PC-Compounds ::= { { id { id cid 55168309 }, 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 }, element { cl, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 16, 16, 17 }, aid2 { 14, 9, 15, 28, 15, 9, 10, 18, 14, 17, 8, 9, 11, 12, 15, 13, 14, 19, 20, 21, 22, 23, 24, 16, 25, 17, 26, 27 }, order { single, double, single, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 9, lbottom 11, right 8, rtop 15, rbottom 12, parity opposite, 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 }, conformers { { x { { 16668, 10, -4 }, { -5245, 10, -4 }, { -20529, 10, -4 }, { -16994, 10, -4 }, { 1233, 10, -4 }, { 36396, 10, -4 }, { -21633, 10, -4 }, { -28071, 10, -4 }, { -7603, 10, -4 }, { 15164, 10, -4 }, { -27222, 10, -4 }, { -42363, 10, -4 }, { 21331, 10, -4 }, { 23069, 10, -4 }, { -21263, 10, -4 }, { 35022, 10, -4 }, { 42039, 10, -4 }, { -2409, 10, -4 }, { -19595, 10, -4 }, { -30566, 10, -4 }, { -35639, 10, -4 }, { -48309, 10, -4 }, { -42817, 10, -4 }, { -47214, 10, -4 }, { 16197, 10, -4 }, { 40053, 10, -4 }, { 52737, 10, -4 }, { -1609, 10, -3 } }, y { { 22612, 10, -4 }, { -22829, 10, -4 }, { 23547, 10, -4 }, { 8343, 10, -4 }, { -21, 10, -2 }, { 9745, 10, -4 }, { -9096, 10, -4 }, { 1895, 10, -4 }, { -12179, 10, -4 }, { -1662, 10, -4 }, { -19169, 10, -4 }, { 5299, 10, -4 }, { -12187, 10, -4 }, { 8976, 10, -4 }, { 11234, 10, -4 }, { -11759, 10, -4 }, { -67, 10, -3 }, { 5947, 10, -4 }, { -22184, 10, -4 }, { -28101, 10, -4 }, { -15243, 10, -4 }, { -3539, 10, -4 }, { 12308, 10, -4 }, { 9983, 10, -4 }, { -20972, 10, -4 }, { -1984, 10, -3 }, { 148, 10, -4 }, { 29994, 10, -4 } }, z { { -14042, 10, -4 }, { 5044, 10, -4 }, { 3417, 10, -4 }, { 20049, 10, -4 }, { -4106, 10, -4 }, { -3562, 10, -4 }, { -4842, 10, -4 }, { -379, 10, -4 }, { -544, 10, -4 }, { -1663, 10, -4 }, { -14472, 10, -4 }, { -3548, 10, -4 }, { 501, 10, -3 }, { -5705, 10, -4 }, { 8989, 10, -4 }, { 7401, 10, -4 }, { 2953, 10, -4 }, { -9165, 10, -4 }, { -21739, 10, -4 }, { -9101, 10, -4 }, { -20247, 10, -4 }, { -6034, 10, -4 }, { -11943, 10, -4 }, { 5088, 10, -4 }, { 8649, 10, -4 }, { 12589, 10, -4 }, { 4572, 10, -4 }, { 9329, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0349CD3500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 485103, 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 { 45727, 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 { "10062212 137 18342449387583395935", "12670545 47 15357986688913991047", "14144814 61 18334575750425264450", "15442244 35 18337106757631229090", "15775835 57 18341618083509191345", "17492 89 18412543223362784983", "17802600 8 18343014480366821168", "18186145 218 18259977184741532222", "18219364 16 17313377954733909438", "192875 21 18410565180632330141", "200 152 18339912827027026087", "20279233 1 15647052659854213346", "20715895 44 18120930604253669485", "21524375 3 18342460283830847747", "23402539 116 17988912380201959295", "23557571 272 17489308641420284943", "23559900 14 17917986196719480504", "2748010 2 17472986099063239420", "474 4 18260548926450563282", "537710 114 18343866628249330041", "6992083 37 18336267851459688044", "74978 22 18187932840920149462", "77492 1 18411699898238718186", "9981440 41 17542782462072823360" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32415, 10, -2 }, { 716, 10, -2 }, { 223, 10, -2 }, { 122, 10, -2 }, { 175, 10, -2 }, { 36, 10, -2 }, { 13, 10, -2 }, { 35, 10, -2 }, { -9, 10, -2 }, { -3, 10, -1 }, { -37, 10, -2 }, { -5, 10, -1 }, { 22, 10, -2 }, { -158, 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 { 665409, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1879, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 3, 30, 22, 1, 19, 21, 11, 28, 13, 27, 14, 31, 16, 29, 24, 7, 10, 23, 17, 6, 25, 26, 20, 9, 4, 2, 8, 5, 12, 18, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.18", "10 0.12", "11 0.14", "12 0.14", "13 -0.15", "14 0.49", "15 0.71", "16 -0.15", "17 0.16", "18 0.37", "2 -0.57", "25 0.15", "26 0.15", "27 0.15", "28 0.5", "3 -0.65", "4 -0.57", "5 -0.55", "6 -0.62", "7 -0.12", "8 -0.12", "9 0.62" } }, { 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 { 4, 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 { "9", "1 11 hydrophobe", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "3 3 4 15 anion", "6 6 10 13 14 16 17 rings" } } }, count { heavy-atom 17, 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 } } }