PC-Compounds ::= { { id { id cid 54684100 }, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, element { o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 12, 43, 14, 14, 15, 35, 5, 6, 21, 22, 7, 23, 24, 8, 25, 26, 9, 27, 28, 10, 29, 30, 11, 31, 32, 12, 14, 16, 33, 34, 13, 15, 17, 18, 36, 37, 38, 19, 39, 20, 40, 20, 41, 42 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single } }, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, conformers { { x { { 16701, 10, -4 }, { 6874, 10, -4 }, { 27267, 10, -4 }, { -28114, 10, -4 }, { -38821, 10, -4 }, { -14082, 10, -4 }, { -53084, 10, -4 }, { -3042, 10, -4 }, { -63806, 10, -4 }, { 10708, 10, -4 }, { -77764, 10, -4 }, { 19305, 10, -4 }, { 32638, 10, -4 }, { 14632, 10, -4 }, { 36295, 10, -4 }, { -88433, 10, -4 }, { 41821, 10, -4 }, { 48788, 10, -4 }, { 54309, 10, -4 }, { 57807, 10, -4 }, { -28729, 10, -4 }, { -29986, 10, -4 }, { -36885, 10, -4 }, { -38049, 10, -4 }, { -13722, 10, -4 }, { -12273, 10, -4 }, { -54978, 10, -4 }, { -53883, 10, -4 }, { -4688, 10, -4 }, { -4165, 10, -4 }, { -63388, 10, -4 }, { -61733, 10, -4 }, { -78137, 10, -4 }, { -79981, 10, -4 }, { 30205, 10, -4 }, { -86684, 10, -4 }, { -98328, 10, -4 }, { -8854, 10, -3 }, { 39448, 10, -4 }, { 51539, 10, -4 }, { 61303, 10, -4 }, { 67509, 10, -4 }, { 7511, 10, -4 } }, y { { 21428, 10, -4 }, { -25144, 10, -4 }, { -17204, 10, -4 }, { 709, 10, -4 }, { 169, 10, -4 }, { -1021, 10, -4 }, { 172, 10, -3 }, { -835, 10, -4 }, { 921, 10, -4 }, { -1831, 10, -4 }, { 3255, 10, -4 }, { 8408, 10, -4 }, { 6398, 10, -4 }, { -15684, 10, -4 }, { -6619, 10, -4 }, { 285, 10, -3 }, { 1673, 10, -3 }, { -9338, 10, -4 }, { 14053, 10, -4 }, { 1034, 10, -4 }, { 10293, 10, -4 }, { -7198, 10, -4 }, { 8071, 10, -4 }, { -9385, 10, -4 }, { -10429, 10, -4 }, { 7026, 10, -4 }, { -6063, 10, -4 }, { 11359, 10, -4 }, { -9062, 10, -4 }, { 8171, 10, -4 }, { -8901, 10, -4 }, { 8438, 10, -4 }, { 12991, 10, -4 }, { -4381, 10, -4 }, { -26503, 10, -4 }, { 10604, 10, -4 }, { 4524, 10, -4 }, { -6869, 10, -4 }, { 27025, 10, -4 }, { -19468, 10, -4 }, { 22183, 10, -4 }, { -1011, 10, -4 }, { 22201, 10, -4 } }, z { { -991, 10, -3 }, { -4853, 10, -4 }, { 1724, 10, -4 }, { -8759, 10, -4 }, { 217, 10, -3 }, { -2833, 10, -4 }, { -3188, 10, -4 }, { -13433, 10, -4 }, { 7701, 10, -4 }, { -7728, 10, -4 }, { 1902, 10, -4 }, { -6199, 10, -4 }, { -171, 10, -4 }, { -3531, 10, -4 }, { 3547, 10, -4 }, { 12726, 10, -4 }, { 2245, 10, -4 }, { 9238, 10, -4 }, { 7951, 10, -4 }, { 11402, 10, -4 }, { -14049, 10, -4 }, { -16121, 10, -4 }, { 9529, 10, -4 }, { 7509, 10, -4 }, { 2792, 10, -4 }, { 4412, 10, -4 }, { -10684, 10, -4 }, { -8369, 10, -4 }, { -20522, 10, -4 }, { -1957, 10, -3 }, { 12559, 10, -4 }, { 15414, 10, -4 }, { -3123, 10, -4 }, { -5644, 10, -4 }, { 4581, 10, -4 }, { 20252, 10, -4 }, { 836, 10, -3 }, { 17763, 10, -4 }, { -334, 10, -4 }, { 12057, 10, -4 }, { 9685, 10, -4 }, { 15827, 10, -4 }, { -12898, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "034269C400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 316391, 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 { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10 15 18259704523222127601", "10162869 55 18341604959186088685", "10299344 5 11314307240210494137", "10354089 29 18412544314462858140", "106641 1 16732982051000341340", "10688039 33 17821725009605833725", "11638347 137 18187085036241191571", "11724838 91 18343299301877130775", "12236239 1 17774995808342702231", "13073987 5 18339646621392093609", "13140716 1 18191567844300997570", "13533116 47 18410575046056300995", "13668630 136 12540697024995084161", "13685833 64 15936128569232901933", "14251764 18 18201718475434537805", "14341114 176 18333448737773765141", "14933364 13 11095885961281687403", "15188451 53 15574711396380344197", "15348495 7 17749959976672273913", "15475509 35 16443889601940083920", "21150785 3 11891337542845726786", "21267235 1 18260824857547556890", "21637258 2 13984651560312484368", "221357 26 10159701283204741299", "2215653 11 9943804491578586181", "22224240 67 18409724084470729019", "22956985 138 14275672389728112752", "23523766 6 14186799943071540253", "23559900 14 9871452220035070063", "300161 21 17989205937427991239", "3004659 81 11169915009332042733", "3472631 163 16630521885979476953", "351380 3 12612749120942090513", "42630746 31 18342175553247977350", "4340502 62 18410012135132092551", "465052 167 17458060456829500982", "5104073 3 18189894211014140625", "59682541 52 10231762179987954849", "6438161 24 11169909515546956301" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39487, 10, -2 }, { 2018, 10, -2 }, { 164, 10, -2 }, { 112, 10, -2 }, { 4799, 10, -2 }, { 34, 10, -2 }, { 2, 10, -2 }, { -485, 10, -2 }, { 1079, 10, -2 }, { -25, 10, -1 }, { -16, 10, -2 }, { 17, 10, -2 }, { -1, 10, -1 }, { -27, 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 { 81224, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2261, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 77, 82, 81, 10, 32, 57, 8, 73, 78, 66, 47, 2, 75, 42, 76, 6, 45, 93, 55, 79, 71, 84, 3, 92, 83, 61, 63, 11, 88, 14, 65, 59, 80, 37, 9, 40, 67, 48, 72, 22, 4, 31, 85, 68, 62, 17, 13, 23, 46, 89, 38, 87, 60, 30, 74, 27, 15, 19, 33, 20, 50, 51, 52, 44, 53, 16, 69, 39, 70, 36, 54, 64, 91, 41, 43, 24, 56, 5, 25, 12, 34, 18, 21, 49, 86, 28, 90, 29, 7, 58, 35, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.53", "10 -0.12", "12 0.05", "13 0.03", "14 0.62", "15 0.12", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "3 -0.55", "35 0.37", "39 0.15", "40 0.15", "41 0.15", "42 0.15", "43 0.45", "8 0.14" } }, { 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 { 7, 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 { "6", "1 1 donor", "1 16 hydrophobe", "1 2 acceptor", "1 3 donor", "6 13 15 17 18 19 20 rings", "6 3 10 12 13 14 15 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 15 } } }