PC-Compounds ::= { { id { id cid 262405 }, 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 { br, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 12, 13, 13, 15, 15, 16, 16, 17 }, aid2 { 12, 10, 11, 14, 10, 14, 20, 11, 14, 21, 9, 10, 11, 9, 12, 13, 18, 15, 16, 19, 17, 22, 17, 23, 24 }, order { single, double, double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 16818, 10, -4 }, { -21312, 10, -4 }, { 1352, 10, -4 }, { -44614, 10, -4 }, { -32799, 10, -4 }, { -21626, 10, -4 }, { -8769, 10, -4 }, { 16237, 10, -4 }, { 3015, 10, -4 }, { -21248, 10, -4 }, { -8873, 10, -4 }, { 23372, 10, -4 }, { 21371, 10, -4 }, { -33781, 10, -4 }, { 35871, 10, -4 }, { 33869, 10, -4 }, { 41119, 10, -4 }, { 3491, 10, -4 }, { 15855, 10, -4 }, { -41579, 10, -4 }, { -22167, 10, -4 }, { 41676, 10, -4 }, { 37957, 10, -4 }, { 5085, 10, -3 } }, y { { -12834, 10, -4 }, { -24605, 10, -4 }, { 16158, 10, -4 }, { 13551, 10, -4 }, { -5423, 10, -4 }, { 14673, 10, -4 }, { -4841, 10, -4 }, { -4548, 10, -4 }, { -10886, 10, -4 }, { -12741, 10, -4 }, { 9516, 10, -4 }, { -4608, 10, -4 }, { 1569, 10, -4 }, { 7995, 10, -4 }, { 1558, 10, -4 }, { 7736, 10, -4 }, { 773, 10, -3 }, { -21382, 10, -4 }, { 1658, 10, -4 }, { -10442, 10, -4 }, { 24474, 10, -4 }, { 1663, 10, -4 }, { 12543, 10, -4 }, { 12533, 10, -4 } }, z { { -2437, 10, -3 }, { 7303, 10, -4 }, { -2737, 10, -4 }, { -3735, 10, -4 }, { 1783, 10, -4 }, { -3165, 10, -4 }, { 2509, 10, -4 }, { 3362, 10, -4 }, { 4564, 10, -4 }, { 4156, 10, -4 }, { -1326, 10, -4 }, { -8544, 10, -4 }, { 14727, 10, -4 }, { -1838, 10, -4 }, { -9105, 10, -4 }, { 14165, 10, -4 }, { 225, 10, -3 }, { 7388, 10, -4 }, { 24096, 10, -4 }, { 2793, 10, -4 }, { -5803, 10, -4 }, { -18296, 10, -4 }, { 23005, 10, -4 }, { 1814, 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 "0004010500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 496826, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 40636, 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 { "10366900 7 17846781797370790160", "107287 299 17775289365436897694", "11132069 177 18334573546727317969", "11471102 20 17132397211726428992", "11543360 7 16773499032729501677", "11640471 11 16806187543266358222", "12119455 92 17774994709432330826", "12236239 1 17095524006925488768", "13214271 11 18341324604167265116", "13538477 17 17748827423080198914", "13764800 53 18335425655543671497", "15219456 202 18131072636455916438", "15375358 24 18343300362053525165", "15669948 3 18187641444305383995", "15775835 57 17603307046428019868", "16945 1 18334011696527981169", "18175812 5 18201719587176972238", "18186145 218 18268715996043285149", "200 152 16128656327530831778", "20279233 1 18202283606334722010", "20510252 161 18340769243727472545", "20645476 183 16950862357054452731", "20645477 70 17274827917633812518", "22802520 49 18057058929580343230", "232386 152 17968379047365359082", "23402539 116 18410004460188681766", "23557571 272 18340219577606594679", "23559900 14 18410016507746202358", "2748010 2 18341909484055349639", "3060560 45 17132109139706514124", "3472631 163 18187649123664867493", "474 4 14475806767890339554", "495365 180 17346021291094727706", "5939293 188 18336261349069911556", "633830 44 18056476145863906301", "7364860 26 18193269694241802682", "77492 1 17022901289485716850", "8272917 22 16199605592573630807", "88987 49 18260556635869568895" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32822, 10, -2 }, { 709, 10, -2 }, { 176, 10, -2 }, { 147, 10, -2 }, { 214, 10, -2 }, { 67, 10, -2 }, { -3, 10, -2 }, { -214, 10, -2 }, { -76, 10, -2 }, { -2, 10, -1 }, { -34, 10, -2 }, { -21, 10, -2 }, { 49, 10, -2 }, { 183, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 698024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1855, 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 "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.11", "10 0.62", "11 0.62", "12 0.11", "13 -0.15", "14 0.69", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.15", "19 0.15", "2 -0.57", "20 0.37", "21 0.37", "22 0.15", "23 0.15", "24 0.15", "3 -0.57", "4 -0.57", "5 -0.49", "6 -0.49", "7 0.03", "8 0.03", "9 -0.18" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 14, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "8", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "6 5 6 7 10 11 14 rings", "6 8 12 13 15 16 17 rings" } } }, count { heavy-atom 17, 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 5 } } }