2.5798 10.8354 9.5252 H 41 H -3.9317 11.8995 11.5153 H 42 H -2.8923 13.3171 11.4399 H 43 H -3.0627 12.4265 12.9593 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 2 8 1 5 3 4 2 6 4 5 1 7 5 6 2 8 5 11 1 9 7 8 am 10 8 9 2 11 8 10 2 12 11 12 am 13 12 13 2 14 12 14 1 15 14 15 2 16 14 19 1 17 15 16 1 18 16 17 2 19 17 18 1 20 17 20 1 21 18 19 2 22 20 21 1 23 20 22 1 24 20 23 1 25 1 24 1 26 3 25 1 27 4 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 11 30 1 32 15 31 1 33 16 32 1 34 18 33 1 35 19 34 1 36 21 35 1 37 21 36 1 38 21 37 1 39 22 38 1 40 22 39 1 41 22 40 1 42 23 41 1 43 23 42 1 44 23 43 1 @PROPERTY_DATA Total_Score | 4.3421 Crash | -1.1672 Polar | 2.5412 FragIndex | 1 FragRMSD | 0.905 @MOLECULE BindingDB_11052 62 65 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.4308 7.4296 13.4255 C 2 C -2.9031 7.7209 12.1125 C 3 C -1.2066 7.9933 13.8634 C 4 C -0.4553 8.8199 13.0189 C 5 C -0.9209 9.1056 11.7252 C 6 C -2.1412 8.5661 11.2826 C 7 S -4.4536 7.2125 11.4720 S 8 S -4.4160 5.1417 11.3927 S 9 C -3.4167 4.7113 10.0148 C 10 C -1.6218 3.8624 7.9978 C 11 C -2.5032 4.9254 7.7541 C 12 C -3.4357 5.3518 8.7367 C 13 C -2.5252 3.6419 10.2373 C 14 C -1.6435 3.2052 9.2370 C 15 C -4.3424 6.3432 8.3923 C 16 O -3.9312 7.5009 8.2832 O 17 C -3.1191 6.6068 14.2834 C 18 O -3.4962 7.0677 15.3603 O 19 N -3.1993 5.3145 14.0118 N 20 C -3.8981 4.3616 14.6874 C 21 C -5.2949 4.4498 14.9087 C 22 C -5.9848 3.4076 15.5408 C 23 C -5.2880 2.2606 15.9731 C 24 C -3.8959 2.1660 15.7588 C 25 C -3.2111 3.2074 15.1144 C 26 N -7.7391 1.2200 17.1145 N 27 S -6.1155 0.9613 16.7714 S 28 O -5.9667 -0.3757 15.9291 O 29 O -5.3539 0.7092 18.1428 O 30 N -5.6274 6.0705 8.2293 N 31 C -6.6170 6.9402 7.8862 C 32 C -8.6924 8.7726 7.2543 C 33 C -7.7860 8.3518 6.2569 C 34 C -6.7535 7.4450 6.5699 C 35 C -7.5427 7.3363 8.8685 C 36 C -8.5576 8.2556 8.5602 C 37 S -9.9591 9.9204 6.9093 S 38 O -9.5226 11.3421 7.4698 O 39 O -10.2245 9.9965 5.3432 O 40 N -11.3936 9.4614 7.6582 N 41 H -0.8503 7.8013 14.8075 H 42 H 0.4329 9.2152 13.3412 H 43 H -0.3732 9.7133 11.1116 H 44 H -2.4735 8.8199 10.3497 H 45 H -0.9568 3.5630 7.2748 H 46 H -2.4764 5.3705 6.8267 H 47 H -2.5001 3.1639 11.1421 H 48 H -1.0018 2.4288 9.4120 H 49 H -2.6747 5.0013 13.2582 H 50 H -5.8166 5.2643 14.5766 H 51 H -6.9953 3.4896 15.6762 H 52 H -3.3758 1.3409 16.0674 H 53 H -2.2001 3.1251 14.9631 H 54 H -8.1243 0.7626 17.8743 H 55 H -8.3234 1.5479 16.4123 H 56 H -5.9056 5.1487 8.3827 H 57 H -7.8642 8.7064 5.3004 H 58 H -6.1105 7.1473 5.8320 H 59 H -7.4581 6.9846 9.8237 H 60 H -9.1921 8.5562 9.3013 H 61 H -12.2246 9.9022 7.4186 H 62 H -11.4289 8.6390 8.1709 H @BOND 1 1 2 1 2 1 3 2 3 1 17 1 4 2 6 2 5 2 7 1 6 3 4 1 7 4 5 2 8 5 6 1 9 7 8 1 10 8 9 1 11 9 12 1 12 9 13 2 13 10 11 1 14 10 14 2 15 11 12 2 16 12 15 1 17 13 14 1 18 15 16 2 19 15 30 am 20 17 18 2 21 17 19 am 22 19 20 1 23 20 21 1 24 20 25 2 25 21 22 2 26 22 23 1 27 23 24 2 28 23 27 1 29 24 25 1 30 26 27 am 31 27 28 2 32 27 29 2 33 30 31 1 34 31 34 1 35 31 35 2 36 32 33 1 37 32 36 2 38 32 37 1 39 33 34 2 40 35 36 1 41 37 38 2 42 37 39 2 43 37 40 am 44 3 41 1 45 4 42 1 46 5 43 1 47 6 44 1 48 10 45 1 49 11 46 1 50 13 47 1 51 14 48 1 52 19 49 1 53 21 50 1 54 22 51 1 55 24 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 30 56 1 60 33 57 1 61 34 58 1 62 35 59 1 63 36 60 1 64 40 61 1 65 40 62 1 @PROPERTY_DATA Total_Score | 6.8284 Crash | -3.3508 Polar | 5.3268 FragIndex | 1 FragRMSD | 1.208 @MOLECULE BindingDB_11053 32 33 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.4649 7.5749 13.4878 C 2 C -3.1066 8.0201 12.2950 C 3 C -1.2076 8.1272 13.8422 C 4 C -0.5915 9.0924 13.0258 C 5 C -1.2228 9.5207 11.8469 C 6 C -2.4736 8.9888 11.4858 C 7 S -4.6953 7.4822 11.8009 S 8 C -3.0480 6.6482 14.3385 C 9 O -3.2010 6.9495 15.5157 O 10 N -3.3895 5.4588 13.8751 N 11 C -4.0604 4.5096 14.5737 C 12 C -5.4556 4.5951 14.7456 C 13 C -6.1519 3.5673 15.4136 C 14 C -5.4544 2.4528 15.9181 C 15 C -4.0527 2.3756 15.7634 C 16 C -3.3628 3.3992 15.0858 C 17 N -7.9555 1.2446 16.7115 N 18 S -6.2871 1.1744 16.7532 S 19 O -5.9450 -0.1724 15.9750 O 20 O -5.7367 0.9399 18.2225 O 21 H -0.7220 7.8233 14.6910 H 22 H 0.3084 9.4923 13.2960 H 23 H -0.7819 10.2263 11.2576 H 24 H -2.9234 9.3314 10.6353 H 25 H -5.2042 8.7397 11.7244 H 26 H -3.1342 5.2435 12.9571 H 27 H -5.9832 5.3951 14.3836 H 28 H -7.1671 3.6436 15.5382 H 29 H -3.5247 1.5932 16.1542 H 30 H -2.3456 3.3419 14.9857 H 31 H -8.4437 0.6652 16.1023 H 32 H -8.4134 2.0114 17.0959 H @BOND 1 1 2 1 2 1 3 2 3 1 8 1 4 2 6 2 5 2 7 1 6 3 4 1 7 4 5 2 8 5 6 1 9 8 9 2 10 8 10 am 11 10 11 1 12 11 12 1 13 11 16 2 14 12 13 2 15 13 14 1 16 14 15 2 17 14 18 1 18 15 16 1 19 17 18 am 20 18 19 2 21 18 20 2 22 3 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 10 26 1 28 12 27 1 29 13 28 1 30 15 29 1 31 16 30 1 32 17 31 1 33 17 32 1 @PROPERTY_DATA Total_Score | 3.7329 Crash | -1.6069 Polar | 2.2038 FragIndex | 1 FragRMSD | 1.121 @MOLECULE BindingDB_11382 25 25 0 0 0 SMALL NO_CHARGES @ATOM 1 O -8.0790 0.9018 16.5397 O 2 S -6.5657 1.0819 16.9952 S 3 O -6.5992 1.5319 18.5246 O 4 N -5.7525 -0.3891 17.0084 N 5 O -5.3228 -0.8950 15.8929 O 6 C -5.7425 2.3766 16.1751 C 7 C -6.4487 3.5415 15.8209 C 8 C -5.7769 4.6191 15.2178 C 9 C -4.3900 4.5654 14.9584 C 10 C -3.6885 3.3901 15.3242 C 11 C -4.3571 2.3062 15.9212 C 12 N -3.8424 5.7008 14.4254 N 13 C -2.6368 5.9429 13.9238 C 14 C -2.3540 7.2858 13.4656 C 15 O -1.7685 5.0881 13.8057 O 16 H -5.8322 -0.9597 17.7851 H 17 H -4.3426 -0.9465 16.0033 H 18 H -7.4519 3.6247 16.0161 H 19 H -6.3129 5.4570 14.9799 H 20 H -2.6789 3.3160 15.2024 H 21 H -3.8183 1.4793 16.1929 H 22 H -4.4473 6.4575 14.3909 H 23 H -3.0817 7.5795 12.7017 H 24 H -1.3512 7.3620 13.0318 H 25 H -2.4205 7.9846 14.3046 H @BOND 1 1 2 2 2 2 3 2 3 2 4 1 4 2 6 1 5 4 5 1 6 6 7 1 7 6 11 2 8 7 8 2 9 8 9 1 10 9 10 2 11 9 12 1 12 10 11 1 13 12 13 am 14 13 14 1 15 13 15 2 16 4 16 1 17 5 17 1 18 7 18 1 19 8 19 1 20 10 20 1 21 11 21 1 22 12 22 1 23 14 23 1 24 14 24 1 25 14 25 1 @PROPERTY_DATA Total_Score | 4.3724 Crash | -0.9753 Polar | 1.9042 FragIndex | 1 FragRMSD | 0.241 @MOLECULE BindingDB_16643 24 24 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.5042 2.3991 15.9860 C 2 C -6.2906 3.5260 15.6769 C 3 C -5.6937 4.6519 15.0757 C 4 C -4.3106 4.6827 14.7837 C 5 C -3.5368 3.5398 15.0961 C 6 C -4.1280 2.4144 15.6946 C 7 S -6.1768 1.0005 16.7731 S 8 O -5.9624 -0.2273 15.7855 O 9 O -5.3836 0.7031 18.1186 O 10 N -7.8352 1.0436 17.0618 N 11 N -3.8466 5.8412 14.2158 N 12 C -2.6269 6.2287 13.8615 C 13 C -2.4684 7.5496 13.2949 C 14 O -1.6290 5.5375 14.0113 O 15 H -7.2928 3.5350 15.8858 H 16 H -6.2853 5.4591 14.8611 H 17 H -2.5421 3.4996 14.9047 H 18 H -3.5405 1.6036 15.9182 H 19 H -8.3113 0.2072 17.2706 H 20 H -8.3330 1.8798 16.9644 H 21 H -4.5364 6.5013 14.0360 H 22 H -3.0813 7.6405 12.3958 H 23 H -1.4272 7.7519 13.0227 H 24 H -2.7870 8.3028 14.0197 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 11 1 8 5 6 1 9 7 8 2 10 7 9 2 11 7 10 am 12 11 12 am 13 12 13 1 14 12 14 2 15 2 15 1 16 3 16 1 17 5 17 1 18 6 18 1 19 10 19 1 20 10 20 1 21 11 21 1 22 13 22 1 23 13 23 1 24 13 24 1 @PROPERTY_DATA Total_Score | 3.8597 Crash | -1.0414 Polar | 2.5305 FragIndex | 1 FragRMSD | 1.050 @MOLECULE BindingDB_16645 27 27 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.5063 2.4324 15.9265 C 2 C -6.2646 3.5777 15.6205 C 3 C -5.6498 4.6914 15.0254 C 4 C -4.2722 4.6897 14.7236 C 5 C -3.5155 3.5260 15.0259 C 6 C -4.1284 2.4105 15.6283 C 7 S -6.2416 1.0824 16.7319 S 8 O -5.9883 -0.1872 15.8072 O 9 O -5.5191 0.7331 18.1044 O 10 N -7.9142 1.1454 16.8611 N 11 N -3.7865 5.8299 14.1408 N 12 C -2.5490 6.2063 13.8466 C 13 O -1.5788 5.4991 14.0764 O 14 C -2.3186 7.4909 13.2082 C 15 C -1.4978 8.4558 14.0941 C 16 H -7.2634 3.6173 15.8467 H 17 H -6.2191 5.5139 14.8275 H 18 H -2.5225 3.4660 14.8104 H 19 H -3.5619 1.5864 15.8506 H 20 H -8.4510 0.5377 16.3212 H 21 H -8.3340 1.9418 17.2455 H 22 H -4.4770 6.4758 13.9278 H 23 H -1.7754 7.3304 12.2726 H 24 H -3.2710 7.9844 12.9620 H 25 H -2.0386 8.6621 15.0278 H 26 H -1.3442 9.4067 13.5665 H 27 H -0.5164 8.0312 14.3276 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 11 1 8 5 6 1 9 7 8 2 10 7 9 2 11 7 10 am 12 11 12 am 13 12 13 2 14 12 14 1 15 14 15 1 16 2 16 1 17 3 17 1 18 5 18 1 19 6 19 1 20 10 20 1 21 10 21 1 22 11 22 1 23 14 23 1 24 14 24 1 25 15 25 1 26 15 26 1 27 15 27 1 @PROPERTY_DATA Total_Score | 4.2761 Crash | -1.0923 Polar | 2.5353 FragIndex | 1 FragRMSD | 1.025 @MOLECULE BindingDB_16652 31 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.3364 2.3373 15.8466 C 2 C -6.0555 3.4736 15.4140 C 3 C -5.3589 4.5879 14.8878 C 4 C -3.9394 4.5622 14.7291 C 5 C -3.2492 3.3917 15.1278 C 6 C -3.9313 2.2901 15.6847 C 7 S -6.1012 1.0097 16.6946 S 8 O -5.9190 -0.2662 15.7567 O 9 O -5.3407 0.6992 18.0617 O 10 N -7.7664 1.0892 16.9226 N 11 N -3.1700 5.5858 14.2449 N 12 C -3.4824 6.6508 13.5110 C 13 O -4.6609 6.7579 13.1379 O 14 C -2.5456 7.6175 13.1424 C 15 C -1.8844 9.4642 11.6520 C 16 C -2.7940 8.4566 12.0207 C 17 C -1.3422 7.8146 13.8724 C 18 C -0.4364 8.8282 13.5035 C 19 C -0.7026 9.6523 12.3946 C 20 H -7.0807 3.5092 15.5297 H 21 H -5.9092 5.4274 14.6227 H 22 H -2.2239 3.3538 15.0535 H 23 H -3.3895 1.4745 16.0077 H 24 H -8.2887 0.2774 16.7933 H 25 H -8.2185 1.9612 17.0322 H 26 H -2.2358 5.4863 14.4421 H 27 H -2.0791 10.0531 10.8395 H 28 H -3.6432 8.3390 11.4531 H 29 H -1.1260 7.2535 14.7065 H 30 H 0.4264 8.9645 14.0359 H 31 H -0.0475 10.3964 12.1250 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 11 1 8 5 6 1 9 7 8 2 10 7 9 2 11 7 10 am 12 11 12 am 13 12 13 2 14 12 14 1 15 14 16 1 16 14 17 2 17 15 16 2 18 15 19 1 19 17 18 1 20 18 19 2 21 2 20 1 22 3 21 1 23 5 22 1 24 6 23 1 25 10 24 1 26 10 25 1 27 11 26 1 28 15 27 1 29 16 28 1 30 17 29 1 31 18 30 1 32 19 31 1 @PROPERTY_DATA Total_Score | 4.3673 Crash | -0.8900 Polar | 2.5089 FragIndex | 1 FragRMSD | 1.353 @MOLECULE BindingDB_16653 31 32 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.5813 2.4436 15.9333 C 2 C -6.3463 3.6112 15.7219 C 3 C -5.7596 4.7425 15.1188 C 4 C -4.4000 4.7380 14.7233 C 5 C -3.6562 3.5473 14.9144 C 6 C -4.2372 2.4201 15.5180 C 7 S -6.2488 1.0528 16.7419 S 8 O -6.0214 -0.1737 15.7670 O 9 O -5.4352 0.7330 18.0661 O 10 N -7.9036 1.0227 17.0174 N 11 N -3.9295 5.8961 14.1488 N 12 O -1.7402 5.6547 14.3030 O 13 C -2.6872 6.3296 13.9273 C 14 C -2.4236 7.5611 13.2958 C 15 C -2.9588 9.2754 11.5948 C 16 C -3.2736 8.0786 12.2764 C 17 C -1.2568 8.3150 13.6176 C 18 C -0.9379 9.5112 12.9320 C 19 C -1.7876 9.9854 11.9156 C 20 F -4.3521 7.4460 11.8897 F 21 F -3.7467 9.7284 10.6494 F 22 F -1.4932 11.0914 11.2731 F 23 F 0.1455 10.1837 13.2316 F 24 F -0.4370 7.9559 14.5743 F 25 H -7.3297 3.6562 16.0128 H 26 H -6.3352 5.5841 14.9849 H 27 H -2.6909 3.4728 14.6058 H 28 H -3.6666 1.5846 15.6508 H 29 H -8.3648 0.1699 17.0170 H 30 H -8.4158 1.8431 17.0243 H 31 H -4.6279 6.5164 13.8983 H @BOND 1 1 2 1 2 1 6 2 3 1 7 1 4 2 3 2 5 3 4 1 6 4 5 2 7 4 11 1 8 5 6 1 9 7 8 2 10 7 9 2 11 7 10 am 12 11 13 am 13 12 13 2 14 13 14 1 15 14 16 1 16 14 17 2 17 15 16 2 18 15 19 1 19 15 21 1 20 16 20 1 21 17 18 1 22 17 24 1 23 18 19 2 24 18 23 1 25 19 22 1 26 2 25 1 27 3 26 1 28 5 27 1 29 6 28 1 30 10 29 1 31 10 30 1 32 11 31 1 @PROPERTY_DATA Total_Score | 4.3800 Crash | -1.1598 Polar | 2.6761 FragIndex | 1 FragRMSD | 0.920 @MOLECULE BindingDB_35733 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.7708 7.1701 12.4894 C 2 C -2.8820 5.8545 13.1004 C 3 O -1.8946 5.1381 13.0994 O 4 N -4.0523 5.5289 13.6573 N 5 C -4.4350 4.4526 14.4067 C 6 C -6.3728 3.2613 15.3490 C 7 C -5.8385 4.3213 14.5910 C 8 C -3.5925 3.5189 15.0464 C 9 C -4.1254 2.4441 15.7759 C 10 C -5.5201 2.3050 15.9282 C 11 S -6.1612 0.9768 16.8524 S 12 O -5.9046 -0.3059 15.9555 O 13 O -5.3292 0.7578 18.1840 O 14 N -7.8138 0.9311 17.1306 N 15 C -2.0570 8.1704 13.3379 C 16 C -0.5458 10.0934 13.5403 C 17 C -0.8048 10.1586 14.9193 C 18 C -1.6974 9.2527 15.5113 C 19 C -2.3340 8.2822 14.7251 C 20 C -1.1627 9.1024 12.7544 C 21 H -2.2908 7.0448 11.5146 H 22 H -3.7650 7.5861 12.2860 H 23 H -4.7558 6.1787 13.5147 H 24 H -7.3857 3.1880 15.4679 H 25 H -6.4874 4.9901 14.1633 H 26 H -2.5837 3.6091 15.0145 H 27 H -3.4905 1.7691 16.2098 H 28 H -8.2646 0.0726 17.1131 H 29 H -8.3356 1.7508 17.0947 H 30 H 0.0929 10.7662 13.1122 H 31 H -0.3472 10.8662 15.4960 H 32 H -1.8936 9.3023 16.5103 H 33 H -2.9933 7.6504 15.1843 H 34 H -0.9704 9.0788 11.7491 H @BOND 1 1 2 1 2 1 15 1 3 2 3 2 4 2 4 am 5 4 5 1 6 5 7 2 7 5 8 1 8 6 7 1 9 6 10 2 10 8 9 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 2 15 11 14 am 16 15 19 2 17 15 20 1 18 16 17 1 19 16 20 2 20 17 18 2 21 18 19 1 22 1 21 1 23 1 22 1 24 4 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 14 28 1 30 14 29 1 31 16 30 1 32 17 31 1 33 18 32 1 34 19 33 1 35 20 34 1 @PROPERTY_DATA Total_Score | 4.5699 Crash | -1.4984 Polar | 2.5731 FragIndex | 1 FragRMSD | 1.483