2907 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 17 17 15 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 3 3 4 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 13 14 4 5 6 7 10 11 12 8 19 9 15 16 10 17 18 20 21 13 22 23 14 24 25 26 27 28 29 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 4 5 6 7 3 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 3.2423 3.0499 -0.8722 -1.799 -0.4506 0.3915 -1.829 -2.5648 -3.3865 -2.5107 1.2589 1.2035 2.1951 2.0716 -1.867 -3.237 -4.124 -3.9382 -1.4107 -3.1333 -1.7954 0.6466 1.8009 0.5273 1.775 1.6632 2.8912 1.4683 2.809 2.7414 -3.109 0.4645 -0.8388 1.1309 -0.0904 1.4085 0.7183 -0.4345 -1.4543 0.9219 -1.1597 1.4935 -1.7924 0.3475 1.4308 -0.0277 -0.9319 2.2574 -2.2474 -1.9201 1.732 0.5461 -1.9404 -0.8455 1.9785 0.7623 -2.2161 -1.1121 -0.4539 -0.0006 0.7312 1.0568 2.0186 -0.1919 -0.2565 -1.3177 -0.7388 -0.0133 -0.7905 0.3851 0.2629 -0.6915 -2.0764 -1.8074 -0.0354 -1.544 -0.6338 0.4115 -0.699 -1.2031 -1.664 0.7563 1.2646 1.0829 0.6764 -1.5007 -1.1193 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000B5B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 6.195 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 5.074 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 13380536 127 16558756697646600689 16945 1 18267592488285370849 17834072 14 18265599997285958866 20344682 6 18049149257783833277 20653085 51 18041843896497261013 20671657 53 18267018349942371030 21501502 16 18343303643656595513 21524375 3 18045780354336097624 21947302 44 18186791495957398044 22802520 49 18260269629375673615 228727 97 17631465607829591896 23114952 82 18333729104754382892 23402539 116 17171506999177174027 23419403 2 17264638644674247968 23532345 88 18341035367973972791 23557571 272 17313958548792622059 23559900 14 18339627959089286002 2748010 2 18041005050407841135 7364860 26 18411416211411833534 81228 2 17477494101596629506 81539 233 18262232352167864396 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 274 5.41 3.04 1.22 0.69 0.94 0.35 0.39 -1.45 -4.39 -0.27 0.5 -0.32 0.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 494.689 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.6 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 15 51 30 14 22 59 66 21 9 62 64 45 49 42 46 6 61 41 17 3 60 37 32 38 58 36 28 4 56 31 63 29 5 40 44 20 24 10 33 48 35 26 65 55 2 13 39 18 8 7 11 43 53 50 12 16 23 19 27 47 25 54 57 52 34 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 14 1 -0.29 10 0.28 11 0.27 12 0.27 13 0.29 14 0.29 19 0.36 2 -0.29 3 1.51 4 -0.55 5 -0.7 6 -0.81 7 -0.9 8 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 1 6 3 4 7 8 9 10 rings 14 1 0 1 0 0 0 0 1 2