@MOLECULE BindingDB_10870 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -3.4257 7.6125 13.1925 C 2 C -3.1224 7.4315 14.5577 C 3 C -2.2106 8.2850 15.2069 C 4 C -1.5826 9.3246 14.4947 C 5 C -1.8729 9.5025 13.1287 C 6 C -2.7881 8.6513 12.4815 C 7 N -0.7125 10.1413 15.1141 N 8 O -6.0086 6.6829 12.9762 O 9 O -4.7087 6.8903 10.8635 O 10 S -4.5355 6.5270 12.4011 S 11 N -4.0001 4.9288 12.4541 N 12 C -4.3601 3.9808 13.3437 C 13 C -5.0867 2.4666 14.9366 C 14 S -5.5848 4.0513 14.5669 S 15 N -3.7156 2.8086 13.3488 N 16 N -4.1270 2.0149 14.2301 N 17 S -5.7721 1.5623 16.2068 S 18 O -6.0456 0.0960 15.6583 O 19 O -4.7555 1.3815 17.4145 O 20 N -7.2570 2.1248 16.7519 N 21 H -3.5631 6.6791 15.0926 H 22 H -2.0074 8.1420 16.2004 H 23 H -1.4224 10.2529 12.5994 H 24 H -2.9800 8.7974 11.4881 H 25 H -0.2797 10.8566 14.6219 H 26 H -0.5193 10.0193 16.0567 H 27 H -3.2976 4.6920 11.8287 H 28 H -8.0103 1.5127 16.8198 H 29 H -7.3576 3.0518 17.0244 H @BOND 1 1 2 2 2 1 6 1 3 1 10 1 4 2 3 1 5 3 4 2 6 4 5 1 7 4 7 1 8 5 6 2 9 8 10 2 10 9 10 2 11 10 11 1 12 11 12 1 13 12 14 1 14 12 15 2 15 13 14 1 16 13 16 2 17 13 17 1 18 15 16 1 19 17 18 2 20 17 19 2 21 17 20 am 22 2 21 1 23 3 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 7 26 1 28 11 27 1 29 20 28 1 30 20 29 1 @PROPERTY_DATA Total_Score | 4.8620 Crash | -0.5100 Polar | 3.3980 FragIndex | 1 FragRMSD | 1.168 @MOLECULE BindingDB_11616 34 35 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.0188 4.1816 13.5059 C 2 C -5.5301 2.6420 15.1523 C 3 S -4.8349 2.4649 13.6066 S 4 N -5.5785 4.6997 14.6060 N 5 N -5.8446 3.8369 15.4729 N 6 N -7.2173 1.5102 17.0766 N 7 S -5.7623 1.3576 16.2520 S 8 O -5.7296 -0.0622 15.5409 O 9 O -4.5930 1.4202 17.3266 O 10 N -4.5959 4.8813 12.4349 N 11 S -4.7202 6.5572 12.2574 S 12 O -4.7157 6.7910 10.6836 O 13 O -6.1714 7.0612 12.6659 O 14 C -3.4880 7.5410 13.0110 C 15 C -1.7718 9.2828 12.8933 C 16 C -1.4898 9.1412 14.2732 C 17 C -2.2461 8.2001 15.0116 C 18 C -3.2252 7.4072 14.3873 C 19 C -2.7564 8.4960 12.2691 C 20 N -0.5476 9.8606 14.9733 N 21 C 0.4436 10.6487 14.5720 C 22 C 1.2913 11.2332 15.5879 C 23 O 0.7043 10.8643 13.3941 O 24 F -2.0485 8.0322 16.2943 F 25 H -7.3650 0.9967 17.8889 H 26 H -7.8148 2.2453 16.8590 H 27 H -4.1858 4.3908 11.7046 H 28 H -1.2805 9.9703 12.3205 H 29 H -3.7577 6.7312 14.9422 H 30 H -2.9372 8.6294 11.2737 H 31 H -0.5991 9.7505 15.9356 H 32 H 0.6845 11.8189 16.2827 H 33 H 2.0504 11.8914 15.1543 H 34 H 1.8005 10.4404 16.1401 H @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 5 2 6 2 7 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 2 13 11 13 2 14 11 14 1 15 14 18 1 16 14 19 2 17 15 16 2 18 15 19 1 19 16 17 1 20 16 20 1 21 17 18 2 22 17 24 1 23 20 21 am 24 21 22 1 25 21 23 2 26 6 25 1 27 6 26 1 28 10 27 1 29 15 28 1 30 18 29 1 31 19 30 1 32 20 31 1 33 22 32 1 34 22 33 1 35 22 34 1 @PROPERTY_DATA Total_Score | 4.6737 Crash | -0.4975 Polar | 2.9131 FragIndex | 1 FragRMSD | 1.131 @MOLECULE BindingDB_11621 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3526 3.9518 13.3032 C 2 C -5.0890 2.4776 14.9276 C 3 S -5.5571 4.0695 14.5425 S 4 N -3.7367 2.7643 13.3133 N 5 N -4.1531 1.9926 14.2102 N 6 N -7.2308 2.2016 16.7840 N 7 S -5.7692 1.5988 16.2187 S 8 O -6.0875 0.1384 15.6789 O 9 O -4.7293 1.4044 17.4046 O 10 N -3.9833 4.8757 12.3932 N 11 S -4.5031 6.4762 12.2954 S 12 O -4.5716 6.7876 10.7378 O 13 O -6.0041 6.6604 12.7859 O 14 C -3.4187 7.5721 13.1081 C 15 C -1.8051 9.4096 13.0561 C 16 C -1.6132 9.2947 14.4476 C 17 C -2.3266 8.3140 15.1695 C 18 C -3.2202 7.4551 14.5002 C 19 C -2.7026 8.5545 12.3904 C 20 N -0.7528 10.1213 15.0705 N 21 F -2.1702 8.1880 16.4599 F 22 H -7.9959 1.6087 16.8765 H 23 H -7.3317 3.1549 16.9506 H 24 H -3.2969 4.6100 11.7617 H 25 H -1.2935 10.1157 12.5207 H 26 H -3.7265 6.7447 15.0353 H 27 H -2.8223 8.6549 11.3802 H 28 H -0.6165 10.0515 16.0287 H 29 H -0.2685 10.7920 14.5633 H @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 5 2 6 2 7 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 2 13 11 13 2 14 11 14 1 15 14 18 1 16 14 19 2 17 15 16 2 18 15 19 1 19 16 17 1 20 16 20 1 21 17 18 2 22 17 21 1 23 6 22 1 24 6 23 1 25 10 24 1 26 15 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 20 29 1 @PROPERTY_DATA Total_Score | 4.8659 Crash | -0.5432 Polar | 3.4013 FragIndex | 1 FragRMSD | 1.145 @MOLECULE BindingDB_11622 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.1158 4.1996 13.5127 C 2 C -5.5776 2.6583 15.1637 C 3 S -4.9255 2.4857 13.6000 S 4 N -5.6575 4.7164 14.6246 N 5 N -5.8881 3.8505 15.4953 N 6 N -7.1278 1.5609 17.1965 N 7 S -5.7423 1.3706 16.2677 S 8 O -5.8270 -0.0251 15.5122 O 9 O -4.4807 1.3879 17.2360 O 10 N -4.7098 4.9034 12.4383 N 11 S -4.7865 6.5840 12.2980 S 12 O -4.7589 6.8463 10.7302 O 13 O -6.2279 7.1153 12.7144 O 14 C -3.5273 7.4986 13.0869 C 15 C -2.2166 7.9975 15.0909 C 16 C -1.4989 8.9921 14.3949 C 17 C -1.7999 9.2452 13.0343 C 18 C -2.8132 8.4982 12.3943 C 19 C -3.2226 7.2544 14.4434 C 20 N -0.5425 9.6784 15.0435 N 21 Cl -0.9732 10.4283 12.1418 Cl 22 H -7.3189 0.9347 17.9145 H 23 H -7.8047 2.2033 16.9270 H 24 H -4.3204 4.4086 11.6968 H 25 H -2.0060 7.8076 16.0746 H 26 H -3.0301 8.6930 11.4116 H 27 H -3.7317 6.5394 14.9681 H 28 H -0.0339 10.3636 14.5846 H 29 H -0.3568 9.4871 15.9747 H @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 5 2 6 2 7 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 2 13 11 13 2 14 11 14 1 15 14 18 1 16 14 19 2 17 15 16 2 18 15 19 1 19 16 17 1 20 16 20 1 21 17 18 2 22 17 21 1 23 6 22 1 24 6 23 1 25 10 24 1 26 15 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 20 29 1 @PROPERTY_DATA Total_Score | 4.8340 Crash | -0.4335 Polar | 2.9742 FragIndex | 1 FragRMSD | 1.148 @MOLECULE BindingDB_11625 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3775 3.9786 13.3279 C 2 C -5.1092 2.4791 14.9334 C 3 S -5.5713 4.0798 14.5805 S 4 N -3.7661 2.7881 13.3134 N 5 N -4.1802 2.0019 14.1996 N 6 N -7.2772 2.1699 16.7372 N 7 S -5.7945 1.5816 16.2093 S 8 O -6.0791 0.1170 15.6606 O 9 O -4.7752 1.4221 17.4189 O 10 N -4.0152 4.9158 12.4287 N 11 S -4.5419 6.5158 12.3550 S 12 O -4.6927 6.8302 10.8039 O 13 O -6.0187 6.6987 12.9145 O 14 C -3.4311 7.6214 13.1187 C 15 C -1.8256 9.4703 12.9913 C 16 C -1.5851 9.3637 14.3814 C 17 C -2.2739 8.3858 15.1324 C 18 C -3.1870 7.5192 14.5027 C 19 C -2.7461 8.6021 12.3693 C 20 N -0.7089 10.1792 15.0010 N 21 F -2.0779 8.2662 16.4191 F 22 Cl -1.0268 10.6192 12.0327 Cl 23 H -8.0144 1.5551 16.9016 H 24 H -7.4175 3.1304 16.8147 H 25 H -3.3333 4.6593 11.7874 H 26 H -3.6730 6.8116 15.0622 H 27 H -2.9112 8.6847 11.3644 H 28 H -0.5517 10.0921 15.9541 H 29 H -0.2295 10.8548 14.4975 H @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 5 2 6 2 7 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 2 13 11 13 2 14 11 14 1 15 14 18 1 16 14 19 2 17 15 16 2 18 15 19 1 19 15 22 1 20 16 17 1 21 16 20 1 22 17 18 2 23 17 21 1 24 6 23 1 25 6 24 1 26 10 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 20 29 1 @PROPERTY_DATA Total_Score | 4.8336 Crash | -0.5691 Polar | 3.3757 FragIndex | 1 FragRMSD | 1.120 @MOLECULE BindingDB_11626 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3679 3.9603 13.2904 C 2 C -5.1027 2.4866 14.9164 C 3 S -5.5762 4.0762 14.5272 S 4 N -3.7470 2.7751 13.3044 N 5 N -4.1625 2.0035 14.2019 N 6 N -7.2593 2.1975 16.7528 N 7 S -5.7843 1.6079 16.2069 S 8 O -6.0812 0.1407 15.6722 O 9 O -4.7539 1.4334 17.4042 O 10 N -4.0015 4.8830 12.3780 N 11 S -4.5274 6.4814 12.2750 S 12 O -4.5877 6.7913 10.7174 O 13 O -6.0314 6.6633 12.7566 O 14 C -3.4497 7.5789 13.0942 C 15 C -1.8439 9.4281 13.0500 C 16 C -1.6471 9.2991 14.4425 C 17 C -2.3557 8.3083 15.1565 C 18 C -3.2464 7.4505 14.4834 C 19 C -2.7418 8.5717 12.3844 C 20 N -0.7909 10.1111 15.0911 N 21 F -2.1978 8.1684 16.4456 F 22 Br -0.9382 10.7146 12.0502 Br 23 H -8.0162 1.5971 16.8463 H 24 H -7.3780 3.1513 16.8961 H 25 H -3.3111 4.6185 11.7495 H 26 H -3.7466 6.7318 15.0133 H 27 H -2.8692 8.6759 11.3761 H 28 H -0.6622 10.0170 16.0483 H 29 H -0.3013 10.7936 14.6064 H @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 5 2 6 2 7 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 2 13 11 13 2 14 11 14 1 15 14 18 1 16 14 19 2 17 15 16 2 18 15 19 1 19 15 22 1 20 16 17 1 21 16 20 1 22 17 18 2 23 17 21 1 24 6 23 1 25 6 24 1 26 10 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 20 29 1 @PROPERTY_DATA Total_Score | 4.7834 Crash | -0.5561 Polar | 3.3880 FragIndex | 1 FragRMSD | 1.146 @MOLECULE BindingDB_11627 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.9911 4.2878 13.5540 C 2 C -5.5331 2.7581 15.1974 C 3 S -4.7057 2.5908 13.7116 S 4 N -5.6563 4.7999 14.5979 N 5 N -5.9330 3.9425 15.4657 N 6 N -7.1732 1.6271 17.1733 N 7 S -5.7777 1.4541 16.2600 S 8 O -5.8818 0.0906 15.4532 O 9 O -4.5369 1.3913 17.2466 O 10 N -4.5479 4.9673 12.4768 N 11 S -4.7204 6.6283 12.2491 S 12 O -4.7381 6.8473 10.6732 O 13 O -6.1695 7.0952 12.7084 O 14 C -3.4790 7.5834 13.0128 C 15 C -1.7002 9.2643 12.8960 C 16 C -1.4551 9.1105 14.2776 C 17 C -2.2320 8.1992 15.0255 C 18 C -3.2356 7.4428 14.3933 C 19 C -2.7074 8.5044 12.2722 C 20 N -0.4941 9.8291 14.8883 N 21 F -2.0338 8.0417 16.3085 F 22 I -0.6112 10.5754 11.7477 I 23 H -7.3444 1.0244 17.9195 H 24 H -7.7948 2.3531 16.9867 H 25 H -4.0677 4.4677 11.7929 H 26 H -3.7866 6.7845 14.9483 H 27 H -2.8675 8.6259 11.2691 H 28 H -0.3322 9.7156 15.8393 H 29 H 0.0438 10.4562 14.3827 H @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 5 2 6 2 7 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 2 13 11 13 2 14 11 14 1 15 14 18 1 16 14 19 2 17 15 16 2 18 15 19 1 19 15 22 1 20 16 17 1 21 16 20 1 22 17 18 2 23 17 21 1 24 6 23 1 25 6 24 1 26 10 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 20 29 1 @PROPERTY_DATA Total_Score | 4.5994 Crash | -0.5503 Polar | 3.0076 FragIndex | 1 FragRMSD | 1.159 @MOLECULE BindingDB_11628 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.4217 4.0066 13.3023 C 2 C -5.0983 2.5082 14.9333 C 3 S -5.6287 4.0795 14.5434 S 4 N -3.7544 2.8473 13.3212 N 5 N -4.1396 2.0618 14.2205 N 6 N -7.2295 2.1525 16.7914 N 7 S -5.7538 1.5957 16.2144 S 8 O -6.0400 0.1351 15.6547 O 9 O -4.7064 1.4080 17.3951 O 10 N -4.0949 4.9327 12.3777 N 11 S -4.6861 6.5060 12.2348 S 12 O -4.9750 6.7010 10.6838 O 13 O -6.1046 6.7052 12.9237 O 14 C -3.5399 7.6839 12.8150 C 15 C -2.0902 8.5002 14.6078 C 16 C -1.6016 9.5245 13.7637 C 17 C -2.0890 9.6231 12.4393 C 18 C -3.0532 8.7062 11.9740 C 19 C -3.0523 7.5876 14.1330 C 20 N -0.6787 10.3967 14.2187 N 21 Cl -1.5344 8.3231 16.1970 Cl 22 Cl -1.5373 10.8211 11.3712 Cl 23 H -7.9638 1.5313 16.9234 H 24 H -7.3511 3.0996 16.9832 H 25 H -3.3986 4.6832 11.7502 H 26 H -3.3934 8.7825 11.0127 H 27 H -3.3923 6.8445 14.7498 H 28 H -0.3435 11.0995 13.6401 H 29 H -0.3461 10.3272 15.1278 H @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 5 2 6 2 7 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 2 13 11 13 2 14 11 14 1 15 14 18 1 16 14 19 2 17 15 16 2 18 15 19 1 19 15 21 1 20 16 17 1 21 16 20 1 22 17 18 2 23 17 22 1 24 6 23 1 25 6 24 1 26 10 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 20 29 1 @PROPERTY_DATA Total_Score | 3.9648 Crash | -1.0891 Polar | 3.3918 FragIndex | 1 FragRMSD | 1.194 @MOLECULE BindingDB_11631 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -4.3909 3.9987 13.2983 C 2 C -5.0875 2.5205 14.9390 C 3 S -5.6684 4.0512 14.4679 S 4 N -3.6730 2.8732 13.3919 N 5 N -4.0706 2.0981 14.2950 N 6 N -7.2484 2.1888 16.7730 N 7 S -5.7693 1.6214 16.2154 S 8 O -6.0585 0.1604 15.6591 O 9 O -4.7405 1.4273 17.4116 O 10 N -4.0535 4.9113 12.3642 N 11 S -4.6964 6.4549 12.1389 S 12 O -4.9691 6.5814 10.5778 O 13 O -6.1219 6.6632 12.8097 O 14 C -3.5971 7.6928 12.6814 C 15 C -2.3606 9.7707 12.2937 C 16 C -1.7257 9.6360 13.5477 C 17 C -2.0329 8.5259 14.3635 C 18 C -2.9659 7.5640 13.9344 C 19 C -3.2904 8.8030 11.8673 C 20 N -0.8369 10.5575 13.9646 N 21 Br -1.1969 8.2756 16.0049 Br 22 Br -2.0048 11.2133 11.1677 Br 23 H -8.0125 1.5877 16.8116 H 24 H -7.3645 3.1370 16.9634 H 25 H -3.3110 4.6749 11.7858 H 26 H -3.1687 6.7612 14.5349 H 27 H -3.7379 8.9129 10.9551 H 28 H -0.4057 10.4654 14.8286 H 29 H -0.6260 11.3210 13.4044 H @BOND 1 1 3 1 2 1 4 2 3 1 10 1 4 2 3 1 5 2 5 2 6 2 7 1 7 4 5 1 8 6 7 am 9 7 8 2 10 7 9 2 11 10 11 1 12 11 12 2 13 11 13 2 14 11 14 1 15 14 18 1 16 14 19 2 17 15 16 2 18 15 19 1 19 15 22 1 20 16 17 1 21 16 20 1 22 17 18 2 23 17 21 1 24 6 23 1 25 6 24 1 26 10 25 1 27 18 26 1 28 19 27 1 29 20 28 1 30 20 29 1 @PROPERTY_DATA Total_Score | 3.8438 Crash | -1.2699 Polar | 3.3947 FragIndex | 1 FragRMSD | 1.249 @MOLECULE BindingDB_50144828 27 28 0 0 0 SMALL NO_CHARGES @ATOM 1 S -4.5248 6.5111 12.3508 S 2 C -5.0908 2.4716 14.9539 C 3 C -3.4336 7.6562 13.1035 C 4 S -5.7857 1.5736 16.2237 S 5 S -5.6515 4.0142 14.5011 S 6 C -4.3395 3.9835 13.3687 C 7 N -3.9472 4.9329 12.4945 N 8 N -4.0674 2.0528 14.3188 N 9 N -3.6412 2.8453 13.4437 N 10 C -2.7610 8.6501 12.3480 C 11 C -3.1787 7.5648 14.4947 C 12 C -2.2760 8.4513 15.1161 C 13 C -1.8623 9.5373 12.9767 C 14 C -1.6216 9.4370 14.3580 C 15 O -4.7153 6.7376 10.7898 O 16 O -5.9954 6.6789 12.9299 O 17 O -6.0495 0.1096 15.6666 O 18 O -4.7703 1.3939 17.4335 O 19 N -7.2753 2.1310 16.7601 N 20 F -2.9445 8.7732 11.0605 F 21 F -3.7705 6.6651 15.2372 F 22 F -1.2407 10.4584 12.2885 F 23 F -2.0320 8.3654 16.3960 F 24 H -3.1916 4.7071 11.9293 H 25 H -0.9683 10.0807 14.8123 H 26 H -8.0295 1.5223 16.8040 H 27 H -7.4041 3.0772 16.9382 H @BOND 1 1 3 1 2 1 7 1 3 1 15 2 4 1 16 2 5 2 4 1 6 2 5 1 7 2 8 2 8 3 10 2 9 3 11 1 10 4 17 2 11 4 18 2 12 4 19 am 13 5 6 1 14 6 7 1 15 6 9 2 16 8 9 1 17 10 13 1 18 10 20 1 19 11 12 2 20 11 21 1 21 12 14 1 22 12 23 1 23 13 14 2 24 13 22 1 25 7 24 1 26 14 25 1 27 19 26 1 28 19 27 1 @PROPERTY_DATA Total_Score | 4.4735 Crash | -0.5634 Polar | 3.4066 FragIndex | 1 FragRMSD | 1.149 @MOLECULE BindingDB_50155539 29 30 0 0 0 SMALL NO_CHARGES @ATOM 1 C -5.1373 2.3931 14.7855 C 2 S -4.6933 6.4991 12.4083 S 3 S -5.6121 1.4982 16.1573 S 4 S -5.4582 4.0733 14.6071 S 5 C -4.5973 3.8962 13.1213 C 6 N -4.3363 4.8687 12.2256 N 7 N -4.4890 1.8429 13.8295 N 8 N -4.1871 2.6390 12.9094 N 9 C -0.0613 10.7323 15.1150 C 10 C -3.5118 7.4523 13.2651 C 11 O -4.9569 7.0872 10.9449 O 12 O -6.1268 6.6327 13.0797 O 13 O -6.2328 0.0851 15.7755 O 14 O -4.3153 1.2226 17.0284 O 15 N -0.8093 9.8002 15.4666 N 16 S 0.9074 11.9603 14.6508 S 17 N -6.6662 2.3475 17.1529 N 18 C -3.3323 7.2780 14.6534 C 19 C -2.7344 8.4205 12.5993 C 20 C -1.6485 9.0584 14.7048 C 21 C -2.4121 8.0731 15.3634 C 22 C -1.8145 9.2158 13.3077 C 23 H -3.8861 4.5977 11.4100 H 24 H -6.3969 2.5372 18.0673 H 25 H -7.3321 2.9166 16.7363 H 26 H -3.8806 6.5843 15.1655 H 27 H -2.8368 8.5662 11.5932 H 28 H -2.3128 7.9377 16.3734 H 29 H -1.2719 9.9166 12.7985 H @BOND 1 1 3 1 2 1 4 1 3 1 7 2 4 2 6 1 5 2 10 1 6 2 11 2 7 2 12 2 8 3 13 2 9 3 14 2 10 3 17 am 11 4 5 1 12 5 6 1 13 5 8 2 14 7 8 1 15 9 15 2 16 9 16 2 17 10 18 2 18 10 19 1 19 15 20 1 20 18 21 1 21 19 22 2 22 20 21 2 23 20 22 1 24 6 23 1 25 17 24 1 26 17 25 1 27 18 26 1 28 19 27 1 29 21 28 1 30 22 29 1 @PROPERTY_DATA Total_Score | 4.3938 Crash | -0.6716 Polar | 3.2509 FragIndex | 1 FragRMSD | 1.274