5280951 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 8 7 7 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 2 2 3 3 4 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 13 14 15 16 16 16 14 16 7 9 21 6 10 5 6 8 7 17 18 9 19 20 10 11 13 12 15 22 14 23 24 25 26 15 27 28 29 30 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 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 4.2888 -3.7756 -0.3879 -1.0929 -2.1352 -1.5032 -3.4683 0.2352 -2.8016 0.6056 1.2159 2.0528 -3.277 2.9238 2.5121 4.6076 -2.2995 -1.8012 -4.2774 -3.4108 -4.7407 0.911 2.2851 -2.4528 -3.8417 -3.9316 3.2832 5.701 4.2529 4.3027 -0.0558 0.0164 -1.4288 0.7694 1.8363 -0.6229 1.3977 0.8404 -0.9679 -0.5905 1.8744 -0.8982 -2.3899 0.1281 1.5241 -1.4329 2.0337 2.7744 2.0541 1.4803 -0.2929 2.9132 -1.9543 -3.1077 -2.6042 -2.5679 2.2879 -1.503 -1.9249 -1.9581 -0.0612 -0.0518 0.0524 0.1056 0.2249 0.0691 -0.4016 0.0471 0.0287 0.0249 0.0504 -0.0166 0.0327 -0.023 0.0136 -0.0952 1.2923 -0.2317 -0.0645 -1.4937 -0.1056 0.0826 -0.0388 0.0901 -0.8809 0.8926 0.0147 -0.1263 -1.0088 0.8181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 005094B700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 47.0112 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 35.738 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18411412903939141678 10608611 8 18411132575787413785 10967382 1 18338516322578734267 11132069 177 18410569570115143960 11769659 78 18339358668570641134 12032990 46 18410859896903387546 12403259 226 18340481278775511513 13140716 1 18412831299956664273 13288520 33 18340772551041901942 13296908 3 18340205288234277650 13380535 76 18340768139725347559 13675066 3 18202277022424086018 13690532 89 18410855426100791288 14325111 11 18410292553193316521 14911166 2 18338228267891669349 14965852 173 18411136948158579417 15196674 1 18410856585583816068 15219456 202 18341327893906745408 15442244 35 18410293601413107232 15536298 74 18342174501170815704 16945 1 18339929195162987673 17804303 29 18411985753902794180 18186145 218 18409443691493071213 18522853 276 18341892991670803968 19422 9 18334862740092419532 200 152 17846210060146162461 20510252 161 18270682085868374489 21267235 1 18410301310710773859 21501502 16 18337960089827810229 221490 88 18336834211590749162 2334 1 18338799047449138705 23366157 5 17969219109247366116 23402539 116 18271516520535523940 23463225 33 18409167697290314636 23559900 14 18342452617794194400 2748010 2 18339356482791133053 2871803 45 18262509424887966607 3312278 4 18411700976175198427 335352 9 18338798910015408437 4214541 1 18410292493000152556 5104073 3 18412263964683131888 633830 44 16877947139477844812 69090 78 18273208703385452407 7364860 26 18198060477110562656 8809292 202 18334580174120403187 9709674 26 18337112392338366082 9981440 41 17541663159309743192 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 313.44 7.49 2.19 0.62 3.67 0.14 0 2.13 0.43 -1 -0.03 -0.05 -0.03 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 691.215 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 168.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.36 10 0.42 11 -0.15 12 -0.14 13 0.14 14 0.08 15 -0.15 16 0.28 2 -0.87 21 0.4 22 0.15 23 0.15 27 0.15 3 -0.62 4 -0.14 5 0.14 6 0.17 7 0.37 8 0.01 9 -0.04 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 5 3 4 6 8 10 rings 6 2 4 5 6 7 9 rings 6 8 10 11 12 14 15 rings 16 0 0 0 0 0 0 0 1 2