68941120 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 18 19 19 20 21 21 21 4 21 10 13 11 30 14 18 36 10 15 17 16 17 15 20 32 19 20 11 22 12 23 13 24 25 14 26 27 28 16 18 29 19 31 33 34 35 37 38 39 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 10 2 6 11 22 1 1 11 3 10 12 23 1 1 13 2 12 14 26 1 1 18 5 16 19 31 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 5.781 1.8855 0.9979 4.5651 -4.0144 -0.3924 -1.2133 -2.3577 -4.7436 0.6356 0.926 2.2826 2.9392 4.0285 -1.7407 -2.2313 -0.1228 -3.6482 -4.6151 -3.7185 4.7565 0.2597 0.1678 2.8693 2.1522 3.3357 3.5989 4.8175 0.877 0.1217 -3.7808 -1.8008 -5.6164 -4.3571 -3.9209 -3.432 5.3805 3.9742 4.2959 1.5602 -0.4218 -3.4256 0.4472 2.2344 -0.0614 1.7768 -1.0757 -0.5633 -1.0764 -2.1352 -1.7421 -1.0947 -0.1039 -0.0929 1.0482 1.0824 1.4843 0.3063 -1.1379 2.9911 -1.4973 -2.1889 -2.5826 -1.0063 -1.8565 0.6945 -0.6118 1.3586 -3.6187 2.1447 -1.7977 0.7134 -0.3014 -1.8429 3.0123 3.8886 3.1234 2.8727 0.5617 0.686 -0.0777 0.8115 0.6659 -0.0614 -1.0125 0.8222 0.5286 0.3848 -0.6814 -1.225 -0.0178 -0.3808 0.1422 -0.4455 -0.7643 -0.4899 -0.6491 1.0472 0.1553 1.3224 -1.4691 -1.6071 -2.0274 0.6651 -0.9969 -0.949 -1.0703 0.2975 -1.3558 1.2722 -0.8358 -1.5257 1.8712 0.7076 0.1379 0.9074 -0.8283 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041BF54000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.1089 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.861 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 17976517714698458706 10366900 7 18202271507839007105 11132069 177 18040721333320870221 12403259 415 18412835676992432318 13214271 11 18335136492649464279 13583140 156 17241861312433281644 14341114 328 17458344173995658520 14787075 74 18201997789040677547 15375358 24 18334295336237066507 17349148 13 14490480759162723824 17834072 32 18412541050868176164 17980427 23 17603590758956104918 204376 136 18343581871659278806 20645477 70 17844524401183297591 21452121 103 18410854344122558002 23227448 37 18196652015699984284 23402539 116 18113613512529943443 23557571 272 18189352220005316526 23559900 14 18120652431441859038 296302 2 18341612577593037959 34797466 226 17846786199896956629 34934 24 18261105241238850335 474 4 18413385419726382464 474229 33 18410290354323035294 5104073 3 18261959535512946115 633830 44 18201436931137009614 6442390 28 18411139143198701806 7808743 9 18122621915267032040 9709674 26 18192435160689873111 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 392.62 11.18 2.86 1 5.47 0.33 0.05 -6.94 -2.24 1.93 0.24 -0.16 0.08 1.18 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 812.01 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 34 25 28 3 46 23 49 6 8 36 9 2 27 26 31 22 13 47 44 21 32 24 41 38 42 15 35 30 19 14 12 37 16 33 10 40 7 17 45 5 18 29 48 20 11 4 39 43 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.22 10 0.54 11 0.28 13 0.28 14 0.28 15 -0.07 16 0.05 17 0.04 18 0.46 19 0.25 2 -0.56 20 0.44 21 0.23 29 0.15 3 -0.68 30 0.4 32 0.4 35 0.06 36 0.4 4 -0.29 5 -0.68 6 0.05 7 -0.57 8 -0.53 9 -0.7 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 8 donor 3 6 7 17 cation 3 8 9 20 cation 5 2 10 11 12 13 rings 5 6 7 15 16 17 rings 7 8 9 15 16 18 19 20 rings 21 4 4 0 0 0 0 0 1 2