PC-Compounds ::= { { id { id cid 46861528 }, 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, 51, 52, 53, 54, 55 }, element { s, o, o, n, n, n, n, n, c, c, c, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 20, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 23, 27, 12, 28, 9, 11, 12, 6, 10, 13, 7, 17, 18, 28, 48, 14, 35, 36, 12, 37, 38, 15, 16, 17, 21, 22, 23, 19, 39, 20, 40, 24, 19, 20, 41, 42, 25, 43, 27, 44, 45, 26, 46, 26, 47, 49, 50, 29, 30, 31, 32, 51, 33, 52, 34, 53, 34, 54, 55 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, 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, 51, 52, 53, 54, 55 }, conformers { { x { { 14199, 10, -4 }, { 23541, 10, -4 }, { -50807, 10, -4 }, { 14992, 10, -4 }, { 4854, 10, -3 }, { 59622, 10, -4 }, { 66024, 10, -4 }, { -37474, 10, -4 }, { 17043, 10, -4 }, { 39511, 10, -4 }, { 1495, 10, -4 }, { 25312, 10, -4 }, { 47456, 10, -4 }, { 1387, 10, -3 }, { -9369, 10, -4 }, { -631, 10, -4 }, { 58785, 10, -4 }, { -24484, 10, -4 }, { -22359, 10, -4 }, { -1362, 10, -3 }, { 37996, 10, -4 }, { 3932, 10, -4 }, { 20222, 10, -4 }, { 6108, 10, -3 }, { 40401, 10, -4 }, { 51722, 10, -4 }, { 3062, 10, -4 }, { -49506, 10, -4 }, { -6185, 10, -3 }, { -73805, 10, -4 }, { -6147, 10, -3 }, { -85382, 10, -4 }, { -73046, 10, -4 }, { -85002, 10, -4 }, { 11231, 10, -4 }, { 27399, 10, -4 }, { 43339, 10, -4 }, { 39823, 10, -4 }, { -8366, 10, -4 }, { 7591, 10, -4 }, { -30242, 10, -4 }, { -15125, 10, -4 }, { 29263, 10, -4 }, { -2272, 10, -4 }, { 28083, 10, -4 }, { 69837, 10, -4 }, { 33329, 10, -4 }, { -37942, 10, -4 }, { 53301, 10, -4 }, { -3573, 10, -4 }, { -74306, 10, -4 }, { -52501, 10, -4 }, { -9469, 10, -3 }, { -72778, 10, -4 }, { -9402, 10, -3 } }, y { { -37055, 10, -4 }, { 8103, 10, -4 }, { -1187, 10, -3 }, { -11798, 10, -4 }, { 3293, 10, -4 }, { 5211, 10, -4 }, { 15687, 10, -4 }, { 6413, 10, -4 }, { -26363, 10, -4 }, { -7491, 10, -4 }, { -712, 10, -3 }, { -281, 10, -3 }, { 12476, 10, -4 }, { -32163, 10, -4 }, { -15449, 10, -4 }, { 5717, 10, -4 }, { 20327, 10, -4 }, { 1897, 10, -4 }, { -1094, 10, -3 }, { 10225, 10, -4 }, { 14594, 10, -4 }, { -42127, 10, -4 }, { -28501, 10, -4 }, { 31043, 10, -4 }, { 25315, 10, -4 }, { 33398, 10, -4 }, { -45698, 10, -4 }, { -465, 10, -4 }, { 7176, 10, -4 }, { 417, 10, -3 }, { 17363, 10, -4 }, { 11354, 10, -4 }, { 24546, 10, -4 }, { 21542, 10, -4 }, { -31037, 10, -4 }, { -28874, 10, -4 }, { -12801, 10, -4 }, { -14194, 10, -4 }, { -25336, 10, -4 }, { 12364, 10, -4 }, { -17928, 10, -4 }, { 20229, 10, -4 }, { 8287, 10, -4 }, { -46543, 10, -4 }, { -21214, 10, -4 }, { 37369, 10, -4 }, { 27381, 10, -4 }, { 16039, 10, -4 }, { 41647, 10, -4 }, { -52977, 10, -4 }, { -3691, 10, -4 }, { 19803, 10, -4 }, { 9021, 10, -4 }, { 32422, 10, -4 }, { 27123, 10, -4 } }, z { { -28247, 10, -4 }, { 1981, 10, -3 }, { 7726, 10, -4 }, { 108, 10, -2 }, { 8134, 10, -4 }, { 15479, 10, -4 }, { 10401, 10, -4 }, { 133, 10, -3 }, { 10452, 10, -4 }, { 11312, 10, -4 }, { 8365, 10, -4 }, { 14326, 10, -4 }, { -1907, 10, -4 }, { -3028, 10, -4 }, { 11046, 10, -4 }, { 3337, 10, -4 }, { -263, 10, -4 }, { 3671, 10, -4 }, { 8698, 10, -4 }, { 99, 10, -3 }, { -11914, 10, -4 }, { -5252, 10, -4 }, { -14691, 10, -4 }, { -9015, 10, -4 }, { -20578, 10, -4 }, { -19172, 10, -4 }, { -18527, 10, -4 }, { 3408, 10, -4 }, { 211, 10, -4 }, { 6738, 10, -4 }, { -9308, 10, -4 }, { 3745, 10, -4 }, { -12301, 10, -4 }, { -5774, 10, -4 }, { 1848, 10, -3 }, { 12951, 10, -4 }, { 20095, 10, -4 }, { 2698, 10, -4 }, { 1537, 10, -3 }, { 873, 10, -4 }, { 11117, 10, -4 }, { -299, 10, -3 }, { -13076, 10, -4 }, { 2443, 10, -4 }, { -16046, 10, -4 }, { -8001, 10, -4 }, { -28574, 10, -4 }, { -1885, 10, -4 }, { -26074, 10, -4 }, { -2298, 10, -3 }, { 14225, 10, -4 }, { -14917, 10, -4 }, { 8832, 10, -4 }, { -19776, 10, -4 }, { -8118, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.05" }, value sval "02CB0CD800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1031393, 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 { 40703, 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 { "10319688 140 17773599304275336527", "10673678 19 18335144197725997097", "10906281 52 18408612469883400803", "11181472 205 17416971609333449105", "11621639 307 17467641829104804924", "12539765 74 18335143072766442307", "13150687 139 18272380771884306430", "13533116 47 17417238811875241923", "13540713 5 17057820511974454387", "13782708 43 10592039155467258665", "14117953 113 18410579470610945084", "14118638 360 17560520595980796673", "14294032 229 18268430316098627282", "15082195 135 18267595619121312223", "15392192 104 18341897399246240235", "15419008 145 17168687649590543828", "15475509 35 10375865255976175533", "15484559 13 18130788945355462558", "15840311 113 17749108872835874925", "17980427 23 17822854302736968647", "20554085 129 18273492398992267008", "20715895 44 18187083966535988528", "21583282 1 17846776295570471261", "21716022 299 16914830128720954230", "21792965 20 9798853554427629311", "25269216 80 17559947908840468173", "27425 322 18040997379623189834", "3411729 13 18260830380205658187", "345986 75 9727089607340612926", "34797466 226 18335987455279255013", "4093350 32 18341613664451885605", "4112364 45 16588318227358441391", "4169191 19 18260264132419499605", "439807 62 11815901163077827793", "44880568 143 18191863419845920949", "45377200 153 14907600373602825773", "46194498 28 18196651800740869863", "5109719 28 18187377532051424457", "57359948 33 18267302037412944805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66691, 10, -2 }, { 2113, 10, -2 }, { 499, 10, -2 }, { 194, 10, -2 }, { 3948, 10, -2 }, { 515, 10, -2 }, { -85, 10, -2 }, { -2641, 10, -2 }, { -147, 10, -2 }, { -567, 10, -2 }, { -422, 10, -2 }, { -236, 10, -2 }, { 73, 10, -2 }, { 25, 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 { 1456207, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3623, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.05" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 69, 150, 72, 111, 147, 142, 62, 11, 10, 58, 139, 68, 59, 17, 148, 65, 141, 91, 134, 63, 125, 110, 93, 149, 127, 30, 143, 137, 104, 129, 37, 3, 146, 24, 119, 132, 47, 103, 35, 28, 82, 26, 60, 57, 86, 64, 133, 29, 20, 51, 117, 108, 121, 112, 101, 52, 23, 115, 145, 45, 13, 87, 27, 12, 88, 70, 109, 56, 19, 90, 73, 131, 33, 66, 92, 99, 25, 135, 44, 6, 123, 107, 22, 106, 38, 34, 18, 98, 95, 16, 74, 75, 96, 21, 55, 76, 85, 94, 114, 41, 14, 48, 122, 118, 80, 97, 40, 61, 4, 9, 49, 50, 84, 130, 43, 136, 5, 54, 138, 36, 42, 89, 140, 77, 15, 124, 79, 105, 71, 31, 8, 2, 81, 39, 83, 102, 128, 100, 144, 113, 120, 46, 53, 32, 78, 116, 7, 67, 126 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.08", "10 0.32", "11 0.12", "12 0.57", "13 -0.15", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.23", "18 0.12", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.11", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.11", "28 0.54", "29 0.09", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.37", "49 0.15", "5 0.31", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.42", "7 -0.23", "8 -0.55", "9 0.48" } }, { 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 { 9, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 8 donor", "5 1 14 22 23 27 rings", "5 5 6 7 13 17 rings", "6 11 15 16 18 19 20 rings", "6 13 17 21 24 25 26 rings", "6 29 30 31 32 33 34 rings" } } }, count { heavy-atom 34, 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 2 } } }