@MOLECULE BindingDB_14144 46 49 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.9291 1.6747 25.6178 C 2 C 8.6906 0.5246 24.8144 C 3 C 8.7260 0.6796 23.3979 C 4 C 8.9929 1.9260 22.7956 C 5 C 9.1856 2.9191 25.0088 C 6 C 9.2102 3.0331 23.6245 C 7 C 9.6044 5.0048 24.4918 C 8 N 9.4584 4.3124 23.3415 N 9 C 8.4264 -0.7556 25.3970 C 10 N 8.5942 -1.9075 24.7152 N 11 N 7.9876 -0.9153 26.6610 N 12 C 9.8668 6.4045 24.5998 C 13 C 10.3806 9.1876 24.8804 C 14 C 10.6271 8.5556 23.6499 C 15 C 10.3058 7.1855 23.4935 C 16 C 9.6971 7.0636 25.8469 C 17 C 9.9219 8.4446 25.9753 C 18 O 10.4631 6.6538 22.2585 O 19 N 9.4341 4.1387 25.5187 N 20 O 11.1682 9.3061 22.6388 O 21 C 12.4090 8.8084 22.0808 C 22 C 14.7713 8.2239 22.3720 C 23 C 14.6861 9.4302 21.4109 C 24 C 13.2464 9.9664 21.5109 C 25 C 13.3887 8.1163 23.0533 C 26 H 8.9306 1.6249 26.6386 H 27 H 8.5394 -0.1118 22.7792 H 28 H 9.0142 2.0238 21.7801 H 29 H 9.5237 4.6717 22.4409 H 30 H 8.4403 -2.7612 25.1511 H 31 H 7.8283 -1.8135 26.9997 H 32 H 7.8074 -0.1519 27.2327 H 33 H 10.5715 10.1890 24.9918 H 34 H 9.3911 6.5483 26.6742 H 35 H 9.7778 8.9062 26.8786 H 36 H 11.3212 6.1839 22.3021 H 37 H 12.1846 8.1195 21.2587 H 38 H 14.9780 7.3074 21.8062 H 39 H 15.5646 8.3559 23.1180 H 40 H 15.4063 10.2083 21.6845 H 41 H 14.8972 9.1128 20.3848 H 42 H 12.8625 10.2910 20.5381 H 43 H 13.2113 10.8207 22.2009 H 44 H 13.4044 8.6340 24.0187 H 45 H 13.1231 7.0699 23.2193 H 46 H 8.9035 -1.8962 23.7959 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 2 6 4 6 1 7 5 6 2 8 5 19 1 9 6 8 1 10 7 8 1 11 7 12 1 12 7 19 2 13 9 10 2 14 9 11 1 15 12 15 2 16 12 16 1 17 13 14 2 18 13 17 1 19 14 15 1 20 14 20 1 21 15 18 1 22 16 17 2 23 20 21 1 24 21 24 1 25 21 25 1 26 22 23 1 27 22 25 1 28 23 24 1 29 1 26 1 30 3 27 1 31 4 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 10 46 1 @PROPERTY_DATA Total_Score | 8.0823 Crash | -1.0224 Polar | 4.9065 FragIndex | 1 FragRMSD | 1.070 @MOLECULE BindingDB_14145 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.9964 1.6577 25.6098 C 2 C 8.6974 0.4996 24.8372 C 3 C 8.6643 0.6467 23.4187 C 4 C 8.9043 1.8874 22.7920 C 5 C 9.2463 2.8901 24.9720 C 6 C 9.1955 3.0007 23.5912 C 7 C 9.6519 4.9713 24.4248 C 8 N 9.4505 4.2795 23.2836 N 9 C 8.4400 -0.7684 25.4511 C 10 N 8.0687 -0.9115 26.7399 N 11 N 8.5456 -1.9372 24.7875 N 12 C 9.9293 6.3680 24.5429 C 13 C 10.4919 9.1332 24.9214 C 14 C 10.7703 8.5309 23.6796 C 15 C 10.4733 7.1581 23.4880 C 16 C 9.6570 7.0132 25.7763 C 17 C 9.9310 8.3760 25.9649 C 18 O 10.7647 6.6326 22.2739 O 19 C 10.5018 10.2296 22.0501 C 20 N 9.5311 4.1060 25.4617 N 21 O 11.3696 9.2737 22.6888 O 22 C 11.3026 11.1581 21.0866 C 23 C 12.2448 10.3646 20.1398 C 24 C 10.3511 12.0746 20.2673 C 25 H 9.0358 1.6212 26.6292 H 26 H 8.4472 -0.1484 22.8162 H 27 H 8.8619 1.9750 21.7786 H 28 H 9.4667 4.6418 22.3839 H 29 H 7.9057 -1.8056 27.0827 H 30 H 8.4155 -2.7781 25.2571 H 31 H 8.7885 -1.9557 23.8499 H 32 H 10.7069 10.1217 25.0777 H 33 H 9.2478 6.4941 26.5579 H 34 H 9.7353 8.8157 26.8703 H 35 H 11.7035 6.3701 22.3368 H 36 H 9.7249 9.7028 21.4870 H 37 H 10.0274 10.8553 22.8150 H 38 H 11.9289 11.8145 21.6985 H 39 H 12.9790 9.8002 20.7200 H 40 H 12.7894 11.0463 19.4818 H 41 H 11.6786 9.6666 19.5228 H 42 H 9.7085 11.4814 19.6115 H 43 H 10.9270 12.7695 19.6490 H 44 H 9.7184 12.6652 20.9323 H 45 H 7.9319 -0.1446 27.3158 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 2 6 4 6 1 7 5 6 2 8 5 20 1 9 6 8 1 10 7 8 1 11 7 12 1 12 7 20 2 13 9 10 2 14 9 11 1 15 12 15 2 16 12 16 1 17 13 14 2 18 13 17 1 19 14 15 1 20 14 21 1 21 15 18 1 22 16 17 2 23 19 21 1 24 19 22 1 25 22 23 1 26 22 24 1 27 1 25 1 28 3 26 1 29 4 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 13 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 19 36 1 39 19 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 24 43 1 46 24 44 1 47 10 45 1 @PROPERTY_DATA Total_Score | 7.1409 Crash | -0.8178 Polar | 4.9421 FragIndex | 1 FragRMSD | 1.402 @MOLECULE BindingDB_14148 45 47 0 0 0 SMALL NO_CHARGES @ATOM 1 C 9.0525 1.6702 25.6229 C 2 C 8.8431 0.5077 24.8220 C 3 C 8.9505 0.6480 23.4002 C 4 C 9.2225 1.8918 22.8011 C 5 C 9.3225 2.9064 25.0083 C 6 C 9.4044 3.0110 23.6250 C 7 C 9.7069 5.0009 24.4944 C 8 N 9.6350 4.3012 23.3362 N 9 C 8.5262 -0.7400 25.4451 C 10 N 8.1506 -0.8536 26.7371 N 11 N 8.5529 -1.9196 24.7882 N 12 C 9.9383 6.4060 24.6214 C 13 C 10.3151 9.2132 24.9415 C 14 C 10.5934 8.6136 23.6953 C 15 C 10.3920 7.2181 23.5353 C 16 C 9.6805 7.0485 25.8618 C 17 C 9.8734 8.4345 26.0234 C 18 O 10.6827 6.6961 22.3159 O 19 F 8.7409 -0.3372 22.5710 F 20 N 9.5212 4.1305 25.5207 N 21 O 11.0873 9.4012 22.6734 O 22 C 10.0714 10.1622 21.9835 C 23 C 10.6965 11.0333 20.8771 C 24 C 11.0332 12.4586 21.3850 C 25 C 11.9479 10.3727 20.2244 C 26 H 9.0028 1.6436 26.6386 H 27 H 9.2754 1.9993 21.7860 H 28 H 9.7124 4.6487 22.4368 H 29 H 7.9450 -1.7357 27.0931 H 30 H 8.3324 -2.7472 25.2556 H 31 H 8.8004 -1.9528 23.8525 H 32 H 10.4681 10.2057 25.0837 H 33 H 9.3401 6.5037 26.6713 H 34 H 9.6785 8.8667 26.9347 H 35 H 11.6182 6.4031 22.3728 H 36 H 9.3336 9.4744 21.5400 H 37 H 9.5377 10.8156 22.6928 H 38 H 9.9481 11.1434 20.0817 H 39 H 10.1403 12.9347 21.7936 H 40 H 11.3992 13.0850 20.5706 H 41 H 11.7976 12.4192 22.1674 H 42 H 12.7816 10.3357 20.9266 H 43 H 12.2592 10.9487 19.3454 H 44 H 11.7284 9.3610 19.8848 H 45 H 8.0445 -0.0716 27.3058 H @BOND 1 1 2 2 2 1 5 1 3 2 3 1 4 2 9 1 5 3 4 2 6 3 19 1 7 4 6 1 8 5 6 2 9 5 20 1 10 6 8 1 11 7 8 1 12 7 12 1 13 7 20 2 14 9 10 2 15 9 11 1 16 12 15 2 17 12 16 1 18 13 14 2 19 13 17 1 20 14 15 1 21 14 21 1 22 15 18 1 23 16 17 2 24 21 22 1 25 22 23 1 26 23 24 1 27 23 25 1 28 1 26 1 29 4 27 1 30 8 28 1 31 10 29 1 32 11 30 1 33 11 31 1 34 13 32 1 35 16 33 1 36 17 34 1 37 18 35 1 38 22 36 1 39 22 37 1 40 23 38 1 41 24 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 10 45 1 @PROPERTY_DATA Total_Score | 6.8807 Crash | -1.0472 Polar | 4.6598 FragIndex | 1 FragRMSD | 0.778 @MOLECULE BindingDB_14333 42 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.8886 1.6731 25.6594 C 2 C 8.8023 0.4810 24.8798 C 3 C 9.0599 0.5937 23.4746 C 4 C 9.3310 1.8433 22.8729 C 5 C 9.3733 2.9827 23.6844 C 6 C 9.1800 2.9116 25.0522 C 7 C 9.5900 5.0000 24.5061 C 8 N 9.5918 4.2607 23.3838 N 9 C 8.4588 -0.7730 25.4942 C 10 N 8.4974 -1.9603 24.8536 N 11 N 8.0388 -0.8938 26.7687 N 12 C 9.8159 6.4108 24.5802 C 13 C 10.2342 9.2142 24.8392 C 14 C 10.4039 8.6127 23.5712 C 15 C 10.1934 7.2098 23.4605 C 16 C 9.8653 8.4437 25.9538 C 17 C 9.6584 7.0615 25.8277 C 18 O 10.3523 6.6497 22.2384 O 19 N 9.3224 4.1620 25.5432 N 20 C 10.7662 9.4237 22.4479 C 21 C 11.8320 9.0527 21.5822 C 22 C 10.0592 10.6195 22.1505 C 23 C 10.3855 11.3960 21.0224 C 24 C 11.4201 10.9901 20.1631 C 25 C 12.1462 9.8240 20.4486 C 26 F 9.0515 -0.4228 22.6584 F 27 H 8.7414 1.6670 26.6729 H 28 H 9.4891 1.9317 21.8665 H 29 H 9.7371 4.5874 22.4876 H 30 H 8.2952 -2.7761 25.3437 H 31 H 7.8219 -1.7782 27.1087 H 32 H 7.9277 -0.1213 27.3426 H 33 H 10.3920 10.2175 24.9695 H 34 H 9.7446 8.8978 26.8655 H 35 H 9.3946 6.5423 26.6650 H 36 H 11.1087 6.0394 22.3444 H 37 H 12.3904 8.2200 21.7755 H 38 H 9.2939 10.9266 22.7486 H 39 H 9.8595 12.2510 20.8237 H 40 H 11.6476 11.5466 19.3353 H 41 H 12.9124 9.5333 19.8301 H 42 H 8.7613 -2.0320 23.9276 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 9 1 5 3 4 1 6 3 26 1 7 4 5 2 8 5 6 1 9 5 8 1 10 6 19 1 11 7 8 1 12 7 12 1 13 7 19 2 14 9 10 2 15 9 11 1 16 12 15 2 17 12 17 1 18 13 14 2 19 13 16 1 20 14 15 1 21 14 20 1 22 15 18 1 23 16 17 2 24 20 21 1 25 20 22 2 26 21 25 2 27 22 23 1 28 23 24 2 29 24 25 1 30 1 27 1 31 4 28 1 32 8 29 1 33 10 30 1 34 11 31 1 35 11 32 1 36 13 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 25 41 1 45 10 42 1 @PROPERTY_DATA Total_Score | 7.3200 Crash | -1.1651 Polar | 4.8695 FragIndex | 1 FragRMSD | 0.585 @MOLECULE BindingDB_14350 52 55 0 0 0 SMALL NO_CHARGES @ATOM 1 C 8.9115 1.6746 25.6116 C 2 C 8.7166 0.4961 24.8292 C 3 C 8.8282 0.6266 23.4067 C 4 C 9.1083 1.8692 22.7979 C 5 C 9.2920 2.9921 23.6111 C 6 C 9.1966 2.9044 24.9915 C 7 C 9.6495 4.9629 24.4560 C 8 N 9.5603 4.2613 23.3089 N 9 C 8.4250 -0.7573 25.4755 C 10 N 8.0519 -0.8609 26.7685 N 11 N 8.4960 -1.9561 24.8637 N 12 C 9.9030 6.3561 24.5370 C 13 C 10.3167 9.1493 24.7623 C 14 C 9.9573 8.3955 25.8920 C 15 C 9.7708 7.0087 25.7847 C 16 C 10.5034 8.5220 23.5061 C 17 C 10.2690 7.1286 23.3995 C 18 N 9.4110 4.1329 25.4983 N 19 F 8.6736 -0.3735 22.5827 F 20 O 10.4913 6.5497 22.1857 O 21 O 11.0841 9.1236 22.4070 O 22 C 11.6079 10.4693 22.3529 C 23 C 13.9043 9.7226 21.3996 C 24 C 13.6063 10.4613 20.0712 C 25 C 12.0807 10.5488 19.8038 C 26 C 11.2806 11.1724 20.9917 C 27 C 13.1443 10.3616 22.5914 C 28 C 11.4334 12.7187 21.0617 C 29 H 8.8555 1.6594 26.6325 H 30 H 9.1778 1.9620 21.7822 H 31 H 9.6585 4.6145 22.4111 H 32 H 7.8731 -1.7429 27.1374 H 33 H 8.3355 -2.7684 25.3701 H 34 H 8.7409 -2.0335 23.9339 H 35 H 10.4666 10.1494 24.8931 H 36 H 9.8492 8.8540 26.7997 H 37 H 9.5161 6.4852 26.6279 H 38 H 11.3653 6.1137 22.2493 H 39 H 11.1995 11.0567 23.1814 H 40 H 13.6244 8.6718 21.3047 H 41 H 14.9781 9.7658 21.5972 H 42 H 14.0328 11.4672 20.1107 H 43 H 14.0903 9.9317 19.2467 H 44 H 11.9069 11.1305 18.8946 H 45 H 11.7037 9.5382 19.6122 H 46 H 10.2287 10.9866 20.7807 H 47 H 13.5544 11.3587 22.7774 H 48 H 13.3298 9.7654 23.4903 H 49 H 10.8168 13.1253 21.8671 H 50 H 11.1064 13.1742 20.1244 H 51 H 12.4706 13.0069 21.2425 H 52 H 7.9396 -0.0806 27.3347 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 2 9 1 5 3 4 1 6 3 19 1 7 4 5 2 8 5 6 1 9 5 8 1 10 6 18 1 11 7 8 1 12 7 12 1 13 7 18 2 14 9 10 2 15 9 11 1 16 12 15 2 17 12 17 1 18 13 14 2 19 13 16 1 20 14 15 1 21 16 17 2 22 16 21 1 23 17 20 1 24 22 21 1 25 22 26 1 26 22 27 1 27 23 24 1 28 23 27 1 29 24 25 1 30 25 26 1 31 26 28 1 32 1 29 1 33 4 30 1 34 8 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 13 35 1 39 14 36 1 40 15 37 1 41 20 38 1 42 22 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 26 46 1 50 27 47 1 51 27 48 1 52 28 49 1 53 28 50 1 54 28 51 1 55 10 52 1 @PROPERTY_DATA Total_Score | 7.5947 Crash | -1.2330 Polar | 4.7861 FragIndex | 1 FragRMSD | 0.740