2170 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 17 8 7 7 7 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 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 16 16 17 18 19 19 20 20 21 21 22 17 12 15 6 7 10 8 9 31 10 13 8 23 24 9 25 26 27 28 29 30 11 12 14 16 15 19 17 32 20 18 33 18 34 21 35 22 36 22 37 38 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 2 1 1 1 1 1 1 1 2 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 -2.3797 1.7766 -1.6614 -4.4262 0.5926 -2.0507 -2.6379 -3.4391 -4.0099 -0.411 -0.2767 0.7843 1.9282 -1.2551 2.5123 0.8522 -1.175 -0.1261 2.7479 3.8761 4.1071 4.6716 -2.043 -1.3455 -2.3644 -2.7002 -3.4035 -3.7588 -4.7487 -4.0151 -5.3306 -2.0639 1.6688 -0.0577 2.3306 4.3181 4.7259 5.7298 -3.7674 -0.733 1.2475 1.9188 1.5934 2.5597 0.5973 2.4847 0.5778 0.7578 -0.7258 -1.3956 1.2047 -1.4684 0.1043 -2.7915 -2.862 -3.523 2.0178 -0.1731 1.7348 0.6413 3.2856 2.9181 -0.4149 1.1777 1.8824 3.4917 0.1893 -0.097 1.8601 -0.969 -3.3114 -4.6076 2.8894 -1.025 2.3756 0.4263 1.4815 -1.3592 -0.3221 -0.1008 -0.0983 0.1899 -1.1937 0.8233 -0.5216 -0.1585 -0.0647 -0.6794 0.0809 0.6088 -0.5554 -0.6569 0.6498 0.013 0.8751 -0.4219 1.031 0.3793 -0.6324 0.9493 -1.5058 -2.1242 1.7399 1.1126 -1.2313 0.3416 0.3661 1.1348 -1.1504 0.0319 1.3748 -0.9313 1.6525 0.4934 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000087A00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 81.1782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108634 29 18411706525347252807 1100329 8 16970837988013165920 11370993 70 18412540998605908249 12035758 1 18266742578993310371 12422481 6 18120403053262219579 12553582 1 17401208266695309598 12643181 29 18410013201207226006 12788726 201 17755587384087805034 13052359 8 18260543467869045883 13140716 1 18121507018453926481 13583140 156 16805599304261154537 138480 1 17474669451402612223 14787075 74 18202557406606126185 14955137 171 17616815431496975963 15295992 7 17988072404779032640 16945 1 18337687380979298334 19591789 44 18266459815120046510 20510252 161 18270681011957563385 20567600 347 18260829237839257667 20832881 197 17840317618492954622 21041028 32 17686059796016959931 21421861 104 17688877436318286184 21524375 3 18340764845279592972 22182313 1 18128836285866559118 22907989 373 18120387702389376085 22956985 138 17243575283362731843 23419403 2 17269805395536022783 23559900 14 18411985759141767092 23845131 108 18263934241981388457 25 1 18270116803721343964 2748010 2 18269571574924383294 3091708 16 9339897712394577019 3380486 145 17331669657986277063 352729 6 18339083794958736060 4340502 62 18337395950928012217 474 4 18341891857536102829 5104073 3 18122071901644369633 5283268 108 17831033672762416331 58807428 26 18337665309147769056 6138700 20 18054509111167059286 633830 44 18201714007688011652 7364860 26 17980478962449483191 81228 2 18044092594880237499 84936 182 18126845988893672184 90316 7 17763464311027432442 9709674 26 18271524299148720716 9981440 41 18200578285443917290 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 433.81 7.28 4.28 1.1 3.16 3.36 -0.07 -5.14 -1.03 -3.95 -1.34 -0.11 0.3 1.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 948.235 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 0.41 11 0.09 12 0.08 13 0.18 14 -0.15 15 0.08 16 -0.15 17 0.18 18 -0.15 19 -0.15 2 -0.17 20 -0.15 21 -0.15 22 -0.15 3 -0.79 31 0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.9 5 -0.63 6 0.37 7 0.37 8 0.27 9 0.27 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 4 cation 1 4 donor 3 3 5 10 cation 6 11 12 14 16 17 18 rings 6 13 15 19 20 21 22 rings 6 3 4 6 7 8 9 rings 7 2 5 10 11 12 13 15 rings 22 0 0 0 0 0 0 0 1 1