PC-Compounds ::= { { id { id cid 5341736 }, 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 }, element { o, o, o, n, n, n, n, 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 }, charge { { aid 2, value -1 }, { aid 6, value 1 } } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 6, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 21 }, aid2 { 18, 20, 6, 6, 8, 10, 23, 9, 10, 20, 22, 9, 11, 13, 15, 12, 24, 14, 16, 14, 25, 26, 17, 22, 28, 29, 30, 18, 27, 19, 21, 31, 21, 32 }, order { single, single, single, double, single, single, single, single, double, single, triple, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, double, single } }, stereo { planar { left 15, ltop 10, lbottom 22, right 17, rtop 18, rbottom 27, parity same, type planar } }, 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 }, conformers { { x { { 16765, 10, -4 }, { 14682, 10, -4 }, { 2709, 10, -4 }, { -6009, 10, -4 }, { -455, 10, -3 }, { 12262, 10, -4 }, { 14467, 10, -4 }, { -17468, 10, -4 }, { -1632, 10, -3 }, { 1377, 10, -4 }, { -28405, 10, -4 }, { -38543, 10, -4 }, { -266, 10, -2 }, { -37677, 10, -4 }, { 13655, 10, -4 }, { -50515, 10, -4 }, { 24914, 10, -4 }, { 25502, 10, -4 }, { 34412, 10, -4 }, { 20146, 10, -4 }, { 3094, 10, -3 }, { 14258, 10, -4 }, { -3541, 10, -4 }, { -28957, 10, -4 }, { -26017, 10, -4 }, { -45663, 10, -4 }, { 34237, 10, -4 }, { -58523, 10, -4 }, { -48132, 10, -4 }, { -542, 10, -2 }, { 42437, 10, -4 }, { 35751, 10, -4 } }, y { { -7468, 10, -4 }, { -42365, 10, -4 }, { -27309, 10, -4 }, { 13486, 10, -4 }, { 10291, 10, -4 }, { -30253, 10, -4 }, { 47991, 10, -4 }, { 6814, 10, -4 }, { 4935, 10, -4 }, { 15331, 10, -4 }, { 2396, 10, -4 }, { -4215, 10, -4 }, { -1726, 10, -4 }, { -625, 10, -3 }, { 2204, 10, -3 }, { -9182, 10, -4 }, { 14881, 10, -4 }, { 677, 10, -4 }, { -6388, 10, -4 }, { -20124, 10, -4 }, { -19997, 10, -4 }, { 36435, 10, -4 }, { 16468, 10, -4 }, { 4059, 10, -4 }, { -3356, 10, -4 }, { -11398, 10, -4 }, { 2029, 10, -3 }, { -1731, 10, -4 }, { -11214, 10, -4 }, { -18553, 10, -4 }, { -242, 10, -3 }, { -28597, 10, -4 } }, z { { 282, 10, -3 }, { 1906, 10, -4 }, { 12484, 10, -4 }, { -914, 10, -3 }, { 12808, 10, -4 }, { 4708, 10, -4 }, { 3259, 10, -4 }, { -5642, 10, -4 }, { 8104, 10, -4 }, { 2216, 10, -4 }, { -13095, 10, -4 }, { -6083, 10, -4 }, { 14988, 10, -4 }, { 7709, 10, -4 }, { 899, 10, -4 }, { -13503, 10, -4 }, { -1983, 10, -4 }, { -3489, 10, -4 }, { -11058, 10, -4 }, { -786, 10, -4 }, { -9313, 10, -4 }, { 2192, 10, -4 }, { -18489, 10, -4 }, { -23799, 10, -4 }, { 25702, 10, -4 }, { 13004, 10, -4 }, { -3541, 10, -4 }, { -1312, 10, -3 }, { -24, 10, -1 }, { -919, 10, -3 }, { -17119, 10, -4 }, { -13753, 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 "0051822800000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 464739, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 50945, 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 { "11370993 70 18049716622874145689", "11578080 2 17630866240790862089", "11582403 64 16886897310447155437", "12553582 1 18266188227073889266", "12596599 1 17988939833374867991", "12788726 201 17689434880139314897", "13149001 5 17979386323270606084", "13533116 47 18200877400547430007", "13911987 19 18189917421212464036", "17138139 8 16909724335828521359", "17492 54 18262248806198326470", "17818456 19 17631181779891493433", "1813 80 17916323683150679404", "20291156 8 18200316489701304126", "20645477 70 18337944710013984797", "21452121 199 18046048385838299490", "21731516 1 18127128567792898782", "22182313 1 17824831289463578883", "2255824 54 18271248342878275516", "23598291 2 18130803230269093081", "23728640 28 16681189211564659274", "238 59 18337666533292666791", "2748010 2 17972898125996829451", "283562 15 18267593416747691808", "2871803 45 18336829701637978078", "3323516 105 18333168379995063999", "352729 6 17765443432158136216", "4340502 62 17982444103577520433", "463206 1 18335421214611570155", "495365 180 18193540380455792393", "59682541 52 18121186893879169767", "6443956 14 18410017602303798013", "81228 2 17759516677932118160", "8272917 22 18341615979302523789" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41522, 10, -2 }, { 675, 10, -2 }, { 447, 10, -2 }, { 125, 10, -2 }, { 733, 10, -2 }, { 99, 10, -2 }, { -2, 10, -2 }, { -219, 10, -2 }, { 249, 10, -2 }, { -541, 10, -2 }, { -89, 10, -2 }, { 93, 10, -2 }, { -26, 10, -2 }, { 22, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 921844, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2232, 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 { 2, 5, 15, 25, 26, 24, 27, 18, 28, 6, 17, 19, 22, 14, 21, 3, 23, 4, 11, 16, 10, 9, 7, 8, 1, 13, 20, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 -0.28", "10 0.14", "11 -0.15", "12 -0.14", "13 -0.15", "14 -0.15", "15 0.11", "16 0.14", "17 -0.11", "18 0.09", "19 -0.15", "2 -0.52", "20 0.22", "21 -0.15", "22 0.49", "23 0.27", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.52", "31 0.15", "32 0.15", "4 0.03", "5 -0.57", "6 0.96", "7 -0.56", "8 -0.15", "9 0.23" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 2 anion", "1 3 acceptor", "1 4 donor", "1 7 acceptor", "3 4 5 10 cation", "5 1 18 19 20 21 rings", "5 4 5 8 9 10 rings", "6 8 9 11 12 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }