PC-Compounds ::= { { id { id cid 6437365 }, 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, 56, 57, 58, 59, 60, 61, 62 }, element { o, o, o, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 26, 26, 26, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 7, 8, 9, 10, 16, 17, 21, 27, 25, 30, 27, 8, 10, 11, 9, 31, 12, 13, 14, 32, 33, 34, 35, 36, 37, 38, 15, 39, 40, 41, 42, 19, 20, 17, 21, 22, 18, 43, 19, 23, 44, 45, 46, 47, 24, 48, 49, 50, 51, 52, 53, 25, 26, 28, 54, 55, 56, 28, 29, 57, 58, 59, 60, 61, 62 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 8, bottom 10, below 11, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 1, top 9, bottom 7, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 12, below 13, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 2, top 7, bottom 14, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 21, bottom 17, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 17, above 3, top 18, bottom 16, below 43, parity counterclockwise, type tetrahedral }, planar { left 13, ltop 9, lbottom 39, right 15, rtop 19, rbottom 20, parity same, type planar }, planar { left 18, ltop 17, lbottom 23, right 19, rtop 44, rbottom 15, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { -63995, 10, -4 }, { -55061, 10, -4 }, { 1691, 10, -3 }, { 31426, 10, -4 }, { 68041, 10, -4 }, { 41242, 10, -4 }, { -57804, 10, -4 }, { -50129, 10, -4 }, { -4709, 10, -3 }, { -5976, 10, -3 }, { -56977, 10, -4 }, { -51537, 10, -4 }, { -32748, 10, -4 }, { -51961, 10, -4 }, { -27716, 10, -4 }, { 19434, 10, -4 }, { 10133, 10, -4 }, { -4486, 10, -4 }, { -13338, 10, -4 }, { -35821, 10, -4 }, { 32255, 10, -4 }, { 13233, 10, -4 }, { -9393, 10, -4 }, { 44311, 10, -4 }, { 56277, 10, -4 }, { 46122, 10, -4 }, { 42377, 10, -4 }, { 55699, 10, -4 }, { 67404, 10, -4 }, { 72953, 10, -4 }, { -42725, 10, -4 }, { -70383, 10, -4 }, { -56686, 10, -4 }, { -47943, 10, -4 }, { -65662, 10, -4 }, { -62276, 10, -4 }, { -49938, 10, -4 }, { -46214, 10, -4 }, { -25902, 10, -4 }, { -41284, 10, -4 }, { -52879, 10, -4 }, { -55605, 10, -4 }, { 13479, 10, -4 }, { -9617, 10, -4 }, { -30407, 10, -4 }, { -45171, 10, -4 }, { -38029, 10, -4 }, { 9049, 10, -4 }, { 5305, 10, -4 }, { 20692, 10, -4 }, { -2632, 10, -4 }, { -19196, 10, -4 }, { -9209, 10, -4 }, { 49415, 10, -4 }, { 36915, 10, -4 }, { 53408, 10, -4 }, { 6778, 10, -3 }, { 76924, 10, -4 }, { 66638, 10, -4 }, { 81012, 10, -4 }, { 77196, 10, -4 }, { 65385, 10, -4 } }, y { { 13197, 10, -4 }, { -7111, 10, -4 }, { -20249, 10, -4 }, { 12357, 10, -4 }, { -6341, 10, -4 }, { 32523, 10, -4 }, { 15841, 10, -4 }, { 9871, 10, -4 }, { -4337, 10, -4 }, { 5307, 10, -4 }, { 30203, 10, -4 }, { -14069, 10, -4 }, { -6817, 10, -4 }, { 7855, 10, -4 }, { -15901, 10, -4 }, { -858, 10, -3 }, { -8341, 10, -4 }, { -6902, 10, -4 }, { -17045, 10, -4 }, { -25221, 10, -4 }, { -1683, 10, -4 }, { -959, 10, -3 }, { 7321, 10, -4 }, { -7545, 10, -4 }, { 693, 10, -4 }, { -22331, 10, -4 }, { 20437, 10, -4 }, { 13982, 10, -4 }, { 23358, 10, -4 }, { -10881, 10, -4 }, { 15375, 10, -4 }, { 4049, 10, -4 }, { 36473, 10, -4 }, { 3237, 10, -3 }, { 33286, 10, -4 }, { -13081, 10, -4 }, { -24506, 10, -4 }, { -1226, 10, -3 }, { -1273, 10, -4 }, { 9205, 10, -4 }, { -686, 10, -4 }, { 1678, 10, -3 }, { -365, 10, -3 }, { -27222, 10, -4 }, { -34555, 10, -4 }, { -28301, 10, -4 }, { -20598, 10, -4 }, { 46, 10, -4 }, { -17128, 10, -4 }, { -12469, 10, -4 }, { 13948, 10, -4 }, { 9029, 10, -4 }, { 10803, 10, -4 }, { -27363, 10, -4 }, { -27255, 10, -4 }, { -24275, 10, -4 }, { 27952, 10, -4 }, { 1822, 10, -3 }, { 31285, 10, -4 }, { -18026, 10, -4 }, { -255, 10, -3 }, { -15924, 10, -4 } }, z { { 13673, 10, -4 }, { -3537, 10, -4 }, { -5379, 10, -4 }, { -9, 10, -4 }, { 4487, 10, -4 }, { -2536, 10, -4 }, { 1045, 10, -4 }, { 1209, 10, -3 }, { 8297, 10, -4 }, { -9293, 10, -4 }, { -2289, 10, -4 }, { 19221, 10, -4 }, { 4889, 10, -4 }, { -22105, 10, -4 }, { -3692, 10, -4 }, { 2552, 10, -4 }, { -9034, 10, -4 }, { -6812, 10, -4 }, { -5868, 10, -4 }, { -12266, 10, -4 }, { 2111, 10, -4 }, { 16073, 10, -4 }, { -5679, 10, -4 }, { 3533, 10, -4 }, { 2841, 10, -4 }, { 5817, 10, -4 }, { -728, 10, -4 }, { 79, 10, -3 }, { -22, 10, -3 }, { -7971, 10, -4 }, { 17651, 10, -4 }, { -11638, 10, -4 }, { 6693, 10, -4 }, { -8078, 10, -4 }, { -8198, 10, -4 }, { 21202, 10, -4 }, { 16283, 10, -4 }, { 28626, 10, -4 }, { 1127, 10, -3 }, { -20115, 10, -4 }, { -28897, 10, -4 }, { -27286, 10, -4 }, { -18237, 10, -4 }, { -6908, 10, -4 }, { -14224, 10, -4 }, { -7516, 10, -4 }, { -21939, 10, -4 }, { 19187, 10, -4 }, { 16674, 10, -4 }, { 23579, 10, -4 }, { -11238, 10, -4 }, { -10195, 10, -4 }, { 469, 10, -3 }, { -3319, 10, -4 }, { 9077, 10, -4 }, { 13768, 10, -4 }, { -10151, 10, -4 }, { 1436, 10, -4 }, { 7296, 10, -4 }, { -6039, 10, -4 }, { -1368, 10, -3 }, { -14064, 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 "006239F500000007" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 94866, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45677, 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 18409175437016697547", "10066227 112 18411135827098366108", "10209105 3 18124596372295763830", "10554248 39 17988639649625910174", "11089746 13 17131827677060700378", "11456790 92 18187357741290394560", "12107183 9 18268424646942568650", "12166972 35 11095877185493046251", "12236239 1 18202283645506567746", "12422481 6 17821446872134827165", "12516196 113 10953458531553799102", "12596602 18 18260269655272234587", "13167372 99 18412544323411514800", "13690498 29 17200786980861235927", "13782708 43 11024109845644901980", "13785724 45 17981609261031591174", "14790565 3 18340487892977356390", "14849402 71 16371309816760826636", "14933364 13 18334860519589026754", "15183329 4 18342736312477641218", "15348495 7 18040721393534984075", "15461852 350 16056592188395320228", "1577012 14 18130790074557002856", "16114785 44 16878764034596116207", "17780758 139 13551195464309498885", "18927931 339 11530480017860648827", "19377110 9 12179841676171217286", "19958102 18 12031785868560302365", "20281389 69 18272369806014894466", "20511986 3 18201992253191648298", "21033650 10 14620532098846490291", "22122407 14 18340775917631845057", "22393880 68 12247406653119046755", "23559900 14 17703794665281089199", "2838139 119 18342173358572468821", "312425 54 17240484702025989059", "32027 91 17629499505093838943", "350125 39 18409448073019291172", "397830 11 17895204362477536995", "4073 2 18114466764008324354", "4144715 1 18261966257205881418", "4169191 19 18335136535583696564", "465052 167 11963387445282867770", "484985 159 10881399838658007057", "4938544 92 16009022853397294711", "5104073 3 18186517726226110371", "6086070 43 17346588712072233049", "6328613 192 18342175583091020288", "6608658 132 16558755585693397569" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58217, 10, -2 }, { 2106, 10, -2 }, { 283, 10, -2 }, { 135, 10, -2 }, { 725, 10, -2 }, { 14, 10, -1 }, { 3, 10, -2 }, { 833, 10, -2 }, { 1, 10, 0 }, { 52, 10, -2 }, { -25, 10, -2 }, { -225, 10, -2 }, { -28, 10, -2 }, { -8, 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 { 1237193, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3306, 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 { 7, 28, 27, 46, 44, 45, 39, 24, 21, 19, 25, 29, 6, 42, 53, 31, 37, 36, 4, 15, 17, 9, 33, 2, 32, 20, 34, 52, 30, 40, 18, 43, 35, 55, 13, 41, 47, 54, 11, 26, 5, 22, 14, 1, 10, 50, 3, 12, 8, 23, 16, 51, 38, 49, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.3", "10 0.38", "11 0.09", "13 -0.29", "15 -0.14", "16 0.09", "17 0.09", "18 -0.18", "19 -0.15", "2 -0.56", "20 0.14", "21 0.04", "22 0.09", "23 0.14", "24 -0.14", "25 0.08", "26 0.14", "27 0.71", "28 -0.12", "29 0.14", "3 -0.3", "30 0.28", "31 0.1", "39 0.15", "4 -0.23", "43 0.1", "44 0.15", "5 -0.36", "6 -0.57", "7 -0.04", "8 -0.05", "9 0.51" } }, { 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 { 64, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 20 hydrophobe", "1 23 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "6 1 2 7 8 9 10 rings", "6 4 21 24 25 27 28 rings" } } }, count { heavy-atom 30, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 2, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }