PC-Compounds ::= { { id { id cid 63257077 }, 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 }, element { f, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19 }, aid2 { 15, 16, 9, 8, 9, 22, 10, 30, 31, 7, 9, 20, 21, 11, 12, 10, 13, 14, 16, 23, 17, 24, 15, 25, 18, 26, 18, 19, 19, 27, 28, 29 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, 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 }, conformers { { x { { 4237, 10, -3 }, { -43867, 10, -4 }, { -271, 10, -4 }, { 8542, 10, -4 }, { 26291, 10, -4 }, { -13868, 10, -4 }, { -25998, 10, -4 }, { 21553, 10, -4 }, { -1174, 10, -4 }, { 30238, 10, -4 }, { -29329, 10, -4 }, { -34009, 10, -4 }, { 25652, 10, -4 }, { 43023, 10, -4 }, { 38436, 10, -4 }, { -40673, 10, -4 }, { -45351, 10, -4 }, { 47121, 10, -4 }, { -48685, 10, -4 }, { -15354, 10, -4 }, { -1257, 10, -3 }, { 6126, 10, -4 }, { -23156, 10, -4 }, { -31514, 10, -4 }, { 19592, 10, -4 }, { 49894, 10, -4 }, { -51586, 10, -4 }, { 57073, 10, -4 }, { -57514, 10, -4 }, { 32796, 10, -4 }, { 17151, 10, -4 } }, y { { -22391, 10, -4 }, { 18561, 10, -4 }, { -17439, 10, -4 }, { 4135, 10, -4 }, { 26448, 10, -4 }, { -447, 10, -4 }, { -1336, 10, -4 }, { 3014, 10, -4 }, { -58, 10, -2 }, { 13928, 10, -4 }, { 9241, 10, -4 }, { -1275, 10, -3 }, { -9253, 10, -4 }, { 12575, 10, -4 }, { -10607, 10, -4 }, { 8406, 10, -4 }, { -13585, 10, -4 }, { 308, 10, -4 }, { -3007, 10, -4 }, { -6241, 10, -4 }, { 9901, 10, -4 }, { 13298, 10, -4 }, { 18175, 10, -4 }, { -21069, 10, -4 }, { -18187, 10, -4 }, { 20996, 10, -4 }, { -22473, 10, -4 }, { -752, 10, -4 }, { -3655, 10, -4 }, { 34195, 10, -4 }, { 27885, 10, -4 } }, z { { 12552, 10, -4 }, { 17271, 10, -4 }, { -5671, 10, -4 }, { -8549, 10, -4 }, { -8129, 10, -4 }, { -16025, 10, -4 }, { -7398, 10, -4 }, { -3094, 10, -4 }, { -9446, 10, -4 }, { -2902, 10, -4 }, { 1065, 10, -4 }, { -7784, 10, -4 }, { 2129, 10, -4 }, { 2512, 10, -4 }, { 7546, 10, -4 }, { 9139, 10, -4 }, { 293, 10, -4 }, { 7738, 10, -4 }, { 8753, 10, -4 }, { -25235, 10, -4 }, { -19425, 10, -4 }, { -12168, 10, -4 }, { 1472, 10, -4 }, { -14318, 10, -4 }, { 2383, 10, -4 }, { 2727, 10, -4 }, { -3, 10, -4 }, { 11954, 10, -4 }, { 15043, 10, -4 }, { -7868, 10, -4 }, { -12149, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03C539F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 601919, 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 { 30449, 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 { "10354089 29 18410293636020745896", "10366900 7 17603589659676578428", "10498660 4 15051730850907484569", "11046707 91 13334735734792456573", "11370993 144 18040997298139376601", "11552529 35 18193556902926156267", "12107183 9 18051131384869184235", "12236239 1 18273495685079935656", "12363563 72 15502378924134701285", "12403259 118 18202562861230241057", "12507557 5 18409440397585841549", "12596602 18 18412543244847131914", "12633257 1 18335423430819385059", "12644460 14 18113334245820245404", "12670546 56 18271235109988590702", "12707595 3 14562535097726023101", "12969540 114 14261350237106005141", "13167823 11 18410855481698294699", "13533116 47 18259983812171384443", "13675066 3 17704070677048304070", "13914758 101 18113889430831303677", "14251758 9 17560522785691236142", "14252887 29 17530959190221393588", "14341114 176 18408889537653842634", "14341114 328 18343591758731665825", "14386348 63 16008744719124398483", "14739800 52 17773301547478267216", "14849402 71 18194678388377024952", "15880784 105 17822292431094222875", "17870717 6 13334732406398615067", "1813 80 16805044003802366942", "18222031 100 15791733022492206383", "19050596 39 18412265051536625789", "19078846 21 17988639709723790224", "193927 3 15502384404534115031", "20432913 95 17675922105598367571", "20645477 56 15554446335901620887", "20715895 44 17911525294623331793", "20739085 24 18337113376275942356", "20871999 31 10881405331140469951", "21065198 48 18411981373141465399", "22854114 59 18260545649427394431", "23503953 91 18342454829106265731", "23557571 272 14979671169257007637", "23559900 14 13262678192172960479", "314173 85 15936408927407170989", "341906 21 17203890755697986417", "38570 142 17974028411867778212", "4028521 119 14405188356852035235", "5104073 3 18412260631698884667", "5352402 22 17748827397373821986", "633830 44 18131354094004871238", "960060 61 9007059058508303858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36063, 10, -2 }, { 1175, 10, -2 }, { 196, 10, -2 }, { 127, 10, -2 }, { 165, 10, -2 }, { 31, 10, -2 }, { -5, 10, -2 }, { 13, 10, -2 }, { -489, 10, -2 }, { -101, 10, -2 }, { -25, 10, -2 }, { 63, 10, -2 }, { 1, 10, -1 }, { -188, 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 { 774066, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1984, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 32, 54, 29, 78, 97, 52, 46, 20, 63, 14, 80, 13, 70, 2, 102, 87, 40, 99, 11, 77, 75, 79, 83, 18, 44, 81, 19, 69, 15, 23, 27, 30, 57, 86, 12, 53, 56, 66, 101, 85, 59, 25, 84, 9, 90, 24, 41, 6, 8, 45, 82, 39, 58, 31, 36, 95, 76, 10, 43, 64, 67, 17, 7, 100, 73, 16, 62, 47, 60, 91, 55, 51, 50, 68, 22, 5, 42, 96, 3, 72, 93, 21, 88, 89, 49, 71, 4, 34, 61, 65, 74, 94, 98, 33, 37, 48, 26, 38, 35, 92, 28 } } } } }, 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 -0.19", "10 0.1", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.19", "16 0.19", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.19", "22 0.37", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.4", "31 0.4", "4 -0.55", "5 -0.9", "6 0.2", "7 -0.14", "8 0.12", "9 0.57" } }, { 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 { "6", "1 3 acceptor", "1 4 donor", "1 5 cation", "1 5 donor", "6 7 11 12 16 17 19 rings", "6 8 10 13 14 15 18 rings" } } }, count { heavy-atom 19, 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 3 } } }