@MOLECULE BindingDB_10885 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.1307 4.0097 14.4548 C 2 C -3.2733 5.3865 13.7180 C 3 S -5.5763 6.0200 14.8998 S 4 O -6.0816 6.7594 16.2194 O 5 O -6.6004 6.1241 13.6936 O 6 N -3.9803 6.3839 14.4882 N 7 C -3.4530 7.7261 14.6993 C 8 C -1.9893 7.7388 15.2006 C 9 C -1.5494 8.9637 16.0618 C 10 O -1.0736 10.1222 15.3423 O 11 C -2.0407 10.8698 14.5862 C 12 N -2.7069 2.9522 13.4919 N 13 C -1.5941 3.2323 12.5627 C 14 C -1.3224 1.9965 11.6694 C 15 C -4.3512 3.5565 15.1847 C 16 C -4.4920 2.3007 15.8110 C 17 C -5.4763 4.3683 15.3704 C 18 S -6.6536 3.5158 16.2762 S 19 C -5.7091 2.0931 16.4533 C 20 S -6.2209 0.6906 17.3084 S 21 O -5.9140 -0.5752 16.3942 O 22 O -5.4676 0.6027 18.7129 O 23 N -7.8844 0.7064 17.5144 N 24 H -2.3322 4.1158 15.1992 H 25 H -2.2816 5.7568 13.4416 H 26 H -3.8315 5.2476 12.7840 H 27 H -3.5299 8.2851 13.7511 H 28 H -4.0725 8.2603 15.4347 H 29 H -1.8216 6.8528 15.8225 H 30 H -1.3061 7.6472 14.3494 H 31 H -2.3445 9.2622 16.7447 H 32 H -0.7020 8.6445 16.6611 H 33 H -2.3188 10.2961 13.6867 H 34 H -1.5748 11.8273 14.2891 H 35 H -2.9405 11.0993 15.1752 H 36 H -2.4121 2.1480 14.0409 H 37 H -3.5216 2.6905 12.9346 H 38 H -1.8415 4.0724 11.9068 H 39 H -0.6793 3.4736 13.1167 H 40 H -0.9826 1.1565 12.2831 H 41 H -0.5540 2.2263 10.9277 H 42 H -2.2384 1.7053 11.1451 H 43 H -3.7627 1.5959 15.8024 H 44 H -8.3390 -0.0485 17.9357 H 45 H -8.4184 1.4269 17.1195 H @BOND 1 1 2 1 2 1 12 1 3 1 15 1 4 2 6 1 5 3 4 2 6 3 5 2 7 3 6 1 8 3 17 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 13 14 1 16 15 16 1 17 15 17 2 18 16 19 2 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 2 24 20 23 am 25 1 24 1 26 2 25 1 27 2 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 11 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 14 42 1 44 16 43 1 45 23 44 1 46 23 45 1 @PROPERTY_DATA Total_Score | 7.5028 Crash | -2.0802 Polar | 3.6318 FragIndex | 1 FragRMSD | 1.003 @MOLECULE BindingDB_11390 49 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.0269 3.9676 14.6841 C 2 C -2.8275 5.2006 14.1514 C 3 N -3.6871 6.2410 14.4091 N 4 C -3.2691 7.5450 14.4539 C 5 C -2.9361 8.1435 15.6918 C 6 C -2.4272 9.4547 15.7358 C 7 C -2.2326 10.1732 14.5425 C 8 C -2.5673 9.5923 13.3042 C 9 C -3.0938 8.2827 13.2631 C 10 O -2.4000 10.3107 12.1666 O 11 S -5.3010 5.9972 14.8557 S 12 O -5.7323 6.8378 16.1355 O 13 O -6.3326 6.0736 13.6493 O 14 C -4.1840 3.5609 15.3420 C 15 C -5.3067 4.3823 15.4416 C 16 C -4.3820 2.2988 15.9443 C 17 C -5.6485 2.1148 16.5151 C 18 S -6.5580 3.5483 16.2676 S 19 N -7.9031 0.7421 17.5197 N 20 S -6.2331 0.7248 17.3638 S 21 O -5.9179 -0.5358 16.4510 O 22 O -5.5434 0.5424 18.7825 O 23 C -1.6301 5.4723 13.3280 C 24 C -0.7969 2.2676 11.3325 C 25 C -1.6788 3.3928 11.9236 C 26 C 0.2821 4.8917 11.8613 C 27 C 1.1129 3.7376 11.2523 C 28 N -0.8375 4.3582 12.7062 N 29 O 0.2613 2.8254 10.5300 O 30 H -2.3124 3.2829 14.5924 H 31 H -3.0549 7.6261 16.5636 H 32 H -2.1867 9.8791 16.6349 H 33 H -1.8603 11.1236 14.5748 H 34 H -3.3386 7.8649 12.3607 H 35 H -3.2742 10.7291 11.9909 H 36 H -3.6586 1.5730 15.9741 H 37 H -8.4003 -0.0642 17.3216 H 38 H -8.3668 1.5932 17.5626 H 39 H -1.9474 6.1146 12.5002 H 40 H -0.9601 6.0646 13.9533 H 41 H -0.3795 1.6586 12.1401 H 42 H -1.4036 1.6199 10.6942 H 43 H -2.1973 3.9074 11.1077 H 44 H -2.4357 2.9337 12.5606 H 45 H 0.9508 5.5042 12.4733 H 46 H -0.1056 5.5193 11.0515 H 47 H 1.8441 4.1469 10.5525 H 48 H 1.6591 3.2084 12.0383 H 49 H -0.3796 3.8399 13.4621 H @BOND 1 1 2 2 2 1 14 1 3 2 3 1 4 2 23 1 5 3 4 1 6 3 11 1 7 4 5 2 8 4 9 1 9 5 6 1 10 6 7 2 11 7 8 1 12 8 9 2 13 8 10 1 14 11 12 2 15 11 13 2 16 11 15 1 17 14 15 2 18 14 16 1 19 15 18 1 20 16 17 2 21 17 18 1 22 17 20 1 23 19 20 am 24 20 21 2 25 20 22 2 26 23 28 1 27 24 25 1 28 24 29 1 29 25 28 1 30 26 27 1 31 26 28 1 32 27 29 1 33 1 30 1 34 5 31 1 35 6 32 1 36 7 33 1 37 9 34 1 38 10 35 1 39 16 36 1 40 19 37 1 41 19 38 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 48 26 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 @PROPERTY_DATA Total_Score | 6.7837 Crash | -2.6719 Polar | 4.0108 FragIndex | 1 FragRMSD | 0.897 @MOLECULE BindingDB_11391 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.9602 3.8214 14.5993 C 2 C -2.7427 4.9953 13.9562 C 3 N -3.5835 6.0750 14.1253 N 4 C -3.1751 7.3732 13.9726 C 5 C -3.2283 7.9896 12.7047 C 6 C -2.8096 9.3224 12.5438 C 7 C -2.3479 10.0569 13.6521 C 8 C -2.3020 9.4599 14.9288 C 9 C -2.7154 8.1198 15.0852 C 10 S -5.1693 5.9315 14.7166 S 11 O -5.4354 6.8492 15.9921 O 12 O -6.3045 6.0229 13.6032 O 13 C -4.1208 3.4871 15.2922 C 14 C -5.2156 4.3516 15.3734 C 15 C -4.3638 2.2547 15.9346 C 16 C -5.6377 2.1319 16.5029 C 17 S -6.4984 3.5952 16.2188 S 18 N -7.9873 0.8195 17.2490 N 19 S -6.3120 0.7682 17.3225 S 20 O -5.9445 -0.5466 16.5091 O 21 O -5.8284 0.6055 18.8297 O 22 C -1.5740 5.1342 13.0561 C 23 C -1.5794 2.9654 10.5616 C 24 C -1.3333 2.7782 12.0843 C 25 C 0.5517 4.3373 11.9396 C 26 C 0.2814 4.5003 10.4170 C 27 N -0.6818 3.9638 12.7201 N 28 O -0.3556 3.3243 9.8895 O 29 O -1.9251 10.2128 16.0108 O 30 C -0.5289 10.0911 16.3332 C 31 H -2.2587 3.1254 14.5570 H 32 H -3.5721 7.4705 11.8914 H 33 H -2.8548 9.7651 11.6200 H 34 H -2.0615 11.0306 13.5273 H 35 H -2.6962 7.6960 16.0148 H 36 H -3.6713 1.4994 15.9726 H 37 H -8.4382 0.1755 16.6874 H 38 H -8.4454 1.6382 17.4939 H 39 H -1.9437 5.5501 12.1162 H 40 H -0.9384 5.8897 13.5247 H 41 H -1.9303 2.0327 10.1216 H 42 H -2.3377 3.7284 10.3834 H 43 H -2.2748 2.5332 12.5700 H 44 H -0.6844 1.9106 12.2125 H 45 H 1.2870 3.5395 12.0736 H 46 H 1.0066 5.2486 12.3270 H 47 H -0.3420 5.3780 10.2351 H 48 H 1.2344 4.6406 9.9008 H 49 H -0.3092 3.6408 13.6117 H 50 H -0.2995 9.0827 16.6852 H 51 H -0.3059 10.8005 17.1329 H 52 H 0.1093 10.3442 15.4819 H @BOND 1 1 2 2 2 1 13 1 3 2 3 1 4 2 22 1 5 3 4 1 6 3 10 1 7 4 5 2 8 4 9 1 9 5 6 1 10 6 7 2 11 7 8 1 12 8 9 2 13 8 29 1 14 10 11 2 15 10 12 2 16 10 14 1 17 13 14 2 18 13 15 1 19 14 17 1 20 15 16 2 21 16 17 1 22 16 19 1 23 18 19 am 24 19 20 2 25 19 21 2 26 22 27 1 27 23 24 1 28 23 28 1 29 24 27 1 30 25 26 1 31 25 27 1 32 26 28 1 33 29 30 1 34 1 31 1 35 5 32 1 36 6 33 1 37 7 34 1 38 9 35 1 39 15 36 1 40 18 37 1 41 18 38 1 42 22 39 1 43 22 40 1 44 23 41 1 45 23 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 30 50 1 54 30 51 1 55 30 52 1 @PROPERTY_DATA Total_Score | 6.8287 Crash | -2.3107 Polar | 3.9036 FragIndex | 1 FragRMSD | 1.026 @MOLECULE BindingDB_11392 39 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.1359 3.9015 14.4344 C 2 N -3.9117 6.2958 14.2921 N 3 S -5.4706 5.9929 14.8881 S 4 O -6.6058 6.1143 13.7792 O 5 O -5.8236 6.7664 16.2336 O 6 C -4.3521 3.4881 15.1836 C 7 C -5.4481 4.3388 15.3863 C 8 C -4.4981 2.2428 15.8291 C 9 C -5.7132 2.0698 16.4954 C 10 S -6.6279 3.5158 16.3210 S 11 N -7.8465 0.6752 17.6746 N 12 S -6.1939 0.6783 17.4014 S 13 O -5.9399 -0.5733 16.4616 O 14 O -5.3479 0.5049 18.7324 O 15 N -2.7132 2.8334 13.5154 N 16 C -3.2954 5.1989 13.5854 C 17 C -3.4550 7.6525 14.1014 C 18 C -3.1348 8.4039 15.4252 C 19 C -2.1586 9.5974 15.2450 C 20 C -2.8431 11.8259 14.4577 C 21 O -2.5616 10.4531 14.1518 O 22 H -2.3366 4.0569 15.1652 H 23 H -3.7739 1.5235 15.8198 H 24 H -8.3655 -0.0791 17.3554 H 25 H -8.2951 1.5282 17.8061 H 26 H -2.4418 2.0104 14.0524 H 27 H -1.9057 3.1575 12.9755 H 28 H -3.4783 2.5965 12.8809 H 29 H -2.2982 5.4614 13.2246 H 30 H -3.9062 4.9838 12.7032 H 31 H -2.5524 7.6663 13.4907 H 32 H -4.2088 8.2080 13.5425 H 33 H -4.0567 8.7704 15.8705 H 34 H -2.6779 7.7044 16.1325 H 35 H -2.0819 10.1295 16.2026 H 36 H -1.1690 9.2146 15.0079 H 37 H -3.6963 11.8983 15.1360 H 38 H -3.0936 12.3438 13.5323 H 39 H -1.9741 12.3116 14.9037 H @BOND 1 1 6 1 2 1 15 1 3 1 16 1 4 2 3 1 5 2 16 1 6 2 17 1 7 3 4 2 8 3 5 2 9 3 7 1 10 6 7 2 11 6 8 1 12 7 10 1 13 8 9 2 14 9 10 1 15 9 12 1 16 11 12 am 17 12 13 2 18 12 14 2 19 17 18 1 20 18 19 1 21 19 21 1 22 20 21 1 23 1 22 1 24 8 23 1 25 11 24 1 26 11 25 1 27 15 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 18 33 1 35 18 34 1 36 19 35 1 37 19 36 1 38 20 37 1 39 20 38 1 40 20 39 1 @PROPERTY_DATA Total_Score | 6.4995 Crash | -1.9166 Polar | 3.5136 FragIndex | 1 FragRMSD | 0.954 @MOLECULE BindingDB_11421 48 50 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.0812 3.8151 14.7034 C 2 C -2.8831 4.9997 14.0724 C 3 N -3.7201 6.0651 14.2428 N 4 S -5.3030 5.8981 14.8089 S 5 O -5.6008 6.7971 16.0934 O 6 O -6.4328 5.9849 13.6922 O 7 C -4.2338 3.4646 15.3966 C 8 C -5.3439 4.3056 15.4706 C 9 C -4.4332 2.2185 16.0307 C 10 C -5.6988 2.0627 16.5982 C 11 S -6.5962 3.5083 16.3276 S 12 N -7.9685 0.7416 17.5781 N 13 S -6.3015 0.6769 17.4410 S 14 O -6.0063 -0.5786 16.5079 O 15 O -5.5977 0.5123 18.8569 O 16 C -1.7003 5.1447 13.1844 C 17 C -0.3755 3.8977 11.3936 C 18 N -1.0444 3.8940 12.7378 N 19 C -3.3366 7.3658 14.0396 C 20 C -2.8164 8.1388 15.1107 C 21 C -2.3193 9.4376 14.8740 C 22 C -2.3363 9.9683 13.5712 C 23 C -2.8759 9.2166 12.5091 C 24 C -3.3850 7.9324 12.7477 C 25 O -1.8636 10.2304 15.8958 O 26 C -0.4802 10.0185 16.2262 C 27 C 1.0182 4.5747 11.3333 C 28 O 1.3497 5.3714 12.4719 O 29 H -2.3791 3.1240 14.6546 H 30 H -3.7219 1.4839 16.0762 H 31 H -8.4787 -0.0804 17.5224 H 32 H -8.4200 1.5945 17.4688 H 33 H -2.0094 5.7021 12.2949 H 34 H -0.9556 5.7618 13.7134 H 35 H -0.2734 2.8521 11.0972 H 36 H -1.0564 4.3651 10.6648 H 37 H -0.3489 3.5922 13.4321 H 38 H -1.7465 3.1701 12.6636 H 39 H -2.7930 7.7443 16.0502 H 40 H -1.9718 10.9117 13.3944 H 41 H -2.8906 9.6129 11.5672 H 42 H -3.7660 7.3947 11.9681 H 43 H -0.3516 9.0600 16.7352 H 44 H -0.1698 10.8108 16.9133 H 45 H 0.1703 10.0583 15.3432 H 46 H 1.7997 3.8172 11.2336 H 47 H 1.0719 5.2279 10.4499 H 48 H 1.3074 4.7466 13.2324 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 19 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 18 1 20 17 18 1 21 17 27 1 22 19 20 2 23 19 24 1 24 20 21 1 25 21 22 2 26 21 25 1 27 22 23 1 28 23 24 2 29 25 26 1 30 27 28 1 31 1 29 1 32 9 30 1 33 12 31 1 34 12 32 1 35 16 33 1 36 16 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 18 38 1 41 20 39 1 42 22 40 1 43 23 41 1 44 24 42 1 45 26 43 1 46 26 44 1 47 26 45 1 48 27 46 1 49 27 47 1 50 28 48 1 @PROPERTY_DATA Total_Score | 6.9390 Crash | -2.5276 Polar | 4.8778 FragIndex | 1 FragRMSD | 1.007 @MOLECULE BindingDB_11422 56 59 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.2277 3.7778 14.5821 C 2 C -2.8800 4.9972 14.0858 C 3 N -3.6202 6.1247 14.3680 N 4 S -5.2377 6.0467 14.8716 S 5 O -5.5603 6.9073 16.1702 O 6 O -6.3038 6.2135 13.7034 O 7 C -4.4021 3.4922 15.2678 C 8 C -5.4109 4.4387 15.4401 C 9 C -4.7360 2.2370 15.8184 C 10 C -6.0031 2.1843 16.4190 C 11 S -6.7329 3.7286 16.2718 S 12 N -6.1775 0.7439 18.8165 N 13 S -6.7102 0.8373 17.2302 S 14 O -8.2990 0.8551 17.1886 O 15 O -6.2606 -0.4985 16.4967 O 16 C -1.6857 5.0376 13.2074 C 17 C -3.1239 7.4015 14.3469 C 18 C -2.9398 8.0776 13.1198 C 19 C -2.4346 9.3957 13.0854 C 20 C -2.1339 10.0565 14.2986 C 21 C -2.3317 9.3948 15.5275 C 22 C -2.8244 8.0771 15.5509 C 23 O -2.1599 10.0162 11.8927 O 24 C -3.3084 10.4551 11.1481 C 25 C -1.1990 2.2344 10.5569 C 26 C -1.2352 2.8682 11.9732 C 27 C -3.0709 4.3452 11.1974 C 28 C -2.9999 3.6473 9.8150 C 29 N -1.7541 4.2717 11.9065 N 30 O -2.4990 2.2988 9.9411 O 31 O -1.5770 11.3088 14.3067 O 32 C -2.5454 12.3713 14.3409 C 33 H -2.6137 3.0123 14.4330 H 34 H -4.1056 1.4285 15.8031 H 35 H -5.4435 0.1525 19.0419 H 36 H -6.4895 1.3967 19.4640 H 37 H -1.4644 6.0681 12.9222 H 38 H -0.8114 4.7242 13.7841 H 39 H -3.1581 7.5982 12.2466 H 40 H -2.1094 9.8683 16.4055 H 41 H -2.9727 7.6170 16.4520 H 42 H -3.8876 9.6075 10.7779 H 43 H -2.9552 11.0233 10.2871 H 44 H -3.9555 11.1027 11.7440 H 45 H -0.4594 2.7417 9.9286 H 46 H -0.9071 1.1850 10.6370 H 47 H -1.8726 2.2531 12.6144 H 48 H -0.2208 2.8587 12.3802 H 49 H -3.3558 5.3878 11.0403 H 50 H -3.8515 3.8615 11.7898 H 51 H -4.0017 3.6007 9.3794 H 52 H -2.3615 4.2178 9.1302 H 53 H -1.0950 4.7535 11.2903 H 54 H -3.1080 12.4158 13.4066 H 55 H -2.0134 13.3155 14.4596 H 56 H -3.2432 12.2640 15.1755 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 2 16 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 13 1 16 12 13 am 17 13 14 2 18 13 15 2 19 16 29 1 20 17 18 2 21 17 22 1 22 18 19 1 23 19 20 2 24 19 23 1 25 20 21 1 26 20 31 1 27 21 22 2 28 23 24 1 29 25 26 1 30 25 30 1 31 26 29 1 32 27 28 1 33 27 29 1 34 28 30 1 35 31 32 1 36 1 33 1 37 9 34 1 38 12 35 1 39 12 36 1 40 16 37 1 41 16 38 1 42 18 39 1 43 21 40 1 44 22 41 1 45 24 42 1 46 24 43 1 47 24 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 28 51 1 55 28 52 1 56 29 53 1 57 32 54 1 58 32 55 1 59 32 56 1 @PROPERTY_DATA Total_Score | 6.6311 Crash | -1.9893 Polar | 2.1523 FragIndex | 1 FragRMSD | 1.090 @MOLECULE BindingDB_11932 34 36 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.7821 8.1146 14.4000 C 2 C -3.1223 8.6777 15.6335 C 3 C -2.0485 9.2930 16.3084 C 4 C -0.8308 9.2479 15.6231 C 5 S -1.0980 8.4094 14.1486 S 6 C -3.6863 7.4327 13.4609 C 7 C -3.3232 3.7336 14.4065 C 8 C -3.4499 4.9376 13.4229 C 9 N -4.0639 6.1319 13.9560 N 10 S -5.5564 5.9629 14.7379 S 11 O -5.7341 6.8539 16.0395 O 12 O -6.7794 6.0719 13.7249 O 13 O -2.9949 2.5973 13.6052 O 14 C -4.5323 3.4453 15.2223 C 15 C -5.5752 4.3647 15.3787 C 16 C -4.7504 2.2494 15.9401 C 17 C -5.9673 2.1955 16.6285 C 18 S -6.7867 3.6837 16.3842 S 19 O -8.0546 1.0968 18.1394 O 20 O -6.8420 -0.2436 16.4264 O 21 S -6.6051 0.8667 17.5300 S 22 N -5.5572 0.1089 18.5952 N 23 H -4.0730 8.6714 16.0071 H 24 H -2.1548 9.7565 17.2103 H 25 H 0.0552 9.6506 15.9391 H 26 H -4.5567 8.0704 13.2948 H 27 H -3.1859 7.3463 12.4932 H 28 H -2.4883 3.9219 15.0877 H 29 H -2.4429 5.1563 13.0495 H 30 H -4.0454 4.6317 12.5589 H 31 H -2.5568 1.9612 14.2059 H 32 H -4.0913 1.4692 15.9398 H 33 H -5.1385 -0.7256 18.3338 H 34 H -5.2680 0.5687 19.3981 H @BOND 1 1 2 2 2 1 5 1 3 1 6 1 4 2 3 1 5 3 4 2 6 4 5 1 7 6 9 1 8 7 8 1 9 7 13 1 10 7 14 1 11 8 9 1 12 9 10 1 13 10 11 2 14 10 12 2 15 10 15 1 16 14 15 2 17 14 16 1 18 15 18 1 19 16 17 2 20 17 18 1 21 17 21 1 22 19 21 2 23 20 21 2 24 21 22 am 25 2 23 1 26 3 24 1 27 4 25 1 28 6 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 8 30 1 33 13 31 1 34 16 32 1 35 22 33 1 36 22 34 1 @PROPERTY_DATA Total_Score | 5.9609 Crash | -2.9003 Polar | 4.2014 FragIndex | 1 FragRMSD | 1.122 @MOLECULE BindingDB_11933 38 40 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.1270 3.8757 14.4538 C 2 C -3.2649 5.1733 13.6077 C 3 N -3.8707 6.2647 14.3294 N 4 S -5.4464 5.9941 14.8914 S 5 O -5.8275 6.8009 16.2071 O 6 O -6.5560 6.1043 13.7542 O 7 O -2.7626 2.8344 13.5450 O 8 C -4.3445 3.4844 15.2102 C 9 C -5.4330 4.3453 15.4071 C 10 C -4.5026 2.2378 15.8503 C 11 C -5.7267 2.0769 16.5053 C 12 S -6.6280 3.5308 16.3321 S 13 O -6.0348 -0.6228 16.4913 O 14 O -5.3356 0.5386 18.6774 O 15 S -6.2357 0.6774 17.3788 S 16 N -7.8442 0.7766 17.8401 N 17 C -3.2843 7.5002 14.4390 C 18 C -3.0475 8.0893 15.7042 C 19 C -2.3865 9.3309 15.8056 C 20 C -1.9807 10.0184 14.6418 C 21 C -2.1926 9.4282 13.3800 C 22 C -2.8355 8.1828 13.2831 C 23 O -1.3697 11.2433 14.7403 O 24 C -2.2550 12.3475 14.4796 C 25 H -2.3135 4.0030 15.1731 H 26 H -2.2636 5.4348 13.2557 H 27 H -3.8719 4.9686 12.7200 H 28 H -2.4096 2.1066 14.0985 H 29 H -3.7893 1.5078 15.8404 H 30 H -8.0563 0.7571 18.7900 H 31 H -8.5036 1.1283 17.2131 H 32 H -3.3312 7.6123 16.5648 H 33 H -2.1831 9.7240 16.7286 H 34 H -1.8640 9.8985 12.5318 H 35 H -2.9787 7.7744 12.3543 H 36 H -2.6220 12.3315 13.4535 H 37 H -1.6986 13.2709 14.6222 H 38 H -3.1023 12.3561 15.1652 H @BOND 1 1 2 1 2 1 7 1 3 1 8 1 4 2 3 1 5 3 4 1 6 3 17 1 7 4 5 2 8 4 6 2 9 4 9 1 10 8 9 2 11 8 10 1 12 9 12 1 13 10 11 2 14 11 12 1 15 11 15 1 16 13 15 2 17 14 15 2 18 15 16 am 19 17 18 2 20 17 22 1 21 18 19 1 22 19 20 2 23 20 21 1 24 20 23 1 25 21 22 2 26 23 24 1 27 1 25 1 28 2 26 1 29 2 27 1 30 7 28 1 31 10 29 1 32 16 30 1 33 16 31 1 34 18 32 1 35 19 33 1 36 21 34 1 37 22 35 1 38 24 36 1 39 24 37 1 40 24 38 1 @PROPERTY_DATA Total_Score | 6.5429 Crash | -1.7764 Polar | 3.4808 FragIndex | 1 FragRMSD | 0.992 @MOLECULE BindingDB_11935 37 39 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.9693 3.9011 14.6775 C 2 C -3.0867 5.1295 13.7265 C 3 N -3.8065 6.2309 14.3167 N 4 S -5.3981 5.9434 14.8170 S 5 O -5.8332 6.7574 16.1160 O 6 O -6.4658 6.0210 13.6444 O 7 C -4.2472 3.4840 15.3078 C 8 C -5.3711 4.3146 15.3877 C 9 C -4.4369 2.2388 15.9367 C 10 C -5.7020 2.0553 16.5004 C 11 S -6.6149 3.4875 16.2316 S 12 O -5.9703 -0.5812 16.4046 O 13 O -5.4691 0.4975 18.7371 O 14 S -6.2443 0.6563 17.3574 S 15 N -7.9021 0.6904 17.5919 N 16 C -3.2736 7.4837 14.4250 C 17 C -3.0043 8.2577 13.2737 C 18 C -2.4584 9.5532 13.3879 C 19 C -2.1191 10.0563 14.6606 C 20 C -2.3705 9.2883 15.8112 C 21 C -2.9546 8.0155 15.6953 C 22 O -2.2186 10.2999 12.2637 O 23 C -3.2417 11.2767 11.9920 C 24 H -2.5759 3.0614 14.0971 H 25 H -2.2513 4.1226 15.4696 H 26 H -2.0771 5.4257 13.4247 H 27 H -3.6171 4.8195 12.8205 H 28 H -3.7052 1.5240 15.9841 H 29 H -8.3787 -0.1453 17.6921 H 30 H -8.3964 1.5037 17.4033 H 31 H -3.2245 7.8868 12.3483 H 32 H -1.6960 10.9822 14.7481 H 33 H -2.1302 9.6599 16.7323 H 34 H -3.1430 7.4716 16.5416 H 35 H -4.2121 10.8035 11.8193 H 36 H -2.9621 11.8186 11.0906 H 37 H -3.3304 11.9971 12.8093 H @BOND 1 1 2 1 2 1 7 1 3 2 3 1 4 3 4 1 5 3 16 1 6 4 5 2 7 4 6 2 8 4 8 1 9 7 8 2 10 7 9 1 11 8 11 1 12 9 10 2 13 10 11 1 14 10 14 1 15 12 14 2 16 13 14 2 17 14 15 am 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 22 23 1 26 1 24 1 27 1 25 1 28 2 26 1 29 2 27 1 30 9 28 1 31 15 29 1 32 15 30 1 33 17 31 1 34 19 32 1 35 20 33 1 36 21 34 1 37 23 35 1 38 23 36 1 39 23 37 1 @PROPERTY_DATA Total_Score | 5.6817 Crash | -1.6333 Polar | 2.4863 FragIndex | 1 FragRMSD | 0.863 @MOLECULE BindingDB_11936 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.1611 3.9194 14.3796 C 2 C -3.3222 5.2524 13.5655 C 3 N -3.9658 6.3115 14.3041 N 4 S -5.5409 6.0075 14.8266 S 5 O -5.9617 6.8321 16.1225 O 6 O -6.5982 6.1330 13.6475 O 7 C -4.3799 3.5190 15.1504 C 8 C -5.4823 4.3642 15.3428 C 9 C -4.5358 2.2813 15.8138 C 10 C -5.7614 2.1078 16.4622 C 11 S -6.6694 3.5535 16.2785 S 12 O -5.9466 -0.5574 16.4881 O 13 O -5.5834 0.6564 18.7766 O 14 S -6.2919 0.7281 17.3560 S 15 N -7.9601 0.7480 17.5093 N 16 C -3.3829 7.5344 14.5060 C 17 C -2.9480 8.3139 13.4082 C 18 C -2.2963 9.5493 13.6129 C 19 C -2.0442 9.9947 14.9263 C 20 C -2.4832 9.2340 16.0259 C 21 C -3.1482 8.0115 15.8142 C 22 O -1.8878 10.2956 12.5412 O 23 C -2.8232 11.3209 12.1689 C 24 N -2.7418 2.8036 13.4897 N 25 C -1.6140 3.0404 12.5668 C 26 H -2.3691 4.0721 15.1195 H 27 H -2.3291 5.5625 13.2276 H 28 H -3.9167 5.0541 12.6679 H 29 H -3.8112 1.5582 15.8167 H 30 H -8.4489 -0.0896 17.4849 H 31 H -8.4386 1.5821 17.3708 H 32 H -3.1175 7.9924 12.4522 H 33 H -1.5433 10.8711 15.0865 H 34 H -2.3059 9.5611 16.9780 H 35 H -3.4511 7.4652 16.6238 H 36 H -3.7918 10.8996 11.8979 H 37 H -2.4246 11.8420 11.2999 H 38 H -2.9541 12.0476 12.9705 H 39 H -2.4457 2.0310 14.0848 H 40 H -3.5473 2.4929 12.9407 H 41 H -1.9223 3.6764 11.7332 H 42 H -1.2745 2.0786 12.1697 H 43 H -0.7797 3.5070 13.0873 H @BOND 1 1 2 1 2 1 7 1 3 1 24 1 4 2 3 1 5 3 4 1 6 3 16 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 14 1 16 12 14 2 17 13 14 2 18 14 15 am 19 16 17 2 20 16 21 1 21 17 18 1 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 9 29 1 32 15 30 1 33 15 31 1 34 17 32 1 35 19 33 1 36 20 34 1 37 21 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @PROPERTY_DATA Total_Score | 7.0966 Crash | -1.7699 Polar | 3.5654 FragIndex | 1 FragRMSD | 0.847 @MOLECULE BindingDB_11937 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.7650 3.7545 13.6766 C 2 C -3.0360 5.1007 14.0007 C 3 N -3.8887 6.2193 14.3607 N 4 S -5.5046 6.0015 14.8229 S 5 O -5.9085 6.7977 16.1405 O 6 O -6.5233 6.1895 13.6167 O 7 C -4.6951 3.3870 14.7832 C 8 C -5.5894 4.3403 15.2808 C 9 C -4.8324 2.1321 15.4143 C 10 C -5.8364 2.0740 16.3868 C 11 S -6.5795 3.6193 16.4838 S 12 O -5.9483 -0.5977 16.5205 O 13 O -5.5399 0.6845 18.7583 O 14 S -6.2814 0.7116 17.3532 S 15 N -7.9432 0.6997 17.5617 N 16 C -3.3520 7.4678 14.4624 C 17 C -3.0964 8.2209 13.2957 C 18 C -2.5193 9.5048 13.3813 C 19 C -2.1525 10.0227 14.6426 C 20 C -2.4086 9.2819 15.8099 C 21 C -3.0112 8.0134 15.7199 C 22 O -2.3063 10.2260 12.2373 O 23 C -3.3505 11.1830 11.9749 C 24 N -2.8451 2.6352 13.3348 N 25 C -1.7170 2.9138 12.4232 C 26 H -4.3941 3.9280 12.7968 H 27 H -2.3262 4.9284 14.8146 H 28 H -2.4602 5.3838 13.1167 H 29 H -4.2570 1.3207 15.1810 H 30 H -8.4224 -0.1280 17.4231 H 31 H -8.4252 1.5385 17.5200 H 32 H -3.3439 7.8412 12.3773 H 33 H -1.7204 10.9475 14.7129 H 34 H -2.1572 9.6665 16.7240 H 35 H -3.1938 7.4858 16.5749 H 36 H -4.3296 10.7027 11.8950 H 37 H -3.1343 11.6704 11.0250 H 38 H -3.3872 11.9498 12.7528 H 39 H -2.4606 2.2491 14.1971 H 40 H -3.4072 1.9053 12.8911 H 41 H -2.0359 3.5125 11.5690 H 42 H -1.3251 1.9665 12.0563 H 43 H -0.9205 3.4324 12.9570 H @BOND 1 1 2 1 2 1 7 1 3 1 24 1 4 2 3 1 5 3 4 1 6 3 16 1 7 4 5 2 8 4 6 2 9 4 8 1 10 7 8 2 11 7 9 1 12 8 11 1 13 9 10 2 14 10 11 1 15 10 14 1 16 12 14 2 17 13 14 2 18 14 15 am 19 16 17 2 20 16 21 1 21 17 18 1 22 18 19 2 23 18 22 1 24 19 20 1 25 20 21 2 26 22 23 1 27 24 25 1 28 1 26 1 29 2 27 1 30 2 28 1 31 9 29 1 32 15 30 1 33 15 31 1 34 17 32 1 35 19 33 1 36 20 34 1 37 21 35 1 38 23 36 1 39 23 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 25 41 1 44 25 42 1 45 25 43 1 @PROPERTY_DATA Total_Score | 6.0059 Crash | -1.9951 Polar | 3.4461 FragIndex | 1 FragRMSD | 0.891 @MOLECULE BindingDB_11938 35 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C -2.9637 3.9455 14.8075 C 2 C -2.8000 5.1909 14.3216 C 3 N -3.7143 6.1823 14.3885 N 4 S -5.2980 5.9080 14.8996 S 5 O -5.7092 6.7683 16.1679 O 6 O -6.3600 5.9200 13.7150 O 7 C -4.1347 3.4920 15.3897 C 8 C -5.2790 4.2906 15.4863 C 9 C -4.3135 2.2250 15.9886 C 10 C -5.5902 2.0037 16.5292 C 11 S -6.5316 3.4111 16.2744 S 12 O -5.9191 -0.6690 16.4021 O 13 O -5.2403 0.2445 18.6493 O 14 S -6.1055 0.5866 17.3614 S 15 N -7.7276 0.5447 17.7864 N 16 C -3.3480 7.4629 14.1260 C 17 C -2.7941 8.2771 15.1479 C 18 C -2.2859 9.5654 14.8373 C 19 C -2.3788 10.0540 13.5068 C 20 C -2.9587 9.2497 12.4984 C 21 C -3.4161 7.9442 12.8018 C 22 O -1.7677 10.3855 15.7976 O 23 C -0.4152 10.0411 16.1574 C 24 H -2.1862 3.3125 14.7650 H 25 H -1.9082 5.3786 13.9070 H 26 H -3.5821 1.5076 16.0144 H 27 H -8.3728 0.0646 17.2341 H 28 H -8.0463 1.0327 18.5637 H 29 H -2.7187 7.9057 16.1009 H 30 H -2.0222 10.9850 13.2629 H 31 H -3.0343 9.6065 11.5471 H 32 H -3.8335 7.3750 12.0694 H 33 H -0.3915 9.1080 16.7322 H 34 H -0.0119 10.8461 16.7838 H 35 H 0.2266 9.9508 15.2739 H @BOND 1 1 2 2 2 1 7 1 3 2 3 1 4 3 4 1 5 3 16 1 6 4 5 2 7 4 6 2 8 4 8 1 9 7 8 2 10 7 9 1 11 8 11 1 12 9 10 2 13 10 11 1 14 10 14 1 15 12 14 2 16 13 14 2 17 14 15 am 18 16 17 2 19 16 21 1 20 17 18 1 21 18 19 2 22 18 22 1 23 19 20 1 24 20 21 2 25 22 23 1 26 1 24 1 27 2 25 1 28 9 26 1 29 15 27 1 30 15 28 1 31 17 29 1 32 19 30 1 33 20 31 1 34 21 32 1 35 23 33 1 36 23 34 1 37 23 35 1 @PROPERTY_DATA Total_Score | 5.1232 Crash | -2.0174 Polar | 2.4369 FragIndex | 1 FragRMSD | 1.049 @MOLECULE BindingDB_13056 45 46 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.7127 3.6902 13.6172 C 2 C -3.0566 5.0899 13.8820 C 3 S -5.4615 5.9582 14.7809 S 4 O -5.5483 6.7868 16.1392 O 5 O -6.7084 6.1699 13.8137 O 6 N -4.0094 6.1790 13.9337 N 7 C -3.7064 7.4726 13.3606 C 8 C -2.6798 8.3274 14.1596 C 9 C -2.9947 8.4837 15.6704 C 10 O -2.3054 9.6107 16.2570 O 11 C -0.8738 9.5209 16.3017 C 12 N -2.6328 2.6992 13.3506 N 13 C -2.9318 1.5266 12.4753 C 14 C -1.6637 1.1698 11.6590 C 15 C -4.6485 3.3187 14.7199 C 16 C -5.5300 4.2857 15.2196 C 17 C -4.8099 2.0710 15.3604 C 18 C -5.8212 2.0335 16.3261 C 19 S -6.5309 3.5892 16.4281 S 20 N -7.9886 0.6693 17.4770 N 21 S -6.3136 0.6940 17.3115 S 22 O -5.9449 -0.6475 16.5431 O 23 O -5.6314 0.7175 18.7460 O 24 H -4.3208 3.8139 12.7123 H 25 H -2.4983 5.0583 14.8315 H 26 H -2.3336 5.2776 13.0806 H 27 H -3.3024 7.3001 12.3525 H 28 H -4.6196 8.0498 13.2284 H 29 H -1.6871 7.8883 14.0357 H 30 H -2.6606 9.3224 13.6974 H 31 H -4.0628 8.6853 15.7930 H 32 H -2.7667 7.5541 16.2004 H 33 H -0.5527 8.6179 16.8233 H 34 H -0.5037 10.3928 16.8448 H 35 H -0.4371 9.5342 15.2940 H 36 H -1.8570 3.2090 12.8957 H 37 H -2.2691 2.3415 14.2425 H 38 H -3.2207 0.6684 13.1008 H 39 H -3.7363 1.7412 11.7637 H 40 H -1.3911 2.0227 11.0221 H 41 H -1.8601 0.2991 11.0207 H 42 H -0.8282 0.9419 12.3306 H 43 H -4.2468 1.2477 15.1376 H 44 H -8.4612 -0.1762 17.4666 H 45 H -8.4870 1.5024 17.3745 H @BOND 1 1 2 1 2 1 12 1 3 1 15 1 4 2 6 1 5 3 4 2 6 3 5 2 7 3 6 1 8 3 16 1 9 6 7 1 10 7 8 1 11 8 9 1 12 9 10 1 13 10 11 1 14 12 13 1 15 13 14 1 16 15 16 2 17 15 17 1 18 16 19 1 19 17 18 2 20 18 19 1 21 18 21 1 22 20 21 am 23 21 22 2 24 21 23 2 25 1 24 1 26 2 25 1 27 2 26 1 28 7 27 1 29 7 28 1 30 8 29 1 31 8 30 1 32 9 31 1 33 9 32 1 34 11 33 1 35 11 34 1 36 11 35 1 37 12 36 1 38 12 37 1 39 13 38 1 40 13 39 1 41 14 40 1 42 14 41 1 43 14 42 1 44 17 43 1 45 20 44 1 46 20 45 1 @PROPERTY_DATA Total_Score | 5.9913 Crash | -2.5513 Polar | 2.7436 FragIndex | 1 FragRMSD | 1.121