PC-Compounds ::= { { id { id cid 3058746 }, 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 }, element { cl, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23 }, aid2 { 24, 11, 6, 9, 12, 7, 11, 14, 8, 9, 7, 8, 25, 26, 10, 15, 19, 20, 13, 17, 29, 16, 27, 28, 30, 31, 32, 18, 33, 21, 34, 35, 18, 36, 37, 22, 38, 23, 39, 40, 41, 42, 24, 43, 24, 44 }, order { single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, 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, 41, 42, 43, 44 }, conformers { { x { { 45616, 10, -4 }, { 22913, 10, -4 }, { -25709, 10, -4 }, { 128, 10, -3 }, { -19374, 10, -4 }, { -12531, 10, -4 }, { -4666, 10, -4 }, { -8785, 10, -4 }, { -29496, 10, -4 }, { 4302, 10, -4 }, { 15191, 10, -4 }, { -34399, 10, -4 }, { 20579, 10, -4 }, { -8246, 10, -4 }, { -43074, 10, -4 }, { 35838, 10, -4 }, { -47171, 10, -4 }, { -51534, 10, -4 }, { 13691, 10, -4 }, { 7764, 10, -4 }, { 40962, 10, -4 }, { 26453, 10, -4 }, { 20526, 10, -4 }, { 2987, 10, -3 }, { -10841, 10, -4 }, { 3059, 10, -4 }, { 1644, 10, -3 }, { 17231, 10, -4 }, { -30882, 10, -4 }, { -3376, 10, -4 }, { -15428, 10, -4 }, { -13132, 10, -4 }, { -46443, 10, -4 }, { 39298, 10, -4 }, { 40183, 10, -4 }, { -54368, 10, -4 }, { -619, 10, -2 }, { 11197, 10, -4 }, { 6, 10, -2 }, { 51892, 10, -4 }, { 37971, 10, -4 }, { 37066, 10, -4 }, { 33635, 10, -4 }, { 2305, 10, -3 } }, y { { -35852, 10, -4 }, { 13619, 10, -4 }, { 1443, 10, -4 }, { 19354, 10, -4 }, { -17247, 10, -4 }, { -452, 10, -4 }, { 8919, 10, -4 }, { -11842, 10, -4 }, { -914, 10, -3 }, { -17629, 10, -4 }, { 20817, 10, -4 }, { 11529, 10, -4 }, { 32021, 10, -4 }, { 27621, 10, -4 }, { -9427, 10, -4 }, { 32883, 10, -4 }, { 11187, 10, -4 }, { 301, 10, -4 }, { -13978, 10, -4 }, { -26951, 10, -4 }, { 43928, 10, -4 }, { -1961, 10, -3 }, { -32583, 10, -4 }, { -28911, 10, -4 }, { 13713, 10, -4 }, { 3358, 10, -4 }, { 41529, 10, -4 }, { 30258, 10, -4 }, { 19248, 10, -4 }, { 35997, 10, -4 }, { 31967, 10, -4 }, { 2178, 10, -3 }, { -17497, 10, -4 }, { 34725, 10, -4 }, { 2332, 10, -3 }, { 18699, 10, -4 }, { 247, 10, -4 }, { -6727, 10, -4 }, { -29922, 10, -4 }, { 44368, 10, -4 }, { 4216, 10, -3 }, { 5368, 10, -3 }, { -16646, 10, -4 }, { -39816, 10, -4 } }, z { { 431, 10, -4 }, { -11922, 10, -4 }, { -2688, 10, -4 }, { -5838, 10, -4 }, { 7841, 10, -4 }, { -5452, 10, -4 }, { -141, 10, -2 }, { 994, 10, -4 }, { 5529, 10, -4 }, { 867, 10, -4 }, { -5537, 10, -4 }, { -6758, 10, -4 }, { 3263, 10, -4 }, { 1538, 10, -4 }, { 9876, 10, -4 }, { 2989, 10, -4 }, { -2625, 10, -4 }, { 5974, 10, -4 }, { 1055, 10, -3 }, { -8952, 10, -4 }, { 12092, 10, -4 }, { 10416, 10, -4 }, { -9084, 10, -4 }, { 599, 10, -4 }, { -21768, 10, -4 }, { -19518, 10, -4 }, { -281, 10, -4 }, { 1355, 10, -3 }, { -13455, 10, -4 }, { 6547, 10, -4 }, { -5439, 10, -4 }, { 9361, 10, -4 }, { 16285, 10, -4 }, { -7252, 10, -4 }, { 6141, 10, -4 }, { -5643, 10, -4 }, { 9166, 10, -4 }, { 18265, 10, -4 }, { -16578, 10, -4 }, { 11734, 10, -4 }, { 22473, 10, -4 }, { 9002, 10, -4 }, { 18017, 10, -4 }, { -16795, 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 "002EAC3A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 563422, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30562, 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 { "1100329 8 17833838170590637377", "11763715 3 16987695958262344649", "12156800 1 16126428627295830832", "12236239 1 14691419760535292339", "12293681 160 17036672371891823365", "12422481 6 18116125897063610080", "12741549 16 17914319187411323994", "12788726 201 17471286254297642168", "12839892 36 17831021586982875851", "13140716 1 18264767838866547514", "13540713 4 18186238429736451237", "138480 1 18338517430870291636", "14363568 33 18411706474187005002", "14466204 15 18193554695481849305", "14955137 171 18340208466763784686", "15230672 131 18120095237984642660", "15420108 30 18197208359318639714", "15927050 60 18197499743349463614", "17357779 13 18051961533518109847", "20028762 73 17332823045869054183", "20510252 161 17612310753737549991", "20600515 1 17830749650685119519", "20691752 17 16371011806460841927", "20905425 154 18335152989508085231", "21033648 29 17557400112581313715", "212916 134 17983289619086857432", "21304253 13 18124316008443308601", "22182313 1 17676758817447686053", "2297311 6 18048045068874336246", "23352939 185 18269845216075879362", "23402539 116 18119805811915587119", "23419403 2 17969202487058779927", "23557571 272 17906454320988627190", "23558518 356 15600027264836145901", "23559900 14 18337667504171553659", "23728640 28 17471852984133553016", "3411729 13 18261391191233873593", "5104073 3 18335154085721596321", "532947 4 18341053012131939828", "5385378 56 18339372966981318457", "58807428 26 18049166858174839713", "5895379 119 17199412299463827345", "6287921 2 18201144486814026162", "69474 34 18336542703407112627", "7364860 26 18410018740638592215", "81228 2 17616544955988999459", "9862522 239 17972859621747194773", "9981440 41 18122062267573281961" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 47497, 10, -2 }, { 86, 10, -1 }, { 556, 10, -2 }, { 113, 10, -2 }, { 573, 10, -2 }, { 377, 10, -2 }, { 3, 10, -2 }, { -41, 10, -2 }, { -2, 10, 0 }, { -1059, 10, -2 }, { -73, 10, -2 }, { -15, 10, -2 }, { 4, 10, -2 }, { 142, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1011326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2667, 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, 61, 51, 41, 63, 5, 2, 38, 49, 6, 52, 23, 14, 20, 42, 46, 8, 37, 35, 40, 3, 32, 30, 16, 45, 13, 28, 36, 48, 4, 39, 55, 31, 17, 26, 44, 56, 58, 29, 53, 62, 43, 60, 47, 34, 22, 57, 15, 54, 19, 25, 59, 33, 11, 12, 7, 21, 50, 10, 24, 27, 9, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.18", "10 0.05", "11 0.57", "12 -0.18", "13 0.06", "14 0.3", "15 -0.11", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "22 -0.15", "23 -0.15", "24 0.18", "29 0.15", "3 0.33", "33 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.66", "43 0.15", "44 0.15", "5 -0.57", "6 -0.33", "7 0.48", "8 0.17", "9 0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 6, 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 2 acceptor", "1 21 hydrophobe", "3 3 5 9 cation", "5 3 5 6 8 9 rings", "6 10 19 20 22 23 24 rings", "6 3 9 12 15 17 18 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 1 } } }