PC-Compounds ::= { { id { id cid 71152195 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 15, 15, 16, 16, 17 }, aid2 { 13, 32, 14, 33, 13, 14, 6, 7, 8, 18, 9, 19, 20, 10, 21, 22, 11, 12, 13, 23, 24, 14, 25, 26, 15, 27, 16, 28, 17, 29, 17, 30, 31 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { 49028, 10, -4 }, { -48957, 10, -4 }, { 37769, 10, -4 }, { -38698, 10, -4 }, { -255, 10, -4 }, { 12553, 10, -4 }, { -13095, 10, -4 }, { 94, 10, -4 }, { 25496, 10, -4 }, { -25856, 10, -4 }, { -568, 10, -3 }, { 6191, 10, -4 }, { 37727, 10, -4 }, { -38214, 10, -4 }, { -5358, 10, -4 }, { 6514, 10, -4 }, { 74, 10, -3 }, { -607, 10, -4 }, { 13531, 10, -4 }, { 11424, 10, -4 }, { -11771, 10, -4 }, { -14479, 10, -4 }, { 24614, 10, -4 }, { 27328, 10, -4 }, { -2481, 10, -3 }, { -27578, 10, -4 }, { -104, 10, -2 }, { 10568, 10, -4 }, { -9842, 10, -4 }, { 11208, 10, -4 }, { 983, 10, -4 }, { 57011, 10, -4 }, { -57109, 10, -4 } }, y { { -10559, 10, -4 }, { -13105, 10, -4 }, { -24159, 10, -4 }, { -19522, 10, -4 }, { -5116, 10, -4 }, { -12214, 10, -4 }, { -11151, 10, -4 }, { 9898, 10, -4 }, { -76, 10, -2 }, { -8884, 10, -4 }, { 18687, 10, -4 }, { 1485, 10, -3 }, { -15173, 10, -4 }, { -14359, 10, -4 }, { 32432, 10, -4 }, { 28592, 10, -4 }, { 37384, 10, -4 }, { -676, 10, -3 }, { -11606, 10, -4 }, { -22956, 10, -4 }, { -22008, 10, -4 }, { -737, 10, -3 }, { -9063, 10, -4 }, { 3009, 10, -4 }, { -13723, 10, -4 }, { 1813, 10, -4 }, { 14983, 10, -4 }, { 8375, 10, -4 }, { 39277, 10, -4 }, { 32451, 10, -4 }, { 48083, 10, -4 }, { -15343, 10, -4 }, { -16742, 10, -4 } }, z { { -6906, 10, -4 }, { -7259, 10, -4 }, { 7358, 10, -4 }, { 12008, 10, -4 }, { -3866, 10, -4 }, { 1201, 10, -4 }, { 2385, 10, -4 }, { -1286, 10, -4 }, { -5618, 10, -4 }, { -5775, 10, -4 }, { -10448, 10, -4 }, { 1024, 10, -3 }, { -94, 10, -3 }, { 944, 10, -4 }, { -8085, 10, -4 }, { 12604, 10, -4 }, { 3441, 10, -4 }, { -14727, 10, -4 }, { 12103, 10, -4 }, { -852, 10, -4 }, { 339, 10, -3 }, { 12602, 10, -4 }, { -16443, 10, -4 }, { -366, 10, -3 }, { -1555, 10, -3 }, { -7274, 10, -4 }, { -19508, 10, -4 }, { 17757, 10, -4 }, { -15225, 10, -4 }, { 21607, 10, -4 }, { 5288, 10, -4 }, { -3803, 10, -4 }, { -319, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043DB24300000002" }, { 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 { 324021, 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 { 40712, 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 { "12553582 1 18341602729149366518", "12788726 201 18335141934653207434", "13052359 8 17976535009972238877", "13134695 92 18340201998679687045", "136203 1 18122908629169595592", "13955234 65 17978517760618943787", "14347329 18 16589965163582208999", "17980427 23 17561093496961765145", "1813 80 18129958839440068263", "18222031 100 18202843266243468318", "18410436 195 18342461469041250853", "18785283 64 17830176066392867513", "20097449 115 18411703200868069779", "20510252 161 18339360743604542466", "20600515 1 18059313035723251798", "20671657 1 18052264178567983455", "20671657 53 18412547634725967387", "21029758 11 18410292523244551039", "21029758 27 18411707603151785903", "21041028 32 18341904004156874441", "21202864 24 17912099256408124273", "21296965 67 18411981355840452422", "21426921 1 18195249915068074750", "21524375 3 17120299547126118493", "22182313 1 18266152059143999909", "23352939 185 18201727283953740712", "23419403 2 18266435728875353548", "23526113 38 17677902407718230683", "23557571 272 18198629835059913166", "23558518 356 17831021226021409090", "23559900 14 18191579955877183219", "2748010 2 18196342944873036109", "283562 15 18336268921075876074", "3091708 16 9210390665796173680", "458136 41 17615706458372049553", "5486654 2 17907861700009028485", "6049 1 17896600777359112783", "68521 5 18338238154637164478", "7164475 11 18264773147610045462", "7364860 26 18125441062447153125", "81228 2 18122645871649973690", "9981440 41 17052137080557263570" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 32637, 10, -2 }, { 702, 10, -2 }, { 417, 10, -2 }, { 107, 10, -2 }, { 44, 10, -2 }, { 463, 10, -2 }, { -12, 10, -2 }, { -957, 10, -2 }, { 46, 10, -2 }, { -3, 10, -1 }, { -56, 10, -2 }, { 14, 10, -2 }, { 35, 10, -2 }, { 53, 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 { 66028, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1887, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 6, 55, 41, 54, 16, 38, 43, 57, 62, 69, 18, 9, 39, 53, 61, 33, 49, 20, 23, 1, 28, 67, 59, 29, 19, 27, 34, 42, 10, 68, 32, 40, 58, 8, 36, 25, 56, 63, 31, 26, 35, 37, 12, 17, 24, 66, 3, 65, 50, 60, 7, 47, 30, 11, 15, 21, 48, 46, 52, 22, 44, 64, 4, 45, 51, 5, 14, 13 } } } } }, 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 { "22", "1 -0.65", "10 0.06", "11 -0.15", "12 -0.15", "13 0.66", "14 0.66", "15 -0.15", "16 -0.15", "17 -0.15", "2 -0.65", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.5", "33 0.5", "4 -0.57", "5 0.14", "8 -0.14", "9 0.06" } }, { 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 { 7, 10, 0 } }, { 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 1 3 13 anion", "3 2 4 14 anion", "5 5 6 7 9 10 hydrophobe", "6 8 11 12 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 1 } } }