PC-Compounds ::= { { id { id cid 70639309 }, 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, 34, 35, 36, 37 }, element { f, o, o, o, o, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 14, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21 }, aid2 { 10, 8, 15, 15, 22, 37, 22, 7, 8, 9, 23, 10, 11, 24, 25, 26, 27, 28, 12, 13, 29, 16, 30, 16, 31, 15, 17, 18, 32, 19, 22, 20, 33, 21, 34, 21, 35, 36 }, order { single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 7, top 8, bottom 9, below 23, parity any, type tetrahedral } }, 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, 34, 35, 36, 37 }, conformers { { x { { 22248, 10, -4 }, { -2533, 10, -4 }, { -16612, 10, -4 }, { -3866, 10, -4 }, { -7097, 10, -4 }, { 20802, 10, -4 }, { 25467, 10, -4 }, { 8179, 10, -4 }, { 31975, 10, -4 }, { 25913, 10, -4 }, { 29305, 10, -4 }, { 30197, 10, -4 }, { 33589, 10, -4 }, { -24587, 10, -4 }, { -14545, 10, -4 }, { 34036, 10, -4 }, { -22796, 10, -4 }, { -36165, 10, -4 }, { -32583, 10, -4 }, { -45954, 10, -4 }, { -44163, 10, -4 }, { -10812, 10, -4 }, { 18245, 10, -4 }, { 5236, 10, -4 }, { 9845, 10, -4 }, { 28861, 10, -4 }, { 41016, 10, -4 }, { 34668, 10, -4 }, { 29039, 10, -4 }, { 30535, 10, -4 }, { 3657, 10, -3 }, { 37363, 10, -4 }, { -37682, 10, -4 }, { -31351, 10, -4 }, { -54969, 10, -4 }, { -51788, 10, -4 }, { 4116, 10, -4 } }, y { { 2707, 10, -4 }, { -13162, 10, -4 }, { -24238, 10, -4 }, { 21674, 10, -4 }, { 1071, 10, -3 }, { -18133, 10, -4 }, { -4036, 10, -4 }, { -2198, 10, -3 }, { -28325, 10, -4 }, { 5688, 10, -4 }, { -837, 10, -4 }, { 18611, 10, -4 }, { 12086, 10, -4 }, { -5705, 10, -4 }, { -15295, 10, -4 }, { 21811, 10, -4 }, { 801, 10, -3 }, { -1048, 10, -3 }, { 16951, 10, -4 }, { -1539, 10, -4 }, { 12176, 10, -4 }, { 13306, 10, -4 }, { -18517, 10, -4 }, { -32225, 10, -4 }, { -21496, 10, -4 }, { -38285, 10, -4 }, { -25617, 10, -4 }, { -29079, 10, -4 }, { -8248, 10, -4 }, { 26182, 10, -4 }, { 1458, 10, -3 }, { 31875, 10, -4 }, { -21142, 10, -4 }, { 27666, 10, -4 }, { -5255, 10, -4 }, { 19136, 10, -4 }, { 25272, 10, -4 } }, z { { 24652, 10, -4 }, { 1089, 10, -4 }, { -13368, 10, -4 }, { -669, 10, -4 }, { -20316, 10, -4 }, { 5397, 10, -4 }, { 2119, 10, -4 }, { -244, 10, -3 }, { 2999, 10, -4 }, { 12109, 10, -4 }, { -10904, 10, -4 }, { 9076, 10, -4 }, { -13938, 10, -4 }, { -663, 10, -4 }, { -5081, 10, -4 }, { -3947, 10, -4 }, { -2463, 10, -4 }, { 5478, 10, -4 }, { 1877, 10, -4 }, { 9818, 10, -4 }, { 8017, 10, -4 }, { -8841, 10, -4 }, { 16068, 10, -4 }, { 154, 10, -4 }, { -13266, 10, -4 }, { 6333, 10, -4 }, { 8567, 10, -4 }, { -7592, 10, -4 }, { -18842, 10, -4 }, { 16854, 10, -4 }, { -24079, 10, -4 }, { -631, 10, -3 }, { 6957, 10, -4 }, { 513, 10, -4 }, { 146, 10, -2 }, { 1139, 10, -3 }, { -509, 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 "0435DECD00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 636687, 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 { 35579, 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 { "10165383 225 18340498853897653264", "10382601 240 17967810578964336600", "10498660 4 18267860760390046085", "12173636 292 18060411426670226551", "12553582 1 18262233429878179677", "12633257 1 18051702048884581857", "128993 33 18272085028398321476", "13140716 1 18337951195151156323", "13224815 77 18187642522399859589", "13583140 156 17023726932434036619", "14178342 30 18126831918712438922", "14223421 5 18187363190537996207", "14341114 328 17241049923806268728", "14386348 128 18413385440821092468", "14840074 17 16662624417629208476", "151778 21 18342465811163737267", "15238133 3 17631177372552992408", "18981168 100 18264749026661832406", "20691752 17 17821730528759601503", "21864079 5 18338797947889999240", "23559900 14 18116995477453514275", "2637199 183 18263379095609016734", "350125 39 18335988562769037126", "3797600 57 16880495940754162458", "4409770 3 16526363719815374774", "44154327 71 18409174311181293517", "49207404 50 18334022691697208155", "5104073 3 18336276648048524803", "57091435 65 18335136484338974576", "6442390 28 18266750253868018962", "7808743 9 18123754420342984968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 422, 10, 0 }, { 808, 10, -2 }, { 286, 10, -2 }, { 143, 10, -2 }, { 446, 10, -2 }, { 91, 10, -2 }, { 12, 10, -2 }, { -178, 10, -2 }, { 182, 10, -2 }, { -165, 10, -2 }, { -26, 10, -2 }, { -68, 10, -2 }, { -28, 10, -2 }, { -41, 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 { 903943, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2341, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 115, 104, 28, 70, 120, 8, 127, 85, 94, 62, 111, 124, 56, 18, 24, 17, 108, 87, 37, 77, 101, 69, 100, 72, 123, 58, 45, 34, 96, 88, 3, 7, 116, 110, 51, 46, 10, 121, 84, 31, 55, 22, 107, 103, 59, 97, 50, 105, 75, 25, 117, 89, 43, 57, 38, 68, 61, 76, 125, 9, 23, 49, 6, 78, 106, 42, 16, 11, 5, 35, 74, 29, 33, 27, 126, 86, 82, 2, 20, 122, 99, 54, 26, 14, 60, 91, 79, 98, 19, 40, 32, 53, 36, 63, 71, 109, 39, 48, 90, 4, 15, 47, 52, 81, 80, 13, 73, 102, 83, 41, 118, 92, 64, 66, 30, 119, 114, 65, 44, 93, 113, 21, 112, 95, 12, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.19", "10 0.19", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.09", "15 0.63", "16 -0.15", "17 0.09", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 0.63", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.65", "5 -0.57", "6 0.14", "7 -0.14", "8 0.28" } }, { 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 { 6, 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 { "7", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 9 hydrophobe", "3 4 5 22 anion", "6 14 17 18 19 20 21 rings", "6 7 10 11 12 13 16 rings" } } }, count { heavy-atom 22, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }