PC-Compounds ::= { { id { id cid 155774 }, 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 }, element { o, o, o, o, o, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23 }, aid2 { 11, 12, 17, 44, 18, 19, 13, 24, 49, 9, 10, 13, 13, 15, 40, 14, 16, 41, 11, 25, 26, 12, 27, 28, 29, 30, 31, 32, 15, 33, 34, 35, 36, 17, 37, 38, 18, 39, 42, 43, 20, 21, 22, 45, 23, 46, 24, 47, 24, 48 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 17, above 2, top 16, bottom 18, below 39, 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 }, conformers { { x { { -44501, 10, -4 }, { 53352, 10, -4 }, { 28397, 10, -4 }, { -14524, 10, -4 }, { -22343, 10, -4 }, { -22637, 10, -4 }, { -4051, 10, -4 }, { 24132, 10, -4 }, { -33188, 10, -4 }, { -21563, 10, -4 }, { -46337, 10, -4 }, { -35275, 10, -4 }, { -13804, 10, -4 }, { 18253, 10, -4 }, { 5816, 10, -4 }, { 35995, 10, -4 }, { 42047, 10, -4 }, { 3229, 10, -3 }, { 15812, 10, -4 }, { 9948, 10, -4 }, { 8853, 10, -4 }, { -2873, 10, -4 }, { -3968, 10, -4 }, { -9831, 10, -4 }, { -29789, 10, -4 }, { -34496, 10, -4 }, { -14841, 10, -4 }, { -17442, 10, -4 }, { -50302, 10, -4 }, { -53809, 10, -4 }, { -34519, 10, -4 }, { -39245, 10, -4 }, { 25442, 10, -4 }, { 15543, 10, -4 }, { 8267, 10, -4 }, { 148, 10, -3 }, { 33593, 10, -4 }, { 43636, 10, -4 }, { 45694, 10, -4 }, { -332, 10, -3 }, { 26544, 10, -4 }, { 23786, 10, -4 }, { 37346, 10, -4 }, { 50119, 10, -4 }, { 15129, 10, -4 }, { 13368, 10, -4 }, { -7373, 10, -4 }, { -929, 10, -3 }, { -2568, 10, -3 } }, y { { 2965, 10, -4 }, { 2156, 10, -4 }, { 14213, 10, -4 }, { -27735, 10, -4 }, { 35878, 10, -4 }, { -12338, 10, -4 }, { -26059, 10, -4 }, { -20218, 10, -4 }, { -784, 10, -3 }, { -4478, 10, -4 }, { -5944, 10, -4 }, { -2492, 10, -4 }, { -22425, 10, -4 }, { -30213, 10, -4 }, { -36233, 10, -4 }, { -14291, 10, -4 }, { -3329, 10, -4 }, { 7996, 10, -4 }, { 19589, 10, -4 }, { 2455, 10, -3 }, { 20103, 10, -4 }, { 30026, 10, -4 }, { 25578, 10, -4 }, { 30541, 10, -4 }, { 1726, 10, -4 }, { -14837, 10, -4 }, { -8833, 10, -4 }, { 5192, 10, -4 }, { -15491, 10, -4 }, { -1545, 10, -4 }, { 4502, 10, -4 }, { -11946, 10, -4 }, { -38238, 10, -4 }, { -25608, 10, -4 }, { -41147, 10, -4 }, { -43779, 10, -4 }, { -10114, 10, -4 }, { -21972, 10, -4 }, { -7668, 10, -4 }, { -21594, 10, -4 }, { -24452, 10, -4 }, { 3912, 10, -4 }, { 15548, 10, -4 }, { 6434, 10, -4 }, { 24623, 10, -4 }, { 16237, 10, -4 }, { 33926, 10, -4 }, { 25905, 10, -4 }, { 35365, 10, -4 } }, z { { 8716, 10, -4 }, { -41, 10, -4 }, { -2289, 10, -4 }, { -15926, 10, -4 }, { -4007, 10, -4 }, { -591, 10, -4 }, { 4418, 10, -4 }, { 4017, 10, -4 }, { -97, 10, -2 }, { 11782, 10, -4 }, { -2302, 10, -4 }, { 18152, 10, -4 }, { -4793, 10, -4 }, { -481, 10, -3 }, { 1562, 10, -4 }, { -2004, 10, -4 }, { 6796, 10, -4 }, { 992, 10, -3 }, { -2715, 10, -4 }, { 8929, 10, -4 }, { -14793, 10, -4 }, { 8493, 10, -4 }, { -15228, 10, -4 }, { -3585, 10, -4 }, { -13845, 10, -4 }, { -18007, 10, -4 }, { 19151, 10, -4 }, { 8812, 10, -4 }, { 1353, 10, -4 }, { -8979, 10, -4 }, { 26539, 10, -4 }, { 22039, 10, -4 }, { -684, 10, -3 }, { -14389, 10, -4 }, { 11045, 10, -4 }, { -509, 10, -3 }, { -11869, 10, -4 }, { -3778, 10, -4 }, { 16175, 10, -4 }, { 13444, 10, -4 }, { 12972, 10, -4 }, { 15515, 10, -4 }, { 16054, 10, -4 }, { -8155, 10, -4 }, { 18473, 10, -4 }, { -2389, 10, -3 }, { 17582, 10, -4 }, { -24697, 10, -4 }, { -13129, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0002607E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 478234, 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 { 55829, 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 { "104564 63 18335416829380863032", "10708813 3 18198901603020092239", "11513181 2 17915456095456775599", "12422481 6 17977692839267665929", "12539773 59 17632291307023910807", "12553582 1 18337676429002935204", "12788726 201 18410009923413676976", "13075007 39 17896624931943865499", "13122387 1 16104730615271482070", "13140716 1 18264770046411321810", "13402501 40 18335979770575323758", "14178342 30 17474944810425086488", "14251757 17 17825928365797406157", "14765038 42 18199766888902150792", "14840074 17 18335433399665364728", "15420108 30 17987806198848512419", "17093844 170 18336818728328728872", "17357779 13 18335413543609490708", "19930381 70 18337666516403051871", "20621476 7 18410577266585768610", "21796203 349 18046662059550990608", "22113638 7 18267862963645114710", "25265897 201 17201386145672714742", "3014063 31 18338792308450084279", "3027735 51 18338793408172896945", "3052486 1 18190469255790659374", "474 4 18411418440279048123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44962, 10, -2 }, { 77, 10, -1 }, { 497, 10, -2 }, { 135, 10, -2 }, { 115, 10, -2 }, { 2, 10, -1 }, { -1, 10, -2 }, { -178, 10, -2 }, { 162, 10, -2 }, { 12, 10, -2 }, { -101, 10, -2 }, { -74, 10, -2 }, { 3, 10, -1 }, { -7, 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 { 912189, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2606, 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, 115, 41, 99, 145, 87, 52, 100, 30, 84, 78, 136, 97, 77, 32, 68, 42, 102, 75, 47, 120, 117, 144, 63, 82, 27, 83, 35, 74, 51, 9, 104, 140, 61, 91, 8, 113, 146, 62, 88, 124, 94, 67, 114, 79, 34, 98, 54, 143, 21, 18, 19, 126, 48, 147, 119, 37, 7, 66, 131, 112, 39, 95, 64, 10, 33, 133, 73, 107, 43, 38, 138, 108, 80, 26, 85, 22, 50, 105, 122, 25, 121, 53, 44, 58, 89, 5, 59, 70, 36, 14, 65, 129, 118, 55, 17, 93, 130, 71, 72, 127, 90, 56, 13, 128, 16, 139, 96, 142, 110, 28, 46, 125, 76, 49, 134, 23, 135, 2, 40, 92, 103, 137, 20, 132, 45, 60, 3, 6, 57, 106, 11, 24, 101, 109, 111, 123, 86, 12, 31, 116, 4, 81, 69, 15, 141, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.56", "10 0.3", "11 0.28", "12 0.28", "13 0.69", "14 0.27", "15 0.3", "16 0.27", "17 0.28", "18 0.28", "19 0.08", "2 -0.68", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.08", "3 -0.36", "4 -0.57", "40 0.37", "41 0.36", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.45", "5 -0.53", "6 -0.66", "7 -0.73", "8 -0.9", "9 0.3" } }, { 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 { 112, 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 2 donor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 7 donor", "1 8 cation", "1 8 donor", "6 1 6 9 10 11 12 rings", "6 19 20 21 22 23 24 rings" } } }, count { heavy-atom 24, 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 4 } } }