PC-Compounds ::= { { id { id cid 66878885 }, 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, 38, 39 }, element { s, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 5, 9, 6, 9, 12, 7, 18, 29, 9, 11, 11, 7, 20, 21, 22, 23, 10, 11, 24, 25, 13, 14, 26, 27, 28, 16, 30, 17, 31, 16, 17, 19, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, 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, 34, 35, 36, 37, 38, 39 }, conformers { { x { { 16572, 10, -4 }, { 31762, 10, -4 }, { 33245, 10, -4 }, { 9737, 10, -4 }, { 1146, 10, -4 }, { 3481, 10, -3 }, { 30382, 10, -4 }, { -1349, 10, -3 }, { 19835, 10, -4 }, { -22589, 10, -4 }, { -427, 10, -4 }, { 42551, 10, -4 }, { -33514, 10, -4 }, { -20189, 10, -4 }, { -39642, 10, -4 }, { -42041, 10, -4 }, { -28716, 10, -4 }, { 29329, 10, -4 }, { -4876, 10, -3 }, { 45546, 10, -4 }, { 29734, 10, -4 }, { 19627, 10, -4 }, { 35559, 10, -4 }, { -11207, 10, -4 }, { -18576, 10, -4 }, { 5123, 10, -3 }, { 39155, 10, -4 }, { 45992, 10, -4 }, { 43217, 10, -4 }, { -35492, 10, -4 }, { -11725, 10, -4 }, { -50508, 10, -4 }, { -26734, 10, -4 }, { 31483, 10, -4 }, { 34849, 10, -4 }, { 18588, 10, -4 }, { -45196, 10, -4 }, { -58963, 10, -4 }, { -49296, 10, -4 } }, y { { -27421, 10, -4 }, { -6829, 10, -4 }, { 29888, 10, -4 }, { -9573, 10, -4 }, { -29003, 10, -4 }, { 5473, 10, -4 }, { 17656, 10, -4 }, { -17143, 10, -4 }, { -132, 10, -2 }, { -6876, 10, -4 }, { -18773, 10, -4 }, { -11683, 10, -4 }, { -10823, 10, -4 }, { 6675, 10, -4 }, { 12333, 10, -4 }, { -1218, 10, -4 }, { 16278, 10, -4 }, { 41633, 10, -4 }, { 22606, 10, -4 }, { 5972, 10, -4 }, { 5219, 10, -4 }, { 16984, 10, -4 }, { 1776, 10, -3 }, { -1447, 10, -3 }, { -26857, 10, -4 }, { -4999, 10, -4 }, { -121, 10, -2 }, { -21583, 10, -4 }, { 30388, 10, -4 }, { -21343, 10, -4 }, { 9888, 10, -4 }, { -4416, 10, -4 }, { 26805, 10, -4 }, { 50656, 10, -4 }, { 42305, 10, -4 }, { 41581, 10, -4 }, { 25621, 10, -4 }, { 18741, 10, -4 }, { 31483, 10, -4 } }, z { { -9826, 10, -4 }, { -182, 10, -3 }, { 517, 10, -3 }, { 6811, 10, -4 }, { -3534, 10, -4 }, { 5776, 10, -4 }, { -2221, 10, -4 }, { 12375, 10, -4 }, { -79, 10, -3 }, { 6529, 10, -4 }, { 4865, 10, -4 }, { -10673, 10, -4 }, { -1192, 10, -4 }, { 8811, 10, -4 }, { -4354, 10, -4 }, { -6633, 10, -4 }, { 3369, 10, -4 }, { -2498, 10, -4 }, { -10166, 10, -4 }, { 7995, 10, -4 }, { 15508, 10, -4 }, { -428, 10, -3 }, { -11896, 10, -4 }, { 2278, 10, -3 }, { 12982, 10, -4 }, { -10444, 10, -4 }, { -21079, 10, -4 }, { -7496, 10, -4 }, { 7241, 10, -4 }, { -3067, 10, -4 }, { 14824, 10, -4 }, { -12649, 10, -4 }, { 5206, 10, -4 }, { 3308, 10, -4 }, { -11929, 10, -4 }, { -4623, 10, -4 }, { -20065, 10, -4 }, { -11136, 10, -4 }, { -3771, 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 "03FC7DA500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 38688, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 30686, 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 { "10498660 4 18336826377776025517", "10871710 139 17042049533607415380", "11221954 11 18263370342191503824", "11370993 70 18338230586905262944", "12100795 323 18117269474708099020", "12403260 363 18340761619880895098", "12596602 18 13840566028906894469", "12769317 202 18190448364568701461", "13402501 40 18261391096676209804", "13583140 156 18113059354612071682", "14250199 8 18270685259975715467", "14251764 38 18335978778422450349", "14466204 15 18336539418453424738", "14468879 13 18117559754171964121", "14957384 54 18261661692822097352", "15003188 100 18410848859053767053", "15806764 133 18194713464641045402", "17834072 32 18410011039609236705", "18186145 218 18200887205156245074", "19930381 70 18411417349583948337", "20567600 299 18342173315443740056", "20621476 13 18410572903026161532", "21475661 188 18334007302739747900", "21709351 56 18342454824753562462", "21860390 5 18270966730725953348", "22749437 52 18337111279794299216", "23227448 37 18409726266640766935", "23557571 272 18041861566077619643", "23559900 14 18341889654364969138", "26353 1 16981001976606046926", "3060560 45 18201156534292568430", "3117164 225 8718274610934009111", "345986 75 16883548962807552994", "351380 180 18409725136658452370", "4028521 119 18336828572536215655", "43658 37 18340481257115707953", "474 4 18411135809987049353", "5262128 65 17843697559875421383", "5312510 48 18264481781482369045", "53794403 172 18261681449440388509", "54672768 99 18409166636412982072", "5939293 188 18337105662340520832", "9709674 26 18410296955492278723", "9981440 41 18264480861746827938" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37494, 10, -2 }, { 936, 10, -2 }, { 416, 10, -2 }, { 105, 10, -2 }, { 365, 10, -2 }, { 338, 10, -2 }, { 2, 10, -2 }, { 583, 10, -2 }, { 261, 10, -2 }, { -389, 10, -2 }, { 54, 10, -2 }, { 19, 10, -2 }, { -22, 10, -2 }, { 136, 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 { 758395, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2229, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 31, 132, 109, 151, 122, 113, 99, 21, 38, 67, 28, 148, 87, 77, 84, 45, 41, 96, 125, 142, 124, 82, 16, 50, 9, 110, 116, 129, 136, 13, 72, 20, 81, 7, 134, 127, 91, 60, 51, 52, 140, 47, 139, 49, 123, 145, 111, 27, 8, 24, 141, 19, 133, 35, 44, 149, 150, 80, 89, 130, 53, 114, 126, 65, 34, 128, 61, 119, 71, 68, 147, 69, 95, 90, 2, 33, 100, 121, 85, 76, 115, 107, 56, 64, 92, 105, 62, 106, 94, 54, 78, 138, 5, 40, 12, 73, 102, 58, 59, 101, 135, 23, 14, 63, 26, 36, 18, 10, 79, 74, 3, 131, 37, 83, 118, 103, 46, 120, 117, 143, 75, 112, 88, 104, 11, 70, 4, 32, 144, 48, 39, 86, 66, 22, 55, 29, 15, 137, 97, 42, 17, 25, 93, 43, 57, 146, 6, 98, 108, 30 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 0.18", "10 -0.14", "11 0.34", "12 0.37", "13 -0.15", "14 -0.15", "15 -0.14", "16 -0.15", "17 -0.15", "18 0.27", "19 0.14", "2 -0.82", "29 0.36", "3 -0.9", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.51", "6 0.37", "7 0.27", "8 0.32", "9 0.46" } }, { 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 { "6", "1 3 cation", "1 3 donor", "3 2 4 9 cation", "3 4 5 11 cation", "5 1 4 5 9 11 rings", "6 10 13 14 15 16 17 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 1 } } }