44202706 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 40 41 8 8 7 7 7 7 6 6 6 6 6 6 6 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 2 -1 5 1 1 1 2 3 3 3 4 4 4 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 7 12 5 7 9 10 5 8 11 15 25 8 13 14 11 26 27 12 28 29 30 31 32 33 16 17 15 18 19 21 34 22 35 20 36 23 37 23 38 24 39 24 40 41 25 1 1 1 1 1 1 1 1 1 2 3 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 7 1 3 8 13 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 30 31 32 33 34 35 36 37 38 39 40 41 -0.0795 -3.9293 0.0544 -1.991 -3.0276 6.1086 0.0762 -1.1067 -0.5308 -0.6195 -1.9159 -0.1134 1.4154 -1.6113 -2.8288 1.518 2.5296 -1.0486 -3.5563 -1.7925 2.735 3.7466 -2.978 3.8493 5.096 -0.5673 0.1522 -1.71 -0.3572 -2.1442 -2.6954 0.8979 -0.7712 0.6811 2.4819 -0.1616 -4.4468 -1.447 2.8011 4.6067 -3.4602 1.3383 -0.0227 2.5415 0.7394 -0.233 -1.9124 1.1806 0.3317 2.6386 3.3665 2.0055 2.7491 0.494 -0.9167 -1.2694 -0.3947 0.7585 -1.7384 -2.4356 -2.9303 -1.0186 0.1345 -3.2592 -0.754 -1.3933 3.6858 2.141 3.2683 4.4254 1.8302 2.6447 3.0887 2.9478 -0.6081 1.4486 -1.5241 -2.7034 -3.6542 -1.7048 0.3515 -4.2128 1.9023 -1.9725 -0.1231 -0.9105 -1.1228 -0.8877 0.4707 0.0705 -1.4626 0.8746 -1.5995 2.1566 0.1692 0.4604 -0.2997 -0.9012 0.9655 1.4362 -0.1442 1.5935 -1.1751 0.6915 0.8465 -0.3789 -0.6597 -1.7864 -2.1633 0.8309 0.7958 -2.6555 -1.1725 2.4054 3.0072 -1.5591 1.8017 2.0155 -0.6936 2.3322 -2.0162 1.3204 1.0638 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A27AD200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 69.9441 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 46.114 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18342736274466929742 10948715 1 9150910359498552005 11582403 64 15964184897654865517 121448 382 18120935010567568908 12363563 72 18271813457611167646 12506688 2 18267871772728397482 12714826 92 17967822681739351131 12788726 201 18127686024398538395 13134695 92 17916021450591660993 13135754 10 17343539680729679232 13140716 1 18271822223628473224 13533116 47 17837782488757572883 13544653 18 18202282549915062148 13631057 29 18409737253457935766 13681431 1 18121229936981222952 14022347 108 16663166498679208163 14251740 79 18265052427568089966 14790565 3 18045490929454401069 14856354 85 12247096672855855836 14863182 85 16464186951086470435 16752209 62 18042951104284262992 16945 1 18113610175398077913 17357779 13 18343298184647550454 18927931 339 17703237187843542334 20600515 1 18336559264727218340 22907989 373 18263945288262818316 23175994 123 18342739654194345099 23419403 2 18126831918754870881 23526113 38 18270381901897993265 23557571 272 18261664991225377912 23559900 14 18334850637280767748 2748010 2 17755559870806770991 3027735 51 18196935478593016242 3380486 145 17986380294975189566 463206 1 18338237192702867914 4921388 177 18267032652552478508 59755656 520 17908427956997304572 81228 2 18269568147318980280 84936 31 17551794041871867873 9709674 26 18336540633417375254 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 482.83 7.6 3.83 1.78 10.28 0.87 0.22 -7.85 -3 -2.34 1.14 -0.73 0.73 1.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1081.191 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 252.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.56 10 0.27 11 0.26 12 0.28 13 -0.14 15 -0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.63 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.07 25 0.48 3 -0.81 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.11 40 0.15 41 0.15 5 0.72 6 -0.56 7 0.87 8 -0.33 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 acceptor 1 2 anion 1 3 cation 1 6 acceptor 5 1 3 7 10 12 rings 5 4 5 8 14 15 rings 6 13 16 17 21 22 24 rings 6 14 15 18 19 20 23 rings 6 3 4 7 8 9 11 rings 25 1 0 1 0 0 0 0 1 1