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-0.7825 -2.2552 -2.337 -1.7318 -0.9362 -1.8363 -1.0004 -0.139 -1.9664 -1.5345 -1.7904 1.6616 2.0599 0.0261 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AF126200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 99.0176 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.975 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 18188776178912241220 10906281 52 18270137724607133100 10930396 42 18123436511765332250 1100329 8 18125448518326497137 11578080 2 16951942094958474404 11680986 33 18265615561972866707 12011746 2 18341328989555929028 12363563 72 18202010893112453134 12403259 226 18335980960840518399 12553582 1 18265071157962711322 12788726 201 18194401091843446978 13134695 92 18273210919673207076 13140716 1 18339660965944448530 14115302 16 17967823733932485734 14223421 5 17975983381510327523 15230672 131 17547286071024215256 15848700 24 18411695452979326094 16752209 62 18042967558520342534 16945 1 18114468846950898150 17349148 13 18272653424365116263 17357779 13 18269828731748570372 17492 89 18126560348115858335 17980427 23 17417820538475868945 18186145 218 18334007303282943543 19049666 15 18265052616636211489 192875 21 18130788958155565443 200 152 18060415794425236719 20510252 161 18192993716949233602 20600515 1 18265070058313804060 20691752 17 17023170682714174987 20775438 99 17836899550555180103 20832881 197 18412544276214373337 20905425 154 18047483506010104958 21029758 11 18413107230051181786 22182313 1 17971187273873968483 22393880 68 18189875605579759775 23175994 123 18343304742830515695 2334 1 18263089979474315466 23402539 116 18129379302354539399 23419403 2 18123435407088499756 23557571 272 18199469857722374014 23559900 14 18261391208223624327 238 59 17986673881712117965 2748010 2 17691131851956789233 283562 15 18193840332281096490 3286 77 18412818101627567717 3380486 77 18041556919456603810 350125 39 18187373138457765635 495365 180 17986382511268030681 7364860 26 18198067091153879104 7399639 24 17548415264431066379 81228 2 17981907258292834384 9709674 26 18191868044707754319 9981440 41 17408781659853849081 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 485.14 7.5 3.28 1.55 2.64 1.27 -0.14 -3.69 2.58 -1.25 -1.46 -0.2 0.31 1.17 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1037.578 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 267.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 3 4 2 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.43 11 0.56 12 -0.12 13 0.06 14 0.06 15 -0.29 18 0.49 2 -0.68 20 0.66 21 -0.28 24 0.42 25 -0.3 3 -0.57 34 0.15 4 -0.57 48 0.4 5 -0.68 51 0.15 52 0.15 53 0.4 6 0.14 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 2 acceptor 1 2 donor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 3 16 22 23 hydrophobe 5 1 7 9 14 20 rings 5 6 8 12 13 18 rings 7 6 7 9 10 11 12 15 rings 25 5 5 0 0 0 0 0 1 4