5281677 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 8 8 8 8 8 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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 8 8 9 9 10 11 12 12 14 15 15 16 17 18 18 19 19 20 21 21 23 23 23 24 24 24 25 25 25 9 10 11 23 16 24 14 31 13 20 25 22 38 10 13 14 11 12 15 13 18 19 17 16 26 17 27 20 28 21 29 22 22 30 32 33 34 35 36 37 39 40 41 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 38 39 40 41 -0.5275 0.9036 -4.9456 -4.2917 -1.8253 4.623 5.7092 -2.3719 0.355 -1.8646 -0.0037 1.7578 -1.439 -3.7451 -2.7286 -4.1003 -4.6073 2.541 2.3035 3.8687 3.6312 4.4138 1.354 -4.3614 5.3509 -2.2763 -5.6774 2.1214 1.7057 4.0499 -3.6026 0.5265 1.8647 2.0707 -3.6877 -5.1777 -3.8746 6.0905 6.0447 4.6636 5.9267 -0.8054 2.581 -2.4598 2.2358 3.0572 -0.9164 -1.4046 0.7675 0.2532 -0.53 1.55 -0.1809 1.896 0.9883 -1.617 -1.4008 -0.1007 -0.3469 -0.4264 -0.7579 -0.8375 -1.0032 2.9983 -3.7613 0.2215 -2.6033 0.0621 -0.17 -0.3021 -1.027 2.91 3.3898 2.2046 3.8124 -3.9047 -4.4822 -3.9793 -1.5068 0.5747 1.0254 -0.0722 0.1809 0.4484 -0.3434 -0.0832 0.1981 -1.6972 0.8144 0.0557 0.3268 0.055 0.3344 0.451 0.1964 -0.0774 -0.0795 -0.2123 -0.2111 -0.6916 1.7114 -0.574 1.829 0.6864 -0.8262 -0.3367 -2.1551 -0.0736 -0.3152 -1.6797 2.6111 2.8136 0.0191 -1.4284 -1.3755 -0.6798 -1.1883 -0.4508 0.62 -0.0746 -1.3857 -2.4376 -3.0369 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0050978D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 102.1676 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.781 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 17415819535706150312 10411042 1 18267016336167328387 11796584 16 18198903605129623002 11963148 33 17545591713759888819 12236239 1 17822292323846614922 12553582 1 18409167705880327427 12616971 3 17458627757505697978 12788726 201 18263371304090475249 13009979 54 18059028292719086505 13140716 1 18341044199080893505 13540713 5 18339089310483143305 13690498 29 18334582382081766279 13782708 43 17632302212436798150 14251757 5 18335995245422203750 14386348 63 17703784782898340290 14790565 3 17764316041955930449 14910302 57 18126008157223552230 17138139 8 17896028996183311666 17492 89 18194394718207412275 17804303 29 18342731901820866449 1813 80 18341894112599076880 18222031 100 18272931665073301551 193927 3 18272090560564469295 200 152 17023184860511865680 20511986 3 17895185572417817788 20600515 1 18270386222762096536 20691752 17 17385996308260542625 20871999 31 18409175402176846198 21033648 29 17131536272225317691 21065201 7 18272082751992048610 21267235 1 18409449194116564267 23366157 5 18042121136235862772 23379529 103 18200041757960807807 23402539 116 18337664226979572890 23557571 272 18129656388486551472 23559900 14 18343863320465388908 25147074 1 18337684108700015609 312423 11 18265339580791986555 335352 9 18411132538155620621 3411729 13 18198049477878887144 474 4 16951146053067235044 5104073 3 18271806873695010609 6823239 73 18272929436459840568 7237137 82 18259702294276552325 7970288 3 18410849996957317410 86090 222 16773257148614153494 9709674 26 18119244206544703835 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.4 11.69 3.2 1.3 3.48 0.6 -0.14 -7.52 -2.7 -4 -0.29 2.59 -0.24 -1.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1040.747 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 255.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 3 8 5 4 7 6 2 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.16 10 0.08 11 0.09 12 0.03 13 0.47 14 0.08 15 -0.15 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.08 23 0.28 24 0.28 25 0.28 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 38 0.45 4 -0.53 5 -0.57 6 -0.36 7 -0.53 8 0.09 9 0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 13 rings 6 12 18 19 20 21 22 rings 6 8 10 14 15 16 17 rings 25 0 0 0 0 0 0 0 1 25