PC-Compounds ::= { { id { id cid 25953700 }, 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 }, element { s, o, o, o, o, o, n, c, 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 }, charge { { aid 4, value -1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 8, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 27, 30, 30, 30 }, aid2 { 9, 15, 10, 11, 29, 30, 28, 28, 29, 9, 16, 9, 12, 14, 12, 17, 13, 18, 31, 19, 20, 28, 32, 33, 16, 21, 22, 18, 34, 35, 24, 36, 25, 37, 26, 38, 27, 39, 24, 25, 29, 40, 41, 27, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, double, double, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { planar { left 8, ltop 9, lbottom 14, right 12, rtop 31, rbottom 10, parity opposite, type planar } }, 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 }, conformers { { x { { -45819, 10, -4 }, { 9466, 10, -4 }, { 67337, 10, -4 }, { -2727, 10, -3 }, { -4819, 10, -4 }, { 80505, 10, -4 }, { -3941, 10, -3 }, { -21456, 10, -4 }, { -34741, 10, -4 }, { -1021, 10, -4 }, { 2062, 10, -3 }, { -14846, 10, -4 }, { 32944, 10, -4 }, { -13332, 10, -4 }, { -58178, 10, -4 }, { -52842, 10, -4 }, { 3317, 10, -4 }, { 17371, 10, -4 }, { 4498, 10, -3 }, { 32885, 10, -4 }, { -71627, 10, -4 }, { -61287, 10, -4 }, { 56897, 10, -4 }, { 56956, 10, -4 }, { 44861, 10, -4 }, { -79768, 10, -4 }, { -74685, 10, -4 }, { -15335, 10, -4 }, { 69382, 10, -4 }, { 78917, 10, -4 }, { -19881, 10, -4 }, { -17024, 10, -4 }, { -2749, 10, -4 }, { -2822, 10, -4 }, { 24146, 10, -4 }, { 45355, 10, -4 }, { 23714, 10, -4 }, { -75664, 10, -4 }, { -57421, 10, -4 }, { 66222, 10, -4 }, { 44336, 10, -4 }, { -90208, 10, -4 }, { -81167, 10, -4 }, { 75675, 10, -4 }, { 85825, 10, -4 }, { 8382, 10, -3 } }, y { { 9009, 10, -4 }, { 8114, 10, -4 }, { -2626, 10, -3 }, { 11986, 10, -4 }, { 16346, 10, -4 }, { -7418, 10, -4 }, { -11814, 10, -4 }, { 4028, 10, -4 }, { -624, 10, -4 }, { 1666, 10, -3 }, { 15791, 10, -4 }, { 11903, 10, -4 }, { 8582, 10, -4 }, { -13, 10, -3 }, { -2629, 10, -4 }, { -13105, 10, -4 }, { 2971, 10, -3 }, { 29147, 10, -4 }, { 15523, 10, -4 }, { -5367, 10, -4 }, { -2496, 10, -4 }, { -23817, 10, -4 }, { -543, 10, -3 }, { 8518, 10, -4 }, { -12372, 10, -4 }, { -13218, 10, -4 }, { -23751, 10, -4 }, { 10401, 10, -4 }, { -12731, 10, -4 }, { -34557, 10, -4 }, { 15367, 10, -4 }, { -9709, 10, -4 }, { -194, 10, -3 }, { 38572, 10, -4 }, { 37545, 10, -4 }, { 26384, 10, -4 }, { -11129, 10, -4 }, { 5693, 10, -4 }, { -32095, 10, -4 }, { 14118, 10, -4 }, { -23223, 10, -4 }, { -13311, 10, -4 }, { -32004, 10, -4 }, { -44994, 10, -4 }, { -32838, 10, -4 }, { -3258, 10, -3 } }, z { { 10309, 10, -4 }, { 6836, 10, -4 }, { -119, 10, -4 }, { -26841, 10, -4 }, { -26704, 10, -4 }, { -1324, 10, -4 }, { -3496, 10, -4 }, { 28, 10, -3 }, { 1531, 10, -4 }, { 8126, 10, -4 }, { 5715, 10, -4 }, { 9577, 10, -4 }, { 4232, 10, -4 }, { -12135, 10, -4 }, { 7289, 10, -4 }, { -277, 10, -4 }, { 7842, 10, -4 }, { 6275, 10, -4 }, { 2988, 10, -4 }, { 4033, 10, -4 }, { 11325, 10, -4 }, { -392, 10, -3 }, { 1354, 10, -4 }, { 1551, 10, -4 }, { 2594, 10, -4 }, { 7586, 10, -4 }, { 63, 10, -4 }, { -23002, 10, -4 }, { -153, 10, -4 }, { -1536, 10, -4 }, { 18558, 10, -4 }, { -16029, 10, -4 }, { -10185, 10, -4 }, { 8648, 10, -4 }, { 5645, 10, -4 }, { 3104, 10, -4 }, { 4966, 10, -4 }, { 17199, 10, -4 }, { -9796, 10, -4 }, { 598, 10, -4 }, { 2492, 10, -4 }, { 10606, 10, -4 }, { -2751, 10, -4 }, { -1323, 10, -4 }, { 6771, 10, -4 }, { -11114, 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 "018C05A400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 816021, 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 { 50875, 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 { "10 15 16343704373663542953", "10299344 5 18341336659940102587", "10319688 67 14117516545486965119", "11387372 6 18410575119662056519", "11456790 92 17417264225375964475", "12013929 27 17970632892713177774", "12166972 35 18114185220686306428", "12422481 6 16630532808102579149", "12592606 108 18272086128453554003", "13248334 5 18125157392970216472", "13533116 47 18268992162572482001", "13540713 5 15696288910615949825", "13673619 4 18259701211607410557", "13685833 64 18412545431001420073", "13690498 29 18187639189832545597", "13782708 43 18187074070450939891", "14251764 30 18407757040761726916", "14347424 109 17774720960548307696", "14556957 393 15430324585497920327", "14767858 380 14201392794317419045", "15064986 96 16844455925032923214", "15198563 99 16732971008586404423", "15352257 5 18410576192817947634", "16994733 274 9583249322936671807", "18643901 69 18113339691258632087", "19246450 95 17489312928372282513", "19301679 30 17845664642544525556", "19841028 212 18411419501779256682", "20028762 73 18271527507906710674", "2026 5 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14620532107325207053", "54039377 194 18343025454957795910", "5470011 282 18040159526567546462", "5718773 13 18412544280604500794", "5776283 40 11097867305924043623", "6058803 2 15910485904694410381", "6327066 14 8142076564341658608", "6679774 75 17274836795404879094", "6691757 9 15267333025057068125", "7970288 3 18342173354457063978", "9896288 288 17415852296750904048" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58691, 10, -2 }, { 2371, 10, -2 }, { 307, 10, -2 }, { 146, 10, -2 }, { 578, 10, -2 }, { 8, 10, -1 }, { 146, 10, -2 }, { 2471, 10, -2 }, { -463, 10, -2 }, { 339, 10, -2 }, { -23, 10, -2 }, { -159, 10, -2 }, { -82, 10, -2 }, { 36, 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 { 128335, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3208, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 76, 102, 21, 60, 111, 116, 82, 115, 47, 97, 35, 89, 57, 129, 112, 72, 87, 127, 108, 128, 45, 120, 30, 125, 103, 99, 66, 117, 78, 109, 25, 73, 77, 100, 93, 123, 105, 65, 86, 113, 63, 121, 119, 24, 75, 37, 56, 68, 36, 70, 101, 81, 106, 71, 49, 79, 58, 83, 110, 80, 98, 114, 74, 69, 88, 22, 42, 53, 54, 11, 52, 124, 44, 18, 16, 96, 92, 84, 51, 64, 33, 90, 94, 55, 12, 61, 40, 5, 50, 8, 85, 10, 59, 39, 122, 43, 104, 38, 13, 46, 126, 107, 34, 118, 7, 6, 67, 31, 28, 32, 17, 20, 29, 41, 15, 14, 48, 95, 9, 19, 26, 91, 23, 62, 3, 27, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "10 0.09", "11 0.09", "12 -0.11", "13 0.05", "14 0.03", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.28", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.09", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.91", "29 0.63", "3 -0.43", "30 0.28", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.9", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "5 -0.9", "6 -0.57", "7 -0.57", "8 -0.09", "9 0.33" } }, { 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 { 7, 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 { "10", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 4 5 28 anion", "5 1 7 9 15 16 rings", "5 2 10 11 17 18 rings", "6 13 19 20 23 24 25 rings", "6 15 16 21 22 26 27 rings" } } }, count { heavy-atom 30, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }