PC-Compounds ::= { { id { id cid 69878140 }, 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 }, element { br, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20 }, aid2 { 21, 7, 9, 11, 15, 8, 18, 6, 7, 22, 23, 8, 10, 24, 25, 12, 11, 26, 27, 13, 28, 29, 30, 14, 31, 14, 32, 33, 16, 17, 19, 34, 20, 35, 36, 37, 38, 21, 39, 21, 40 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 56966, 10, -4 }, { -11932, 10, -4 }, { 12089, 10, -4 }, { -16059, 10, -4 }, { -33512, 10, -4 }, { -31266, 10, -4 }, { -25855, 10, -4 }, { -22633, 10, -4 }, { -4415, 10, -4 }, { -37917, 10, -4 }, { 10278, 10, -4 }, { -2065, 10, -3 }, { -35936, 10, -4 }, { -27302, 10, -4 }, { 22243, 10, -4 }, { 21206, 10, -4 }, { 33634, 10, -4 }, { -7431, 10, -4 }, { 31558, 10, -4 }, { 43987, 10, -4 }, { 42948, 10, -4 }, { -44242, 10, -4 }, { -30644, 10, -4 }, { -29252, 10, -4 }, { -27729, 10, -4 }, { -5949, 10, -4 }, { -7777, 10, -4 }, { -44675, 10, -4 }, { 16245, 10, -4 }, { 13165, 10, -4 }, { -141, 10, -2 }, { -41114, 10, -4 }, { -25763, 10, -4 }, { 12347, 10, -4 }, { 34969, 10, -4 }, { 883, 10, -4 }, { -12978, 10, -4 }, { -3042, 10, -4 }, { 30585, 10, -4 }, { 52823, 10, -4 } }, y { { -21426, 10, -4 }, { 20622, 10, -4 }, { 16526, 10, -4 }, { -947, 10, -3 }, { 11465, 10, -4 }, { -1001, 10, -4 }, { 23505, 10, -4 }, { -10926, 10, -4 }, { 31551, 10, -4 }, { -2658, 10, -4 }, { 27798, 10, -4 }, { -2251, 10, -3 }, { -14244, 10, -4 }, { -24171, 10, -4 }, { 7922, 10, -4 }, { -562, 10, -3 }, { 12718, 10, -4 }, { -20111, 10, -4 }, { -14368, 10, -4 }, { 3971, 10, -4 }, { -9573, 10, -4 }, { 13762, 10, -4 }, { 9935, 10, -4 }, { 25817, 10, -4 }, { 3223, 10, -3 }, { 4039, 10, -3 }, { 33733, 10, -4 }, { 4996, 10, -4 }, { 36178, 10, -4 }, { 25508, 10, -4 }, { -30633, 10, -4 }, { -15535, 10, -4 }, { -33185, 10, -4 }, { -941, 10, -3 }, { 23229, 10, -4 }, { -21397, 10, -4 }, { -29409, 10, -4 }, { -17274, 10, -4 }, { -24893, 10, -4 }, { 7874, 10, -4 } }, z { { -4691, 10, -4 }, { -4112, 10, -4 }, { 964, 10, -3 }, { -1842, 10, -3 }, { -9846, 10, -4 }, { -1938, 10, -4 }, { -4297, 10, -4 }, { -6574, 10, -4 }, { 98, 10, -3 }, { 1021, 10, -3 }, { 1154, 10, -4 }, { 938, 10, -4 }, { 17722, 10, -4 }, { 13086, 10, -4 }, { 6384, 10, -4 }, { 9558, 10, -4 }, { -84, 10, -4 }, { -22388, 10, -4 }, { 6264, 10, -4 }, { -3379, 10, -4 }, { -206, 10, -4 }, { -10051, 10, -4 }, { -2032, 10, -3 }, { 5871, 10, -4 }, { -10664, 10, -4 }, { -5308, 10, -4 }, { 11184, 10, -4 }, { 13934, 10, -4 }, { 4916, 10, -4 }, { -9186, 10, -4 }, { -2015, 10, -4 }, { 27181, 10, -4 }, { 18946, 10, -4 }, { 14581, 10, -4 }, { -2465, 10, -4 }, { -15373, 10, -4 }, { -2405, 10, -3 }, { -3201, 10, -3 }, { 8799, 10, -4 }, { -8364, 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 "042A417C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 669365, 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 { 30451, 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 { "107951 10 17971753272947955101", "11014199 57 17767110274711516158", "12011746 2 18334007268891433285", "12156800 1 16814957140746035289", "12539773 59 17629209487616462483", "12553582 1 18410002269328222888", "12633257 1 17132119056453431028", "13402501 40 18198904716828995791", "13533116 47 17981047728537774715", "13726171 33 18053419627866485124", "14251757 5 18261956220025163116", "14279260 333 18043813088017608922", "15163728 17 16374635633709435701", "15721738 202 16662081185448213611", "17913733 40 17273389855973879360", "19930381 70 17542505380646949483", "20291156 8 18336828683778240440", "21403212 168 18127703634693426057", "21634736 98 18335417946573591288", "221357 26 18334577974881110322", "221490 88 18409169918168494312", "23379529 103 18339934727450357470", "23559900 14 18410003309359564272", "5283178 26 17918000481142533175", "6138700 20 18268139873715291653", "6287921 2 17680435742722811692", "7097593 13 17910680087681350225" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4205, 10, -1 }, { 98, 10, -1 }, { 354, 10, -2 }, { 148, 10, -2 }, { 1061, 10, -2 }, { 165, 10, -2 }, { -41, 10, -2 }, { -5, 10, 0 }, { 53, 10, -2 }, { -88, 10, -2 }, { 0, 10, 0 }, { -122, 10, -2 }, { -95, 10, -2 }, { 118, 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 { 861273, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2482, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 25, 38, 100, 21, 82, 36, 105, 127, 129, 7, 75, 42, 77, 33, 118, 101, 65, 112, 130, 119, 6, 60, 143, 145, 59, 23, 22, 88, 44, 74, 39, 24, 72, 146, 87, 140, 19, 16, 10, 76, 123, 41, 128, 96, 115, 81, 32, 29, 63, 121, 61, 4, 49, 137, 98, 43, 136, 120, 45, 37, 103, 116, 15, 31, 62, 106, 86, 91, 46, 57, 125, 107, 11, 69, 80, 113, 18, 144, 108, 85, 52, 147, 71, 109, 110, 8, 131, 99, 126, 9, 78, 55, 20, 53, 132, 93, 66, 68, 73, 94, 84, 117, 54, 139, 14, 51, 83, 12, 134, 133, 56, 79, 17, 27, 34, 28, 48, 111, 135, 3, 35, 89, 50, 90, 26, 92, 138, 40, 104, 102, 67, 70, 2, 64, 114, 58, 5, 124, 95, 97, 141, 142, 122, 47, 13, 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 { "29", "1 -0.11", "10 -0.15", "11 0.28", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "18 0.28", "19 -0.15", "2 -0.56", "20 -0.15", "21 0.11", "28 0.15", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "39 0.15", "4 -0.36", "40 0.15", "5 0.14", "6 -0.14", "7 0.28", "8 0.08", "9 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 { 8, 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 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "6 15 16 17 19 20 21 rings", "6 6 8 10 12 13 14 rings" } } }, count { heavy-atom 21, 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 } } }