7936332 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 16 8 8 7 6 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 2 2 3 4 4 5 5 5 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 18 18 18 20 20 21 21 22 22 23 23 24 6 7 9 19 19 6 8 6 9 10 8 11 12 13 14 25 16 26 17 27 15 28 15 29 30 17 31 32 19 20 21 22 33 23 34 24 35 24 36 37 1 1 1 1 2 2 1 1 1 2 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 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 2.1586 -1.3762 -1.8127 1.6243 0.6071 1.4129 2.8396 2.441 -0.7592 1.2108 3.6671 2.8877 -1.5205 0.4495 -0.9162 4.0949 3.7115 -2.5354 -1.8798 -3.5879 -2.0715 -4.2039 -2.6876 -3.7538 2.274 3.9703 2.594 -2.5849 0.9198 -1.509 4.7359 4.0541 -3.9495 -1.2345 -5.0346 -2.3351 -4.233 0.4916 0.9532 0.7329 0.2623 2.2025 1.0048 -0.8532 -0.8075 2.142 3.4335 -1.875 -1.8216 3.3106 4.6021 4.5406 -2.8662 -2.8418 -0.9711 0.3127 -1.4208 -1.6732 -2.6257 -2.8782 -3.3545 3.5 -1.9004 -1.8122 3.2711 5.5599 5.4506 -3.6662 -3.6214 -0.8606 -1.3307 -2.9964 -3.4475 -4.2931 -1.5325 -0.6369 1.642 0.9804 -0.1033 -0.0812 -0.6954 0.6439 -0.3803 0.1566 -1.1884 1.5187 -0.3974 0.1396 -0.1374 -0.3017 1.0347 0.1387 0.4965 0.9091 -0.9546 0.5711 -1.2925 -0.5297 0.376 -2.2306 2.5646 -0.6129 0.3424 -0.1507 -0.6629 1.7096 1.7662 -1.5555 1.1646 -2.1476 -0.7924 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0079194C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.3211 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.52 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 17404863039193565925 10162869 55 12580090925172108664 107951 10 16815488045584808219 11069576 57 17554594468066007103 114674 6 17900262201801836147 12107183 9 18269573727473158275 12156800 1 14893456039940445702 12553582 1 18411139168546460518 12788726 201 18190475865033203618 13004483 165 18338511950323080657 13140716 1 18337950099723031560 13785724 45 18341068371188925255 138480 1 15024148115154576447 13911987 19 17464284955505939540 14251757 5 18123478176562094222 14787075 74 18190189056445596420 14844126 61 18119521038414081946 14863182 85 17758965109235615556 15042514 8 18193563259545539985 15230672 131 17113266538575941422 16719943 64 17258212969841311982 16728300 4 17321495718276602184 16752209 62 17903912262604547112 1813 80 18411703231191817003 19427546 62 16752123740959676677 20028762 73 18056193567392252605 20291156 8 18410858780207083491 20567600 347 17398666191232009587 20775438 99 17835757054978536933 21133410 230 16754990713166174371 21133410 58 18195221516882763671 21421861 104 18124323967450043057 21452121 199 18335977636424892576 21731516 1 18409169913145448622 2255824 54 17834679674805162997 22849339 104 17836383552919812406 23184049 29 18410005512123489692 23598288 3 17900849083423429808 23728640 28 17904759973142228800 238 59 17687194496359005227 238918 7 17694229863765522601 3091708 16 9353384334874065777 38695281 34 17257076598845769601 4017518 198 17042593224801784054 4409770 3 18049729520360158053 463206 1 18261680392709517994 5265222 85 17114389135652147166 7097593 13 18198351852017967459 86090 222 16736096005216807291 9981440 41 17256808893207357705 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 481.04 7.09 6.3 1.3 1.62 6.52 -0.03 -10.9 -0.24 0.2 0.23 -0.35 -0.69 -0.68 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1064.406 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 258 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 42 15 52 43 19 59 58 56 46 11 40 44 51 18 37 34 9 7 21 27 30 38 12 29 57 54 45 17 48 39 20 13 23 10 49 32 41 24 33 4 36 28 31 16 50 26 55 53 22 8 14 25 2 35 6 47 3 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 37 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.63 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 5 0.05 6 0.33 7 0.04 8 0.23 9 0.08 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 5 1 4 6 7 8 rings 6 18 20 21 22 23 24 rings 6 5 9 10 13 14 15 rings 6 7 8 11 12 16 17 rings 24 0 0 0 0 0 0 0 1 1