PC-Compounds ::= { { id { id cid 55467439 }, 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 { cl, s, o, o, o, o, o, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 16, 17, 17, 18, 18, 18, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 30, 31 }, aid2 { 15, 19, 22, 11, 24, 17, 20, 14, 30, 16, 20, 10, 16, 34, 19, 27, 11, 12, 13, 15, 32, 14, 33, 15, 17, 35, 36, 19, 20, 21, 23, 37, 25, 26, 27, 38, 41, 42, 43, 28, 39, 29, 40, 44, 31, 45, 31, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, double, single, single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -54339, 10, -4 }, { 23416, 10, -4 }, { -16117, 10, -4 }, { 18796, 10, -4 }, { -59047, 10, -4 }, { -9313, 10, -4 }, { 3722, 10, -3 }, { -8742, 10, -4 }, { 43489, 10, -4 }, { -21385, 10, -4 }, { -24908, 10, -4 }, { -30537, 10, -4 }, { -37582, 10, -4 }, { -46733, 10, -4 }, { -4321, 10, -3 }, { -3607, 10, -4 }, { 10576, 10, -4 }, { 39535, 10, -4 }, { 36703, 10, -4 }, { 32015, 10, -4 }, { 50008, 10, -4 }, { 13054, 10, -4 }, { 57226, 10, -4 }, { -16358, 10, -4 }, { 10353, 10, -4 }, { 7666, 10, -4 }, { 53601, 10, -4 }, { 2263, 10, -4 }, { -423, 10, -4 }, { -60491, 10, -4 }, { -3127, 10, -4 }, { -2843, 10, -3 }, { -40321, 10, -4 }, { -2543, 10, -4 }, { 10661, 10, -4 }, { 14023, 10, -4 }, { 52639, 10, -4 }, { 65426, 10, -4 }, { 14461, 10, -4 }, { 9594, 10, -4 }, { -26044, 10, -4 }, { -14304, 10, -4 }, { -8573, 10, -4 }, { 58911, 10, -4 }, { 153, 10, -4 }, { -4634, 10, -4 }, { -70992, 10, -4 }, { -5766, 10, -3 }, { -54406, 10, -4 }, { -9436, 10, -4 } }, y { { -18822, 10, -4 }, { 8001, 10, -4 }, { 8258, 10, -4 }, { -19295, 10, -4 }, { 6664, 10, -4 }, { -34988, 10, -4 }, { -29469, 10, -4 }, { -15571, 10, -4 }, { 15551, 10, -4 }, { -993, 10, -3 }, { 1908, 10, -4 }, { -1627, 10, -3 }, { 7409, 10, -4 }, { 1071, 10, -4 }, { -1077, 10, -3 }, { -2731, 10, -3 }, { -30077, 10, -4 }, { -83, 10, -2 }, { 4635, 10, -4 }, { -20207, 10, -4 }, { -10153, 10, -4 }, { 18748, 10, -4 }, { 831, 10, -4 }, { 4566, 10, -4 }, { 31714, 10, -4 }, { 14181, 10, -4 }, { 13358, 10, -4 }, { 40114, 10, -4 }, { 22581, 10, -4 }, { 16023, 10, -4 }, { 35546, 10, -4 }, { -25446, 10, -4 }, { 16639, 10, -4 }, { -10392, 10, -4 }, { -31176, 10, -4 }, { -39372, 10, -4 }, { -2009, 10, -3 }, { -373, 10, -4 }, { 35446, 10, -4 }, { 4127, 10, -4 }, { 7053, 10, -4 }, { -6116, 10, -4 }, { 10225, 10, -4 }, { 22248, 10, -4 }, { 50208, 10, -4 }, { 19019, 10, -4 }, { 19028, 10, -4 }, { 11561, 10, -4 }, { 24919, 10, -4 }, { 42082, 10, -4 } }, z { { -17411, 10, -4 }, { 14287, 10, -4 }, { 18096, 10, -4 }, { 101, 10, -4 }, { -219, 10, -3 }, { -8121, 10, -4 }, { 9428, 10, -4 }, { 5212, 10, -4 }, { -1408, 10, -4 }, { 3354, 10, -4 }, { 9835, 10, -4 }, { -505, 10, -3 }, { 7909, 10, -4 }, { -496, 10, -4 }, { -6977, 10, -4 }, { -432, 10, -4 }, { 4062, 10, -4 }, { -1296, 10, -4 }, { 2783, 10, -4 }, { 3407, 10, -4 }, { -10253, 10, -4 }, { 4494, 10, -4 }, { -14792, 10, -4 }, { 31867, 10, -4 }, { 887, 10, -3 }, { -7534, 10, -4 }, { -1011, 10, -3 }, { 1216, 10, -4 }, { -15188, 10, -4 }, { -12851, 10, -4 }, { -10812, 10, -4 }, { -10357, 10, -4 }, { 12961, 10, -4 }, { 11405, 10, -4 }, { 14966, 10, -4 }, { -602, 10, -4 }, { -13779, 10, -4 }, { -21777, 10, -4 }, { 18218, 10, -4 }, { -11166, 10, -4 }, { 36317, 10, -4 }, { 33079, 10, -4 }, { 37056, 10, -4 }, { -13347, 10, -4 }, { 4624, 10, -4 }, { -24544, 10, -4 }, { -13368, 10, -4 }, { -22434, 10, -4 }, { -10936, 10, -4 }, { -16765, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "034E5DAF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1103347, 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 { 45674, 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 { "10708813 3 18342745130045493712", "11513181 2 17486510203764947622", "12011746 2 18341899588735101036", "12107698 1 17824816755289241010", "12156800 1 17249731427132584097", "12166972 35 18130226081496422721", "12788726 201 18041839502514180544", "13402501 40 18335137574854687373", "13782708 43 14045743698874154020", "14068700 675 17988922292754467169", "14117953 113 18126277545772284935", "14840074 17 18337126582688597021", "14931854 50 18272096019499122646", "15183329 4 18411697652366714645", "15210252 30 18114183103204236532", "15420108 30 17483418330303276729", "1601671 61 18334853943793785832", "16067690 210 15358518767064411805", "17349148 13 17632025246584533581", "17492 54 18409738348109814746", "20764821 26 18192423070055968644", "21585483 110 18335414626395079949", "23559900 14 17988357190922457377", "350125 39 18263366889765791318", "463206 1 18411140272626842411", "513532 50 17988352763306825954", "6443956 14 18410007728274107261", "6669772 16 16769548650685884737", "70251023 43 18046063761710891274" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60438, 10, -2 }, { 1211, 10, -2 }, { 429, 10, -2 }, { 174, 10, -2 }, { 368, 10, -2 }, { 82, 10, -2 }, { -86, 10, -2 }, { -155, 10, -2 }, { 584, 10, -2 }, { -92, 10, -2 }, { 53, 10, -2 }, { 75, 10, -2 }, { 44, 10, -2 }, { -77, 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 { 1272024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 342, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 224, 125, 75, 215, 37, 6, 72, 7, 111, 52, 55, 48, 142, 190, 9, 200, 74, 202, 207, 76, 174, 149, 222, 66, 156, 221, 14, 47, 106, 67, 199, 16, 91, 193, 118, 182, 20, 191, 53, 151, 123, 15, 150, 196, 201, 217, 135, 61, 23, 89, 10, 129, 166, 169, 197, 194, 114, 178, 131, 43, 28, 27, 122, 90, 171, 136, 103, 59, 24, 183, 2, 155, 127, 138, 185, 36, 80, 163, 65, 159, 145, 18, 12, 25, 97, 115, 108, 26, 206, 49, 214, 205, 140, 110, 94, 128, 147, 204, 41, 219, 220, 64, 211, 223, 130, 22, 104, 208, 44, 87, 5, 105, 81, 175, 213, 141, 29, 73, 218, 212, 95, 83, 172, 180, 189, 58, 50, 161, 121, 70, 186, 198, 188, 79, 152, 181, 162, 98, 120, 46, 176, 187, 134, 11, 165, 60, 146, 177, 102, 117, 38, 119, 153, 39, 158, 34, 195, 30, 69, 154, 51, 17, 109, 71, 192, 144, 31, 93, 96, 126, 78, 77, 92, 112, 170, 56, 173, 133, 68, 107, 160, 85, 157, 84, 45, 40, 86, 101, 19, 88, 167, 168, 179, 57, 3, 54, 216, 100, 137, 21, 143, 32, 113, 99, 116, 4, 132, 209, 210, 13, 63, 148, 35, 124, 62, 42, 139, 184, 33, 8, 164, 203, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.12", "11 0.08", "12 -0.15", "13 -0.15", "14 0.08", "15 0.18", "16 0.57", "17 0.34", "18 0.09", "19 0.41", "2 -0.2", "20 0.63", "21 -0.15", "22 0.1", "23 -0.15", "24 0.28", "25 -0.15", "26 -0.15", "27 0.16", "28 -0.15", "29 -0.15", "3 -0.36", "30 0.28", "31 -0.15", "32 0.15", "33 0.15", "34 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.43", "40 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "50 0.15", "6 -0.57", "7 -0.57", "8 -0.55", "9 -0.62" } }, { 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 { 1, 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 { "9", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "1 9 acceptor", "6 10 11 12 13 14 15 rings", "6 22 25 26 28 29 31 rings", "6 9 18 19 21 23 27 rings" } } }, count { heavy-atom 31, 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 } } }