PC-Compounds ::= { { id { id cid 54691676 }, 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 }, element { s, s, s, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 13, 13, 15, 16, 16, 18, 18, 18, 22, 22, 23, 24, 24, 24 }, aid2 { 12, 14, 14, 18, 20, 23, 15, 30, 17, 19, 11, 17, 25, 19, 20, 29, 20, 22, 21, 12, 13, 15, 14, 21, 16, 17, 26, 19, 27, 28, 23, 24, 31, 32, 33, 34 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, double, single, triple, double, single, single, double, single, double, single, single, single, single, single, double, 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 }, conformers { { x { { -13777, 10, -4 }, { -566, 10, -4 }, { 29032, 10, -4 }, { -28147, 10, -4 }, { -3952, 10, -3 }, { 25036, 10, -4 }, { -27477, 10, -4 }, { 22939, 10, -4 }, { 34101, 10, -4 }, { -10922, 10, -4 }, { -21412, 10, -4 }, { -21861, 10, -4 }, { -1444, 10, -3 }, { -9733, 10, -4 }, { -28316, 10, -4 }, { -34208, 10, -4 }, { -34019, 10, -4 }, { 1488, 10, -3 }, { 21493, 10, -4 }, { 28816, 10, -4 }, { -12497, 10, -4 }, { 38694, 10, -4 }, { 36837, 10, -4 }, { 45065, 10, -4 }, { -27047, 10, -4 }, { -39319, 10, -4 }, { 12901, 10, -4 }, { 21655, 10, -4 }, { 19491, 10, -4 }, { -32939, 10, -4 }, { 39582, 10, -4 }, { 37439, 10, -4 }, { 51064, 10, -4 }, { 51673, 10, -4 } }, y { { 10293, 10, -4 }, { 34638, 10, -4 }, { -19118, 10, -4 }, { -15344, 10, -4 }, { -25469, 10, -4 }, { 22248, 10, -4 }, { -6234, 10, -4 }, { 6384, 10, -4 }, { -6529, 10, -4 }, { 24568, 10, -4 }, { 2042, 10, -4 }, { -1308, 10, -4 }, { 1414, 10, -3 }, { 19712, 10, -4 }, { -12988, 10, -4 }, { -21041, 10, -4 }, { -17862, 10, -4 }, { 28829, 10, -4 }, { 18868, 10, -4 }, { -5202, 10, -4 }, { 199, 10, -2 }, { -19476, 10, -4 }, { -27773, 10, -4 }, { -23277, 10, -4 }, { -361, 10, -3 }, { -30132, 10, -4 }, { 24698, 10, -4 }, { 37334, 10, -4 }, { 5012, 10, -4 }, { -23647, 10, -4 }, { -38164, 10, -4 }, { -25823, 10, -4 }, { -15012, 10, -4 }, { -31916, 10, -4 } }, z { { 1883, 10, -3 }, { 6879, 10, -4 }, { 15609, 10, -4 }, { 27572, 10, -4 }, { -17587, 10, -4 }, { -6008, 10, -4 }, { -13457, 10, -4 }, { 11192, 10, -4 }, { -6393, 10, -4 }, { -30089, 10, -4 }, { -4116, 10, -4 }, { 9259, 10, -4 }, { -6615, 10, -4 }, { 508, 10, -3 }, { 14045, 10, -4 }, { 5049, 10, -4 }, { -9643, 10, -4 }, { 14541, 10, -4 }, { 5259, 10, -4 }, { 557, 10, -3 }, { -19581, 10, -4 }, { -7832, 10, -4 }, { 3027, 10, -4 }, { -20593, 10, -4 }, { -23254, 10, -4 }, { 8036, 10, -4 }, { 24468, 10, -4 }, { 15805, 10, -4 }, { 20658, 10, -4 }, { 2923, 10, -3 }, { 4173, 10, -4 }, { -28019, 10, -4 }, { -24536, 10, -4 }, { -19356, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0342875C00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 382398, 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 { 45742, 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 { "10928967 22 18271818878003028270", "12156800 1 16684361491552229664", "12363563 72 18340196423675298378", "12553582 1 18338524023581989458", "12596599 1 17847068774084887234", "12633257 1 17416990377232509179", "12714826 92 18116157679467743168", "13383661 66 16543291289630569790", "13533116 47 18198913702665970379", "14251757 5 17909283386013145024", "150020 26 14403534686889630148", "15475509 8 18041270012100248287", "15635459 17 18045770445498061755", "15664445 248 17459749418111436805", "17809404 112 18053635046329922930", "20775530 9 18410014338244528598", "21285901 2 17827043463787535773", "21315764 21 16010700612766465474", "21315764 371 17265809997950828553", "22907989 373 17240771631474307263", "23559900 14 16446968396942586264", "23728640 28 17693939596648132304", "2818148 4 17988098754434671726", "3380486 77 15122638437504013445", "3737641 26 18268450060331922512", "58260988 647 18058991923099574157", "70251023 43 18411976966468804667" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46793, 10, -2 }, { 776, 10, -2 }, { 425, 10, -2 }, { 242, 10, -2 }, { 608, 10, -2 }, { 154, 10, -2 }, { -7, 10, -1 }, { -871, 10, -2 }, { -168, 10, -2 }, { 0, 10, 0 }, { -28, 10, -2 }, { -105, 10, -2 }, { 1, 10, -2 }, { 96, 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 { 972013, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 64, 35, 95, 111, 38, 12, 170, 68, 76, 32, 7, 120, 126, 109, 2, 75, 178, 157, 70, 125, 6, 29, 39, 24, 1, 107, 151, 50, 144, 127, 59, 175, 101, 163, 93, 153, 104, 8, 114, 91, 82, 17, 4, 56, 156, 43, 53, 60, 182, 100, 30, 41, 113, 48, 42, 10, 46, 167, 119, 9, 177, 136, 49, 173, 69, 181, 71, 13, 72, 176, 36, 155, 14, 85, 78, 143, 61, 62, 16, 22, 180, 23, 97, 116, 118, 5, 84, 28, 112, 34, 137, 131, 103, 79, 65, 102, 164, 142, 160, 139, 15, 174, 19, 183, 158, 154, 45, 51, 20, 37, 169, 47, 25, 122, 88, 26, 145, 105, 57, 172, 98, 11, 171, 54, 123, 31, 106, 96, 135, 133, 94, 179, 52, 124, 63, 148, 132, 81, 80, 108, 110, 185, 115, 66, 87, 33, 150, 99, 140, 184, 159, 21, 161, 138, 149, 168, 27, 77, 130, 134, 121, 129, 40, 186, 83, 166, 18, 165, 128, 117, 187, 86, 92, 58, 141, 67, 90, 146, 44, 89, 152, 162, 73, 147, 55, 74 } } } } }, 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 -0.08", "10 -0.56", "11 0.06", "12 -0.01", "13 0.02", "14 0.1", "15 0.12", "16 -0.14", "17 0.62", "18 0.29", "19 0.57", "2 -0.29", "20 0.44", "21 0.54", "22 0.05", "23 -0.11", "24 0.18", "25 0.37", "26 0.15", "29 0.37", "3 -0.08", "30 0.45", "31 0.15", "4 -0.53", "5 -0.57", "6 -0.57", "7 -0.49", "8 -0.49", "9 -0.57" } }, { 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 { 5, 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 { "9", "1 10 acceptor", "1 4 donor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "5 1 11 12 13 14 rings", "5 3 9 20 22 23 rings", "6 7 11 12 15 16 17 rings" } } }, count { heavy-atom 24, 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 45 } } }