@MOLECULE BindingDB_18512 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.9404 2.0644 10.5372 C 2 C 28.7329 3.3340 8.6891 C 3 N 28.0066 2.3023 9.1976 N 4 N 29.3780 4.1515 9.5415 N 5 N 27.1947 1.0089 10.9102 N 6 N 28.8150 3.5413 7.3621 N 7 C 28.6650 2.8714 11.4369 C 8 C 28.8163 2.4940 12.7896 C 9 C 29.2816 1.8325 15.5032 C 10 C 30.1397 1.3415 14.5037 C 11 C 29.9140 1.6684 13.1541 C 12 C 27.9327 2.9523 13.7956 C 13 C 28.1703 2.6253 15.1486 C 14 Cl 29.6216 1.5023 17.1221 Cl 15 C 29.3669 3.9823 10.8925 C 16 C 30.0607 5.0245 11.6955 C 17 C 31.2511 5.7001 10.9734 C 18 H 27.0484 0.8158 11.8453 H 19 H 26.7225 0.4928 10.2497 H 20 H 29.3679 4.2729 7.0254 H 21 H 28.3321 2.9743 6.7399 H 22 H 30.9316 0.7559 14.7681 H 23 H 30.5550 1.3008 12.4503 H 24 H 27.1263 3.5390 13.5689 H 25 H 27.5492 2.9661 15.8832 H 26 H 29.3302 5.7990 11.9512 H 27 H 30.4354 4.6296 12.6378 H 28 H 32.0297 4.9725 10.7256 H 29 H 31.6882 6.4594 11.6333 H 30 H 30.9305 6.1957 10.0537 H @BOND 1 1 3 1 2 1 5 1 3 1 7 2 4 2 3 2 5 2 4 1 6 2 6 1 7 4 15 2 8 7 8 1 9 7 15 1 10 8 11 1 11 8 12 2 12 9 10 1 13 9 13 2 14 9 14 1 15 10 11 2 16 12 13 1 17 15 16 1 18 16 17 1 19 5 18 1 20 5 19 1 21 6 20 1 22 6 21 1 23 10 22 1 24 11 23 1 25 12 24 1 26 13 25 1 27 16 26 1 28 16 27 1 29 17 28 1 30 17 29 1 31 17 30 1 @PROPERTY_DATA Total_Score | 3.5032 Crash | -1.6270 Polar | 1.9217 FragIndex | 1 FragRMSD | 0.453 @MOLECULE BindingDB_18775 27 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C 30.1109 1.3113 14.4928 C 2 C 29.8579 1.6043 13.1429 C 3 C 28.8078 2.4815 12.7869 C 4 C 27.9912 3.0353 13.7992 C 5 C 28.2431 2.7377 15.1520 C 6 C 29.3145 1.8903 15.4987 C 7 C 28.6519 2.8459 11.4283 C 8 C 27.8821 2.0504 10.5438 C 9 C 28.6349 3.3232 8.6908 C 10 C 29.3700 3.9373 10.8682 C 11 N 27.1182 1.0205 10.9543 N 12 N 28.6842 3.5293 7.3667 N 13 N 27.9034 2.3096 9.2117 N 14 N 29.3346 4.1265 9.5235 N 15 Cl 29.6998 1.6070 17.1175 Cl 16 C 30.1890 4.8773 11.6644 C 17 H 30.8929 0.6983 14.7368 H 18 H 30.4664 1.1976 12.4255 H 19 H 27.2303 3.6775 13.5593 H 20 H 27.6631 3.1637 15.8800 H 21 H 26.6072 0.5154 10.3047 H 22 H 27.0521 0.7836 11.8925 H 23 H 29.2277 4.2493 7.0064 H 24 H 28.2071 2.9377 6.7643 H 25 H 29.5581 5.3814 12.3979 H 26 H 30.6521 5.6382 11.0316 H 27 H 30.9808 4.3348 12.1838 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 15 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 16 1 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 16 25 1 27 16 26 1 28 16 27 1 @PROPERTY_DATA Total_Score | 2.8325 Crash | -1.4543 Polar | 1.6819 FragIndex | 1 FragRMSD | 0.365 @MOLECULE BindingDB_18776 36 37 0 0 0 SMALL NO_CHARGES @ATOM 1 C 30.2205 1.4386 14.5333 C 2 C 29.9883 1.7542 13.1846 C 3 C 28.8338 2.4794 12.8107 C 4 C 27.9015 2.8628 13.8018 C 5 C 28.1370 2.5465 15.1535 C 6 C 29.3070 1.8518 15.5198 C 7 C 28.6745 2.8642 11.4592 C 8 C 27.9260 2.0508 10.5715 C 9 C 28.6148 3.3712 8.7277 C 10 C 29.3623 3.9838 10.9086 C 11 N 27.2053 0.9873 10.9770 N 12 N 28.6327 3.6001 7.4064 N 13 N 27.9232 2.3270 9.2432 N 14 N 29.2957 4.1861 9.5659 N 15 Cl 29.6567 1.5374 17.1418 Cl 16 C 30.1903 4.9542 11.6829 C 17 C 31.6823 5.0660 11.2350 C 18 C 32.5491 5.7371 12.3444 C 19 C 32.2898 3.6971 10.8153 C 20 H 31.0674 0.9274 14.7933 H 21 H 30.6770 1.4691 12.4813 H 22 H 27.0600 3.3871 13.5466 H 23 H 27.4689 2.8469 15.8667 H 24 H 26.7390 0.4528 10.3208 H 25 H 27.1486 0.7439 11.9128 H 26 H 29.1482 4.3432 7.0476 H 27 H 28.1614 3.0049 6.8026 H 28 H 29.7144 5.9332 11.5652 H 29 H 30.1642 4.7265 12.7508 H 30 H 31.7236 5.7308 10.3646 H 31 H 32.1320 6.7086 12.6127 H 32 H 33.5694 5.8956 11.9875 H 33 H 32.5829 5.1084 13.2388 H 34 H 32.1693 2.9665 11.6213 H 35 H 33.3523 3.7964 10.5837 H 36 H 31.7901 3.3145 9.9246 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 15 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 16 1 18 16 17 1 19 17 18 1 20 17 19 1 21 1 20 1 22 2 21 1 23 4 22 1 24 5 23 1 25 11 24 1 26 11 25 1 27 12 26 1 28 12 27 1 29 16 28 1 30 16 29 1 31 17 30 1 32 18 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 | 4.1630 Crash | -1.8342 Polar | 1.7139 FragIndex | 1 FragRMSD | 0.542 @MOLECULE BindingDB_18777 51 52 0 0 0 SMALL NO_CHARGES @ATOM 1 C 30.0853 1.1950 14.5473 C 2 C 29.9452 1.4611 13.1538 C 3 C 28.9320 2.3150 12.6868 C 4 C 27.9804 2.8097 13.6154 C 5 C 28.1027 2.5225 15.0061 C 6 C 29.1556 1.7153 15.4591 C 7 C 28.8373 2.6435 11.2833 C 8 C 27.8093 2.0259 10.5346 C 9 C 28.5771 3.0382 8.5305 C 10 C 29.7319 3.5334 10.5885 C 11 N 26.9364 1.1270 11.0413 N 12 N 28.5322 3.1130 7.1883 N 13 N 27.6999 2.2641 9.2026 N 14 N 29.5601 3.6521 9.2274 N 15 Cl 29.3890 1.4101 17.1070 Cl 16 C 30.9400 4.1652 11.1373 C 17 C 30.9008 5.7294 11.4946 C 18 C 31.9420 6.1811 12.5530 C 19 C 31.4671 6.4720 14.0443 C 20 C 30.0013 6.8666 14.3020 C 21 C 29.0078 5.7718 14.8389 C 22 C 28.2184 6.0620 16.1271 C 23 C 29.0668 6.0622 17.4266 C 24 C 29.5187 7.4688 17.9002 C 25 H 30.8913 0.6522 14.8611 H 26 H 30.6056 1.0322 12.5058 H 27 H 27.1768 3.3760 13.3072 H 28 H 27.4307 2.9187 15.6751 H 29 H 26.3319 0.6782 10.4436 H 30 H 26.9798 0.8510 11.9625 H 31 H 29.2109 3.6160 6.7152 H 32 H 27.9637 2.4929 6.6877 H 33 H 31.2439 3.6710 12.0343 H 34 H 31.7829 4.0220 10.4388 H 35 H 31.1638 6.2297 10.5365 H 36 H 29.9286 6.1642 11.6614 H 37 H 32.7847 5.4792 12.5789 H 38 H 32.4061 7.1033 12.1833 H 39 H 31.6382 5.5665 14.6457 H 40 H 32.1276 7.2612 14.3999 H 41 H 30.0367 7.6707 15.0512 H 42 H 29.5573 7.3538 13.4618 H 43 H 28.2875 5.6260 14.0324 H 44 H 29.5921 4.8495 14.9366 H 45 H 27.6610 6.9905 16.0275 H 46 H 27.4881 5.2682 16.2075 H 47 H 28.4625 5.6279 18.2209 H 48 H 29.9525 5.4258 17.2900 H 49 H 30.1285 7.9901 17.1618 H 50 H 30.1070 7.3752 18.8167 H 51 H 28.6493 8.0904 18.1229 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 15 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 1 23 21 22 1 24 22 23 1 25 23 24 1 26 1 25 1 27 2 26 1 28 4 27 1 29 5 28 1 30 11 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 16 33 1 35 16 34 1 36 17 35 1 37 17 36 1 38 18 37 1 39 18 38 1 40 19 39 1 41 19 40 1 42 20 41 1 43 20 42 1 44 21 43 1 45 21 44 1 46 22 45 1 47 22 46 1 48 23 47 1 49 23 48 1 50 24 49 1 51 24 50 1 52 24 51 1 @PROPERTY_DATA Total_Score | 5.0329 Crash | -2.5941 Polar | 1.6706 FragIndex | 1 FragRMSD | 0.445 @MOLECULE BindingDB_18779 33 34 0 0 0 SMALL NO_CHARGES @ATOM 1 C 30.5687 1.8561 14.5915 C 2 C 30.3166 2.1378 13.2375 C 3 C 29.0254 2.5274 12.8170 C 4 C 27.9799 2.5985 13.7644 C 5 C 28.2272 2.2971 15.1187 C 6 C 29.5274 1.9356 15.5423 C 7 C 28.8177 2.8823 11.4641 C 8 C 28.0418 2.0651 10.6015 C 9 C 28.6595 3.3740 8.7337 C 10 C 29.4505 4.0244 10.8894 C 11 N 27.3290 0.9998 11.0216 N 12 N 28.6395 3.5859 7.4087 N 13 N 28.0016 2.3208 9.2723 N 14 N 29.3340 4.2162 9.5480 N 15 C 30.1579 5.0934 11.6505 C 16 C 31.3197 5.7535 10.8725 C 17 C 29.8439 1.6608 16.9636 C 18 H 31.5185 1.6082 14.8869 H 19 H 31.0883 2.0792 12.5742 H 20 H 27.0409 2.8897 13.4797 H 21 H 27.4604 2.3662 15.7908 H 22 H 26.8171 0.4847 10.3813 H 23 H 27.2778 0.7642 11.9614 H 24 H 29.1220 4.3428 7.0269 H 25 H 28.1564 2.9780 6.8240 H 26 H 29.4303 5.8689 11.8944 H 27 H 30.5568 4.7282 12.5952 H 28 H 32.0394 5.0060 10.5449 H 29 H 31.8297 6.4688 11.5167 H 30 H 30.9350 6.2899 10.0034 H 31 H 30.3510 0.6957 17.0564 H 32 H 28.9386 1.6341 17.5727 H 33 H 30.5029 2.4428 17.3507 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 17 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 32 17 31 1 33 17 32 1 34 17 33 1 @PROPERTY_DATA Total_Score | 4.5727 Crash | -1.5913 Polar | 1.6704 FragIndex | 1 FragRMSD | 0.603 @MOLECULE BindingDB_18780 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.1090 2.2556 15.1947 C 2 C 27.8612 2.5401 13.8347 C 3 C 28.9232 2.5775 12.9025 C 4 C 30.2303 2.2922 13.3663 C 5 C 30.4820 2.0554 14.7255 C 6 C 29.4214 2.0268 15.6621 C 7 C 28.7315 2.9096 11.5291 C 8 C 27.9693 2.0769 10.6622 C 9 C 28.6504 3.3413 8.7709 C 10 C 29.3759 4.0392 10.9342 C 11 N 27.2580 1.0079 11.0678 N 12 N 28.6753 3.5290 7.4447 N 13 N 27.9652 2.3125 9.3260 N 14 N 29.3103 4.1930 9.5849 N 15 C 30.0859 5.1271 11.6743 C 16 C 31.2839 5.7186 10.8989 C 17 O 29.5933 1.8923 17.0216 O 18 C 30.9095 1.6454 17.5502 C 19 H 27.3299 2.2541 15.8555 H 20 H 26.9045 2.7520 13.5330 H 21 H 31.0219 2.2886 12.7158 H 22 H 31.4465 1.9149 15.0199 H 23 H 26.7440 0.5042 10.4193 H 24 H 27.1817 0.7766 12.0059 H 25 H 29.1977 4.2616 7.0686 H 26 H 28.1941 2.9208 6.8583 H 27 H 29.3813 5.9369 11.8649 H 28 H 30.4338 4.8020 12.6530 H 29 H 31.9953 4.9340 10.6322 H 30 H 31.7984 6.4585 11.5169 H 31 H 30.9406 6.2138 9.9873 H 32 H 31.3369 0.7327 17.1172 H 33 H 30.8184 1.5134 18.6328 H 34 H 31.5771 2.4954 17.3782 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 17 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 17 18 1 20 1 19 1 21 2 20 1 22 4 21 1 23 5 22 1 24 11 23 1 25 11 24 1 26 12 25 1 27 12 26 1 28 15 27 1 29 15 28 1 30 16 29 1 31 16 30 1 32 16 31 1 33 18 32 1 34 18 33 1 35 18 34 1 @PROPERTY_DATA Total_Score | 5.1608 Crash | -1.1295 Polar | 1.7487 FragIndex | 1 FragRMSD | 0.591 @MOLECULE BindingDB_18781 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.2456 2.0162 15.0671 C 2 C 27.9636 2.3879 13.7371 C 3 C 29.0152 2.5884 12.8153 C 4 C 30.3495 2.4231 13.2498 C 5 C 30.6296 2.0751 14.5799 C 6 C 29.5796 1.8575 15.4857 C 7 C 28.7762 2.9520 11.4657 C 8 C 28.0100 2.1203 10.6079 C 9 C 28.6502 3.4102 8.7223 C 10 C 29.4116 4.0848 10.8777 C 11 N 27.3003 1.0537 11.0302 N 12 N 28.6497 3.6132 7.3919 N 13 N 27.9780 2.3690 9.2711 N 14 N 29.3253 4.2555 9.5307 N 15 C 30.1187 5.1614 11.6305 C 16 C 31.3021 5.7820 10.8570 C 17 Br 30.0014 1.3519 17.2244 Br 18 H 27.4826 1.8685 15.7311 H 19 H 26.9913 2.5198 13.4527 H 20 H 31.1303 2.5514 12.6030 H 21 H 31.5985 1.9685 14.8849 H 22 H 26.8019 0.5287 10.3812 H 23 H 27.2411 0.8239 11.9684 H 24 H 29.1702 4.3472 7.0152 H 25 H 28.1719 3.0097 6.8004 H 26 H 29.3951 5.9516 11.8527 H 27 H 30.4963 4.8024 12.5890 H 28 H 32.0450 5.0166 10.6196 H 29 H 31.7778 6.5520 11.4721 H 30 H 30.9554 6.2485 9.9337 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 17 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 1 18 1 20 2 19 1 21 4 20 1 22 5 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @PROPERTY_DATA Total_Score | 3.1834 Crash | -2.5084 Polar | 1.7137 FragIndex | 1 FragRMSD | 0.691 @MOLECULE BindingDB_18782 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.2794 3.8375 14.7661 C 2 C 28.7275 3.9026 13.4736 C 3 C 28.9674 2.8729 12.5454 C 4 C 29.6093 1.7018 12.9945 C 5 C 30.1387 1.6370 14.2944 C 6 C 30.0837 2.7427 15.1811 C 7 C 28.7389 3.0524 11.1568 C 8 C 27.9672 2.1168 10.4187 C 9 C 28.5648 3.1674 8.3804 C 10 C 29.3922 4.0875 10.4199 C 11 N 27.2750 1.1052 10.9747 N 12 N 28.5370 3.2022 7.0396 N 13 N 27.9111 2.2032 9.0662 N 14 N 29.2699 4.0918 9.0657 N 15 C 30.2340 5.1830 10.9877 C 16 C 31.5256 4.7055 11.6902 C 17 C 30.9240 2.7444 16.4493 C 18 C 32.4350 2.5212 16.0845 C 19 C 30.8737 4.0930 17.2540 C 20 C 30.4413 1.5952 17.3926 C 21 H 29.1308 4.6444 15.3693 H 22 H 28.2188 4.7443 13.1894 H 23 H 29.7833 0.9244 12.3513 H 24 H 30.6502 0.7922 14.5519 H 25 H 26.7822 0.4989 10.4003 H 26 H 27.2457 0.9771 11.9361 H 27 H 29.0391 3.8781 6.5559 H 28 H 28.0488 2.5247 6.5465 H 29 H 30.5451 5.8638 10.1881 H 30 H 29.6388 5.7837 11.6780 H 31 H 31.3012 4.1663 12.6110 H 32 H 32.1408 5.5704 11.9491 H 33 H 32.1022 4.0525 11.0291 H 34 H 32.6024 1.5353 15.6479 H 35 H 33.0729 2.5914 16.9688 H 36 H 32.7706 3.2702 15.3641 H 37 H 31.2379 4.9221 16.6427 H 38 H 31.4974 4.0454 18.1500 H 39 H 29.8553 4.3262 17.5687 H 40 H 29.3801 1.7150 17.6151 H 41 H 30.9965 1.6008 18.3332 H 42 H 30.5786 0.6129 16.9384 H @BOND 1 1 2 1 2 1 6 2 3 2 3 2 4 3 4 1 5 3 7 1 6 4 5 2 7 5 6 1 8 6 17 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 17 18 1 20 17 19 1 21 17 20 1 22 1 21 1 23 2 22 1 24 4 23 1 25 5 24 1 26 11 25 1 27 11 26 1 28 12 27 1 29 12 28 1 30 15 29 1 31 15 30 1 32 16 31 1 33 16 32 1 34 16 33 1 35 18 34 1 36 18 35 1 37 18 36 1 38 19 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @PROPERTY_DATA Total_Score | 4.1787 Crash | -2.0528 Polar | 1.4427 FragIndex | 1 FragRMSD | 0.978 @MOLECULE BindingDB_18783 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.7168 3.2454 15.1812 C 2 C 28.4385 3.5355 13.8300 C 3 C 28.6603 2.5707 12.8246 C 4 C 29.1009 1.2839 13.1970 C 5 C 29.3634 0.9825 14.5424 C 6 C 29.2029 1.9655 15.5354 C 7 C 28.5732 2.8992 11.4478 C 8 C 27.8620 2.0668 10.5462 C 9 C 28.6409 3.3331 8.7022 C 10 C 29.3150 3.9845 10.8978 C 11 N 27.1282 1.0096 10.9411 N 12 N 28.7161 3.5365 7.3781 N 13 N 27.9188 2.3082 9.2121 N 14 N 29.3106 4.1485 9.5475 N 15 C 30.1246 4.9195 11.7341 C 16 C 31.2300 5.7256 11.0138 C 17 Cl 28.5103 4.4863 16.3195 Cl 18 Cl 29.6820 1.5716 17.1097 Cl 19 H 28.1101 4.4707 13.5707 H 20 H 29.2825 0.5714 12.4845 H 21 H 29.7162 0.0528 14.7840 H 22 H 26.6878 0.4616 10.2762 H 23 H 27.0376 0.7797 11.8795 H 24 H 29.2627 4.2603 7.0276 H 25 H 28.2514 2.9421 6.7676 H 26 H 29.4452 5.6421 12.1918 H 27 H 30.6050 4.3470 12.5342 H 28 H 31.9912 5.0503 10.6204 H 29 H 31.7066 6.4124 11.7165 H 30 H 30.8067 6.3063 10.1916 H @BOND 1 1 2 1 2 1 6 2 3 1 17 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 6 18 1 10 7 8 1 11 7 10 2 12 8 11 1 13 8 13 2 14 9 12 1 15 9 13 1 16 9 14 2 17 10 14 1 18 10 15 1 19 15 16 1 20 2 19 1 21 4 20 1 22 5 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @PROPERTY_DATA Total_Score | 3.5581 Crash | -1.6592 Polar | 1.7834 FragIndex | 1 FragRMSD | 0.539 @MOLECULE BindingDB_18784 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.2678 3.2209 15.2900 C 2 C 28.2809 3.5247 13.9142 C 3 C 28.5939 2.5406 12.9488 C 4 C 28.8463 1.2253 13.4037 C 5 C 28.7737 0.9021 14.7696 C 6 C 28.5036 1.9017 15.7177 C 7 C 28.6358 2.8581 11.5521 C 8 C 27.9310 2.0605 10.6062 C 9 C 28.6867 3.3978 8.8046 C 10 C 29.3900 3.9509 11.0213 C 11 N 27.1741 0.9927 10.9228 N 12 N 28.7302 3.6871 7.4930 N 13 N 27.9738 2.3526 9.2799 N 14 N 29.3732 4.1647 9.6781 N 15 C 30.2213 4.8872 11.8338 C 16 C 31.3579 5.6330 11.0829 C 17 Cl 27.9401 4.4318 16.4271 Cl 18 H 28.0494 4.4727 13.6141 H 19 H 29.0803 0.4880 12.7385 H 20 H 28.9158 -0.0613 15.0786 H 21 H 28.4604 1.6511 16.7080 H 22 H 26.7558 0.4792 10.2174 H 23 H 27.0378 0.7157 11.8395 H 24 H 29.2624 4.4427 7.1819 H 25 H 28.2506 3.1369 6.8511 H 26 H 29.5650 5.6395 12.2746 H 27 H 30.6864 4.3233 12.6435 H 28 H 32.0836 4.9245 10.6745 H 29 H 31.8845 6.2943 11.7774 H 30 H 30.9589 6.2393 10.2639 H @BOND 1 1 2 1 2 1 6 2 3 1 17 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 15 16 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @PROPERTY_DATA Total_Score | 5.5753 Crash | -0.6019 Polar | 2.1242 FragIndex | 1 FragRMSD | 0.544 @MOLECULE BindingDB_18785 27 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.3159 3.1560 15.2662 C 2 C 28.3098 3.5045 13.8990 C 3 C 28.6066 2.5371 12.9181 C 4 C 28.9198 1.2160 13.3200 C 5 C 28.9137 0.8635 14.6835 C 6 C 28.5992 1.8317 15.6549 C 7 C 28.6058 2.8721 11.5418 C 8 C 27.8685 2.1047 10.6082 C 9 C 28.7858 3.3479 8.8061 C 10 C 29.4048 3.9348 11.0309 C 11 N 27.0595 1.0848 10.9535 N 12 N 28.9354 3.5429 7.4862 N 13 N 27.9887 2.3602 9.2783 N 14 N 29.4607 4.1279 9.6876 N 15 C 30.1964 4.8525 11.8800 C 16 Cl 28.0011 4.3292 16.4454 Cl 17 H 28.0978 4.4668 13.6210 H 18 H 29.1316 0.4972 12.6223 H 19 H 29.1241 -0.0961 14.9647 H 20 H 28.5577 1.5605 16.6362 H 21 H 26.6234 0.5639 10.2599 H 22 H 26.9086 0.8484 11.8824 H 23 H 29.5517 4.2254 7.1708 H 24 H 28.4683 2.9789 6.8511 H 25 H 29.5378 5.3664 12.5814 H 26 H 30.7151 5.6097 11.2841 H 27 H 30.9447 4.2914 12.4426 H @BOND 1 1 2 1 2 1 6 2 3 1 16 1 4 2 3 2 5 3 4 1 6 3 7 1 7 4 5 2 8 5 6 1 9 7 8 1 10 7 10 2 11 8 11 1 12 8 13 2 13 9 12 1 14 9 13 1 15 9 14 2 16 10 14 1 17 10 15 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @PROPERTY_DATA Total_Score | 4.9562 Crash | -0.5431 Polar | 2.4295 FragIndex | 1 FragRMSD | 0.461 @MOLECULE BindingDB_18788 30 31 0 0 0 SMALL NO_CHARGES @ATOM 1 C 27.7846 2.4664 15.2448 C 2 C 27.6532 2.7559 13.8731 C 3 C 28.7381 2.5492 12.9865 C 4 C 29.9326 2.0026 13.5063 C 5 C 30.0630 1.7200 14.8765 C 6 C 28.9900 1.9580 15.7532 C 7 C 28.6612 2.8728 11.6018 C 8 C 27.9214 2.0657 10.6965 C 9 C 28.7211 3.3152 8.8482 C 10 C 29.4089 3.9529 11.0423 C 11 N 27.1622 1.0209 11.0730 N 12 N 28.7940 3.5205 7.5214 N 13 N 27.9810 2.2994 9.3593 N 14 N 29.4033 4.1188 9.6911 N 15 C 30.1216 4.9731 11.8606 C 16 C 31.1747 5.8486 11.1384 C 17 H 27.0079 2.6483 15.8862 H 18 H 26.7725 3.1438 13.5310 H 19 H 30.7286 1.8140 12.8884 H 20 H 30.9431 1.3477 15.2466 H 21 H 29.0887 1.7662 16.7567 H 22 H 26.7044 0.4970 10.3963 H 23 H 27.0670 0.7690 12.0065 H 24 H 29.3510 4.2407 7.1728 H 25 H 28.3214 2.9342 6.9114 H 26 H 29.3628 5.6350 12.2917 H 27 H 30.6437 4.4869 12.6853 H 28 H 31.9867 5.2214 10.7575 H 29 H 31.5971 6.5698 11.8378 H 30 H 30.7281 6.3893 10.3069 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 10 2 10 8 11 1 11 8 13 2 12 9 12 1 13 9 13 1 14 9 14 2 15 10 14 1 16 10 15 1 17 15 16 1 18 1 17 1 19 2 18 1 20 4 19 1 21 5 20 1 22 6 21 1 23 11 22 1 24 11 23 1 25 12 24 1 26 12 25 1 27 15 26 1 28 15 27 1 29 16 28 1 30 16 29 1 31 16 30 1 @PROPERTY_DATA Total_Score | 5.1187 Crash | -0.5251 Polar | 1.9184 FragIndex | 1 FragRMSD | 0.382 @MOLECULE BindingDB_18789 27 28 0 0 0 SMALL NO_CHARGES @ATOM 1 C 28.3230 3.2488 15.2833 C 2 C 28.3301 3.5359 13.9009 C 3 C 28.6270 2.5211 12.9609 C 4 C 28.8676 1.2084 13.4322 C 5 C 28.8295 0.9210 14.8085 C 6 C 28.5720 1.9446 15.7376 C 7 C 28.6588 2.8155 11.5660 C 8 C 27.8301 2.1071 10.6529 C 9 C 28.7053 3.3287 8.8229 C 10 C 29.5214 3.8055 11.0097 C 11 N 26.9606 1.1484 11.0199 N 12 N 28.7507 3.5796 7.5033 N 13 N 27.8761 2.3826 9.3219 N 14 N 29.5010 4.0212 9.6682 N 15 C 30.4936 4.6068 11.7836 C 16 H 28.1209 3.9917 15.9582 H 17 H 28.1103 4.4808 13.5907 H 18 H 29.0759 0.4509 12.7780 H 19 H 28.9901 -0.0363 15.1370 H 20 H 28.5641 1.7378 16.7423 H 21 H 26.4249 0.6973 10.3438 H 22 H 26.8671 0.8789 11.9464 H 23 H 29.3610 4.2537 7.1574 H 24 H 28.1893 3.0783 6.8920 H 25 H 29.9732 5.2216 12.5212 H 26 H 31.0725 5.2677 11.1319 H 27 H 31.1910 3.9476 12.2912 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 10 2 10 8 11 1 11 8 13 2 12 9 12 1 13 9 13 1 14 9 14 2 15 10 14 1 16 10 15 1 17 1 16 1 18 2 17 1 19 4 18 1 20 5 19 1 21 6 20 1 22 11 21 1 23 11 22 1 24 12 23 1 25 12 24 1 26 15 25 1 27 15 26 1 28 15 27 1 @PROPERTY_DATA Total_Score | 4.3085 Crash | -0.5135 Polar | 1.8341 FragIndex | 1 FragRMSD | 0.438 @MOLECULE BindingDB_18790 42 43 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.5922 1.2496 14.8909 C 2 C 29.4775 1.5305 13.5175 C 3 C 28.5266 2.4713 13.0568 C 4 C 27.6773 3.1079 13.9900 C 5 C 27.7995 2.8300 15.3643 C 6 C 28.7614 1.9076 15.8146 C 7 C 28.5195 2.8372 11.6856 C 8 C 27.9169 2.0026 10.7111 C 9 C 28.7743 3.3592 8.9672 C 10 C 29.2104 3.9958 11.2271 C 11 N 27.1842 0.9192 11.0289 N 12 N 28.9419 3.5904 7.6553 N 13 N 28.0663 2.2856 9.3919 N 14 N 29.3133 4.1971 9.8848 N 15 C 29.7724 5.0077 12.1701 C 16 C 30.6200 6.1909 11.6093 C 17 C 32.1088 6.2634 12.0763 C 18 C 33.1781 6.1011 10.9497 C 19 C 33.7226 4.6649 10.7376 C 20 C 32.6606 3.5422 10.8016 C 21 H 30.2932 0.5815 15.2191 H 22 H 30.1129 1.0675 12.8616 H 23 H 26.9873 3.7966 13.6793 H 24 H 27.2006 3.3107 16.0390 H 25 H 28.8633 1.7222 16.8138 H 26 H 26.7767 0.3911 10.3261 H 27 H 27.0187 0.6840 11.9551 H 28 H 29.4907 4.3357 7.3520 H 29 H 28.5498 2.9853 7.0042 H 30 H 28.9083 5.4423 12.6782 H 31 H 30.3535 4.4967 12.9394 H 32 H 30.5748 6.2120 10.5180 H 33 H 30.1368 7.1152 11.9469 H 34 H 32.2572 7.2509 12.5207 H 35 H 32.2900 5.5556 12.8884 H 36 H 32.7954 6.4813 10.0014 H 37 H 34.0403 6.7296 11.2048 H 38 H 34.2006 4.6227 9.7534 H 39 H 34.4968 4.4744 11.4840 H 40 H 33.1317 2.5847 10.5775 H 41 H 31.8800 3.7137 10.0563 H 42 H 32.2196 3.4839 11.8001 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 10 2 10 8 11 1 11 8 13 2 12 9 12 1 13 9 13 1 14 9 14 2 15 10 14 1 16 10 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 1 21 1 23 2 22 1 24 4 23 1 25 5 24 1 26 6 25 1 27 11 26 1 28 11 27 1 29 12 28 1 30 12 29 1 31 15 30 1 32 15 31 1 33 16 32 1 34 16 33 1 35 17 34 1 36 17 35 1 37 18 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 20 41 1 43 20 42 1 @PROPERTY_DATA Total_Score | 7.4975 Crash | -1.4087 Polar | 2.1330 FragIndex | 1 FragRMSD | 0.380 @MOLECULE BindingDB_18791 43 45 0 0 0 SMALL NO_CHARGES @ATOM 1 C 29.6076 1.2295 14.8388 C 2 C 29.5552 1.5280 13.4630 C 3 C 28.6533 2.5060 12.9759 C 4 C 27.7951 3.1612 13.8892 C 5 C 27.8517 2.8594 15.2638 C 6 C 28.7600 1.8959 15.7404 C 7 C 28.6057 2.8125 11.5952 C 8 C 27.9100 1.9685 10.6930 C 9 C 28.6617 3.2447 8.8480 C 10 C 29.2949 3.9298 11.0407 C 11 N 27.1743 0.9125 11.0763 N 12 N 28.7372 3.4424 7.5200 N 13 N 27.9670 2.2053 9.3588 N 14 N 29.2868 4.0918 9.6908 N 15 C 30.0249 4.9779 11.8046 C 16 C 31.5544 4.9922 11.5265 C 17 C 32.2510 6.3220 11.9573 C 18 C 33.3368 6.1607 12.9581 C 19 C 33.1473 6.5307 14.3110 C 20 C 34.2094 6.4586 15.2265 C 21 C 35.4762 6.0201 14.8028 C 22 C 35.6733 5.6300 13.4663 C 23 C 34.6068 5.6923 12.5507 C 24 H 30.2683 0.5298 15.1813 H 25 H 30.1860 1.0383 12.8204 H 26 H 27.1327 3.8692 13.5607 H 27 H 27.2375 3.3458 15.9175 H 28 H 28.8077 1.6878 16.7356 H 29 H 26.7305 0.3757 10.4020 H 30 H 27.0633 0.6802 12.0135 H 31 H 29.2530 4.1914 7.1777 H 32 H 28.2915 2.8385 6.9085 H 33 H 29.5880 5.9394 11.5165 H 34 H 29.8882 4.8731 12.8835 H 35 H 31.9968 4.1251 12.0317 H 36 H 31.7295 4.8566 10.4575 H 37 H 32.6733 6.8080 11.0707 H 38 H 31.5074 7.0285 12.3428 H 39 H 32.2358 6.8712 14.6358 H 40 H 34.0698 6.7444 16.2003 H 41 H 36.2563 5.9840 15.4644 H 42 H 36.5915 5.3064 13.1563 H 43 H 34.7671 5.4128 11.5791 H @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 2 5 3 7 1 6 4 5 1 7 5 6 2 8 7 8 1 9 7 10 2 10 8 11 1 11 8 13 2 12 9 12 1 13 9 13 1 14 9 14 2 15 10 14 1 16 10 15 1 17 15 16 1 18 16 17 1 19 17 18 1 20 18 19 2 21 18 23 1 22 19 20 1 23 20 21 2 24 21 22 1 25 22 23 2 26 1 24 1 27 2 25 1 28 4 26 1 29 5 27 1 30 6 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 12 32 1 35 15 33 1 36 15 34 1 37 16 35 1 38 16 36 1 39 17 37 1 40 17 38 1 41 19 39 1 42 20 40 1 43 21 41 1 44 22 42 1 45 23 43 1 @PROPERTY_DATA Total_Score | 6.4235 Crash | -1.2976 Polar | 1.8207 FragIndex | 1 FragRMSD | 0.456