PC-Compounds ::= { { id { id cid 71098 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12 }, aid2 { 10, 23, 13, 24, 10, 6, 19, 20, 6, 7, 14, 15, 10, 16, 8, 9, 11, 17, 12, 18, 13, 21, 13, 22 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 10, bottom 5, below 16, parity counterclockwise, type tetrahedral } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24 }, conformers { { x { { 17271, 10, -4 }, { -42133, 10, -4 }, { 34506, 10, -4 }, { 32442, 10, -4 }, { 10624, 10, -4 }, { 20502, 10, -4 }, { -3513, 10, -4 }, { -11985, 10, -4 }, { -7695, 10, -4 }, { 25156, 10, -4 }, { -2503, 10, -3 }, { -20739, 10, -4 }, { -29406, 10, -4 }, { 10477, 10, -4 }, { 1379, 10, -3 }, { 1624, 10, -3 }, { -866, 10, -3 }, { -1041, 10, -4 }, { 36352, 10, -4 }, { 29823, 10, -4 }, { -31732, 10, -4 }, { -24029, 10, -4 }, { 20023, 10, -4 }, { -43449, 10, -4 } }, y { { -15966, 10, -4 }, { -6209, 10, -4 }, { -11874, 10, -4 }, { 14946, 10, -4 }, { 10053, 10, -4 }, { 6553, 10, -4 }, { 5693, 10, -4 }, { 14425, 10, -4 }, { -694, 10, -3 }, { -7832, 10, -4 }, { 10403, 10, -4 }, { -10962, 10, -4 }, { -229, 10, -3 }, { 20908, 10, -4 }, { 5639, 10, -4 }, { 8245, 10, -4 }, { 24318, 10, -4 }, { -13754, 10, -4 }, { 14097, 10, -4 }, { 24746, 10, -4 }, { 17199, 10, -4 }, { -20874, 10, -4 }, { -25357, 10, -4 }, { -15256, 10, -4 } }, z { { -9966, 10, -4 }, { -3958, 10, -4 }, { 4296, 10, -4 }, { -2358, 10, -4 }, { 7676, 10, -4 }, { -3537, 10, -4 }, { 4555, 10, -4 }, { -2053, 10, -4 }, { 8379, 10, -4 }, { -2474, 10, -4 }, { -4924, 10, -4 }, { 5507, 10, -4 }, { -1144, 10, -4 }, { 9402, 10, -4 }, { 17227, 10, -4 }, { -13492, 10, -4 }, { -506, 10, -3 }, { 13599, 10, -4 }, { 7024, 10, -4 }, { -3391, 10, -4 }, { -10116, 10, -4 }, { 8511, 10, -4 }, { -9297, 10, -4 }, { -636, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "000115BA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 244999, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35577, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10608611 8 18407755941218833820", "10857977 72 12103842371718169817", "11769659 78 17702936063153906327", "12032990 46 18260552268605039323", "12251169 10 10592040254335203866", "12716758 59 18040716965518471849", "12897270 3 18337116755977542532", "12932764 1 17131826586255291953", "14251717 144 18202562882404520783", "14325111 11 18335420157922527505", "15219456 202 18410011048098976905", "15775835 57 18059576952783472742", "16945 1 18192718838593916169", "17990270 104 18269844133696485406", "18186145 218 17895191074012305045", "200 152 17988923361953169852", "20201158 50 18412829053562167518", "20279233 1 18334577983449465008", "20361792 2 16487253266001360881", "20645476 183 16081088199265934683", "20645477 70 18413106156436315887", "20671657 53 18269284469625069790", "21501502 16 18340494382499179032", "21501925 9 18411128122327866490", "22802520 49 18261120663980821521", "23402539 116 18261380135692524644", "23552423 10 18187366519074340617", "23559900 14 18337944572928472226", "57812782 119 18334292046075671102", "7364860 26 18339079405908789592" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24494, 10, -2 }, { 598, 10, -2 }, { 16, 10, -1 }, { 86, 10, -2 }, { 42, 10, -2 }, { 5, 10, -2 }, { -3, 10, -2 }, { -98, 10, -2 }, { 94, 10, -2 }, { -56, 10, -2 }, { 11, 10, -2 }, { -4, 10, -2 }, { -9, 10, -2 }, { 28, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 506531, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1399, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 6, 3, 7, 5, 10, 9, 4, 2, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.65", "10 0.66", "11 -0.15", "12 -0.15", "13 0.08", "17 0.15", "18 0.15", "19 0.36", "2 -0.53", "20 0.36", "21 0.15", "22 0.15", "23 0.5", "24 0.45", "3 -0.57", "4 -0.99", "5 0.14", "6 0.33", "7 -0.14", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 1 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 1 3 10 anion", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }