PC-Compounds ::= { { id { id cid 16324405 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, o, o, n, n, n, c, c, c, 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, h, h, h, h, h, h, h, h }, charge { { aid 3, value -1 }, { aid 7, value 1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 26, 26, 27, 27, 27 }, aid2 { 16, 26, 27, 7, 7, 8, 16, 35, 20, 24, 41, 23, 9, 11, 28, 10, 29, 30, 12, 31, 32, 13, 14, 13, 33, 34, 15, 17, 36, 18, 37, 19, 18, 38, 39, 20, 21, 22, 23, 40, 25, 42, 25, 26, 43, 44, 45, 46, 47, 48, 49, 50 }, order { double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 11, below 28, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 6199, 10, -4 }, { -4365, 10, -4 }, { 60418, 10, -4 }, { 48368, 10, -4 }, { -6406, 10, -4 }, { 9089, 10, -4 }, { 4996, 10, -3 }, { -19227, 10, -4 }, { -25481, 10, -4 }, { -31574, 10, -4 }, { -28258, 10, -4 }, { -42762, 10, -4 }, { -39082, 10, -4 }, { -25575, 10, -4 }, { -47087, 10, -4 }, { 5359, 10, -4 }, { -3355, 10, -3 }, { -44307, 10, -4 }, { 17714, 10, -4 }, { 19266, 10, -4 }, { 27887, 10, -4 }, { 30988, 10, -4 }, { 39607, 10, -4 }, { 10243, 10, -4 }, { 41158, 10, -4 }, { -2457, 10, -4 }, { -16125, 10, -4 }, { -17491, 10, -4 }, { -33375, 10, -4 }, { -18041, 10, -4 }, { -23832, 10, -4 }, { -35552, 10, -4 }, { -45569, 10, -4 }, { -51577, 10, -4 }, { -6109, 10, -4 }, { -17197, 10, -4 }, { -55584, 10, -4 }, { -31367, 10, -4 }, { -50556, 10, -4 }, { 2645, 10, -3 }, { 806, 10, -4 }, { 32654, 10, -4 }, { 1182, 10, -3 }, { 18676, 10, -4 }, { 50153, 10, -4 }, { -11104, 10, -4 }, { -1564, 10, -4 }, { -24955, 10, -4 }, { -15331, 10, -4 }, { -17199, 10, -4 } }, y { { 4655, 10, -4 }, { -43925, 10, -4 }, { 16885, 10, -4 }, { 28817, 10, -4 }, { 4307, 10, -4 }, { -19811, 10, -4 }, { 18699, 10, -4 }, { 6681, 10, -4 }, { -6553, 10, -4 }, { -14099, 10, -4 }, { 1458, 10, -3 }, { -5907, 10, -4 }, { 8536, 10, -4 }, { 28194, 10, -4 }, { 1626, 10, -3 }, { 3492, 10, -4 }, { 35726, 10, -4 }, { 29762, 10, -4 }, { 128, 10, -3 }, { -10045, 10, -4 }, { 10802, 10, -4 }, { -1185, 10, -3 }, { 9002, 10, -4 }, { -31562, 10, -4 }, { -2325, 10, -4 }, { -39835, 10, -4 }, { -51767, 10, -4 }, { 12681, 10, -4 }, { -4517, 10, -4 }, { -1287, 10, -3 }, { -16247, 10, -4 }, { -23739, 10, -4 }, { -10609, 10, -4 }, { -6144, 10, -4 }, { 3064, 10, -4 }, { 33002, 10, -4 }, { 11761, 10, -4 }, { 46241, 10, -4 }, { 35622, 10, -4 }, { 19568, 10, -4 }, { -18496, 10, -4 }, { -20503, 10, -4 }, { -28964, 10, -4 }, { -37651, 10, -4 }, { -4055, 10, -4 }, { -33973, 10, -4 }, { -4869, 10, -3 }, { -46091, 10, -4 }, { -60967, 10, -4 }, { -54441, 10, -4 } }, z { { 25023, 10, -4 }, { 2553, 10, -4 }, { -7859, 10, -4 }, { 608, 10, -3 }, { 5565, 10, -4 }, { -3914, 10, -4 }, { -1167, 10, -4 }, { 11842, 10, -4 }, { 16414, 10, -4 }, { 4641, 10, -4 }, { 2621, 10, -4 }, { -1744, 10, -4 }, { -4054, 10, -4 }, { 401, 10, -4 }, { -12617, 10, -4 }, { 12825, 10, -4 }, { -8206, 10, -4 }, { -14709, 10, -4 }, { 4878, 10, -4 }, { -3118, 10, -4 }, { 5528, 10, -4 }, { -10462, 10, -4 }, { -1818, 10, -4 }, { -11961, 10, -4 }, { -9812, 10, -4 }, { -10932, 10, -4 }, { 4004, 10, -4 }, { 20875, 10, -4 }, { 2377, 10, -3 }, { 2141, 10, -3 }, { -2815, 10, -4 }, { 7999, 10, -4 }, { -11245, 10, -4 }, { 4788, 10, -4 }, { -452, 10, -3 }, { 5397, 10, -4 }, { -17698, 10, -4 }, { -9822, 10, -4 }, { -21384, 10, -4 }, { 11809, 10, -4 }, { 1775, 10, -4 }, { -16803, 10, -4 }, { -22492, 10, -4 }, { -8486, 10, -4 }, { -15666, 10, -4 }, { -14262, 10, -4 }, { -17332, 10, -4 }, { 922, 10, -4 }, { -1868, 10, -4 }, { 1455, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00F9173500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 800011, 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 { 55924, 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 18187923920284222749", "10675989 125 17978507529732953537", "10688039 33 17691127454021567626", "11370993 70 18410293566921558783", "11720765 8 17184452232027494220", "12422481 6 13335000674002756804", "12553582 1 17045162792039210139", "13402501 40 18057051417883788547", "14114206 34 16773518780894079977", "14468879 13 18188498969370727691", "15463212 79 18261668263689887835", "17980427 23 17530974613043266156", "21033648 144 18127695048758485904", "21033648 29 18342167895342913904", "21641784 216 17617674588459540084", "21859007 373 18335691695231476524", "22393880 68 18340211778141073294", "23559900 14 18051685555851566203", "238 59 18127968620726171255", "3472631 163 17676485012966639397", "469060 322 17761514868221770354", "633830 44 17487641670228765672", "7399639 24 18263099772611738907", "9925002 15 17760943130621965900", "9981440 41 18335134259456368299" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51723, 10, -2 }, { 1035, 10, -2 }, { 547, 10, -2 }, { 146, 10, -2 }, { 504, 10, -2 }, { 736, 10, -2 }, { -4, 10, -1 }, { -1133, 10, -2 }, { 36, 10, -1 }, { -123, 10, -2 }, { 113, 10, -2 }, { -41, 10, -2 }, { -8, 10, -2 }, { 201, 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 { 1100088, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2863, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 69, 47, 62, 38, 87, 32, 9, 86, 83, 40, 78, 81, 79, 59, 74, 37, 5, 39, 23, 61, 85, 60, 55, 7, 56, 19, 52, 10, 33, 70, 16, 72, 44, 66, 71, 43, 8, 2, 11, 91, 18, 6, 63, 84, 89, 90, 76, 54, 48, 80, 21, 77, 68, 14, 73, 65, 3, 30, 42, 45, 15, 27, 49, 4, 58, 24, 28, 75, 20, 29, 34, 67, 12, 31, 41, 53, 26, 22, 88, 50, 46, 13, 35, 25, 82, 64, 36, 57, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "11 -0.14", "12 0.14", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.54", "17 -0.15", "18 -0.15", "19 0.09", "2 -0.56", "20 0.1", "21 -0.15", "22 -0.15", "23 0.13", "24 0.37", "25 -0.15", "26 0.28", "27 0.28", "3 -0.52", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.52", "40 0.15", "41 0.4", "42 0.15", "45 0.15", "5 -0.73", "6 -0.87", "7 0.91", "8 0.44" } }, { 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 { 88, 10, -1 } }, { 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 anion", "1 4 acceptor", "1 5 donor", "1 6 cation", "1 6 donor", "6 11 13 14 15 17 18 rings", "6 19 20 21 22 23 25 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 27, 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 3 } } }