PC-Compound ::= { id { id cid 53245615 }, 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, 63, 64, 65 }, element { o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 34, 35 }, aid2 { 15, 28, 23, 31, 25, 34, 8, 9, 12, 10, 11, 13, 12, 18, 16, 18, 11, 36, 37, 10, 38, 39, 40, 41, 42, 43, 14, 15, 17, 16, 19, 21, 20, 24, 44, 22, 23, 45, 25, 46, 26, 49, 27, 47, 48, 25, 26, 50, 51, 29, 30, 52, 53, 54, 32, 55, 33, 56, 57, 58, 59, 35, 60, 35, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, 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, 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, 63, 64, 65 }, conformers { { x { { -3575, 10, -3 }, { 50873, 10, -4 }, { 67345, 10, -4 }, { 43, 10, -2 }, { -23498, 10, -4 }, { 7641, 10, -4 }, { 29762, 10, -4 }, { -829, 10, -4 }, { -3879, 10, -4 }, { -18031, 10, -4 }, { -14934, 10, -4 }, { 13043, 10, -4 }, { -37364, 10, -4 }, { 26618, 10, -4 }, { -43291, 10, -4 }, { 34828, 10, -4 }, { -45263, 10, -4 }, { 16446, 10, -4 }, { 32025, 10, -4 }, { 48475, 10, -4 }, { -57117, 10, -4 }, { 10903, 10, -4 }, { 45697, 10, -4 }, { -5909, 10, -3 }, { 53928, 10, -4 }, { -65017, 10, -4 }, { -4219, 10, -4 }, { -42674, 10, -4 }, { -106, 10, -2 }, { -11756, 10, -4 }, { 4172, 10, -3 }, { -24519, 10, -4 }, { -25673, 10, -4 }, { 71952, 10, -4 }, { -32055, 10, -4 }, { 5683, 10, -4 }, { -1156, 10, -4 }, { -4234, 10, -4 }, { 54, 10, -3 }, { -24223, 10, -4 }, { -17852, 10, -4 }, { -14413, 10, -4 }, { -18834, 10, -4 }, { -41004, 10, -4 }, { 25291, 10, -4 }, { 55075, 10, -4 }, { 15097, 10, -4 }, { 14316, 10, -4 }, { -62428, 10, -4 }, { -65239, 10, -4 }, { -75784, 10, -4 }, { -35145, 10, -4 }, { -47639, 10, -4 }, { -49534, 10, -4 }, { -4835, 10, -4 }, { -6913, 10, -4 }, { 47554, 10, -4 }, { 34409, 10, -4 }, { 36982, 10, -4 }, { -29489, 10, -4 }, { -31543, 10, -4 }, { 82815, 10, -4 }, { 69552, 10, -4 }, { 67527, 10, -4 }, { -42892, 10, -4 } }, y { { 34282, 10, -4 }, { 28689, 10, -4 }, { 7053, 10, -4 }, { 8973, 10, -4 }, { 1203, 10, -3 }, { -13729, 10, -4 }, { -22183, 10, -4 }, { 17658, 10, -4 }, { 9253, 10, -4 }, { 4442, 10, -4 }, { 13037, 10, -4 }, { -145, 10, -3 }, { 1258, 10, -3 }, { 1236, 10, -4 }, { 2371, 10, -3 }, { -9787, 10, -4 }, { 1866, 10, -4 }, { -2348, 10, -3 }, { 14152, 10, -4 }, { -7492, 10, -4 }, { 24125, 10, -4 }, { -37257, 10, -4 }, { 16157, 10, -4 }, { 228, 10, -3 }, { 5322, 10, -4 }, { 13411, 10, -4 }, { -37742, 10, -4 }, { 45217, 10, -4 }, { -34741, 10, -4 }, { -41189, 10, -4 }, { 39232, 10, -4 }, { -3519, 10, -3 }, { -41638, 10, -4 }, { 981, 10, -3 }, { -38638, 10, -4 }, { 17533, 10, -4 }, { 28004, 10, -4 }, { 19528, 10, -4 }, { 3057, 10, -4 }, { 5807, 10, -4 }, { -625, 10, -3 }, { 313, 10, -3 }, { 19864, 10, -4 }, { -7041, 10, -4 }, { 22311, 10, -4 }, { -15861, 10, -4 }, { -42026, 10, -4 }, { -43263, 10, -4 }, { 32414, 10, -4 }, { -6079, 10, -4 }, { 13717, 10, -4 }, { 52704, 10, -4 }, { 42253, 10, -4 }, { 50015, 10, -4 }, { -32034, 10, -4 }, { -4352, 10, -3 }, { 48481, 10, -4 }, { 40601, 10, -4 }, { 37856, 10, -4 }, { -3284, 10, -3 }, { -44304, 10, -4 }, { 11005, 10, -4 }, { 1501, 10, -4 }, { 19085, 10, -4 }, { -38968, 10, -4 } }, z { { 7617, 10, -4 }, { -331, 10, -3 }, { 2403, 10, -4 }, { -685, 10, -3 }, { -4352, 10, -4 }, { -2827, 10, -4 }, { 1628, 10, -4 }, { 3781, 10, -4 }, { -1898, 10, -3 }, { -15715, 10, -4 }, { 7603, 10, -4 }, { -3976, 10, -4 }, { -2487, 10, -4 }, { -247, 10, -3 }, { 3475, 10, -4 }, { 414, 10, -4 }, { -6654, 10, -4 }, { -57, 10, -4 }, { -3717, 10, -4 }, { 1991, 10, -4 }, { 5273, 10, -4 }, { 1298, 10, -4 }, { -2092, 10, -4 }, { -4857, 10, -4 }, { 765, 10, -4 }, { 1106, 10, -4 }, { 2189, 10, -4 }, { 13603, 10, -4 }, { 14223, 10, -4 }, { -9031, 10, -4 }, { -6252, 10, -4 }, { 15039, 10, -4 }, { -8216, 10, -4 }, { 15616, 10, -4 }, { 382, 10, -3 }, { 126, 10, -2 }, { 146, 10, -4 }, { -22811, 10, -4 }, { -26872, 10, -4 }, { -24666, 10, -4 }, { -13273, 10, -4 }, { 12312, 10, -4 }, { 152, 10, -2 }, { -11183, 10, -4 }, { -6051, 10, -4 }, { 4225, 10, -4 }, { 10251, 10, -4 }, { -7226, 10, -4 }, { 982, 10, -3 }, { -8063, 10, -4 }, { 2508, 10, -4 }, { 16284, 10, -4 }, { 22906, 10, -4 }, { 654, 10, -3 }, { 23028, 10, -4 }, { -18476, 10, -4 }, { -6835, 10, -4 }, { 179, 10, -3 }, { -16032, 10, -4 }, { 24406, 10, -4 }, { -16956, 10, -4 }, { 15277, 10, -4 }, { 22325, 10, -4 }, { 19386, 10, -4 }, { 4449, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032C76AF00000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1645472, 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 { 56005, 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 { "10032420 55 18130488770270765913", "10050765 1 18193839465378554996", "10816530 23 18409171034105513832", "1100329 8 18410570717203753812", "11135609 187 18264194839301745989", "11513181 2 18201720622344388663", "11578080 2 17773294924570125002", "12107183 9 18334846187927057074", "12156800 1 18121749946078668019", "12788726 201 18048026664801874778", "1361 2 18336549300450278297", "13692114 37 18270104824910128487", "14394314 77 18412830201568350537", "14790565 3 18339927021914895197", "14904385 31 18409731751034546363", "15131766 46 15649050584531088238", "15347590 135 18200328636992723561", "15400415 2 18339362938174912945", "15664445 248 17478337435452464519", "15927050 60 18412825750659081383", "15968369 153 17913473912452505019", "16112460 7 18335978671364759858", "16993438 75 18263088863284388339", "17138139 8 17984671590019408151", "19319366 153 18271235028363171703", "19427546 62 18337395941668249033", "21133410 90 17416413276274776923", "21197605 99 18336555954289140867", "21236236 1 18264203793564954246", "22311459 1 18408602540425778028", "23576562 1 18116731788596085124", "244849 19 17988102044701900558", "350125 39 18119527889667289412", "3633792 109 18261941978636563221", "4058900 60 18266467507522992321", "4073 2 18411135879418539466", "4340502 62 18410014307963174589", "469060 322 15936960950832792847", "5080951 261 17970041517895063802", "5171179 24 17555443286641479187", "59755656 520 18335415768740128030", "6036956 94 17684937194866488797", "653340 110 18195243549356849370" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68275, 10, -2 }, { 1451, 10, -2 }, { 641, 10, -2 }, { 121, 10, -2 }, { 817, 10, -2 }, { 418, 10, -2 }, { -1, 10, -2 }, { -1383, 10, -2 }, { -292, 10, -2 }, { -542, 10, -2 }, { -133, 10, -2 }, { -34, 10, -2 }, { 0, 10, 0 }, { -117, 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 { 1492004, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3682, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 4, 78, 86, 31, 80, 56, 47, 29, 94, 54, 55, 66, 63, 40, 76, 35, 77, 53, 39, 84, 20, 58, 50, 7, 16, 91, 37, 17, 28, 52, 43, 95, 44, 97, 71, 38, 98, 64, 79, 88, 67, 92, 81, 19, 34, 10, 21, 12, 73, 75, 96, 89, 62, 11, 74, 60, 32, 45, 26, 65, 25, 72, 6, 46, 68, 8, 3, 70, 1, 42, 69, 85, 51, 22, 27, 57, 48, 59, 83, 87, 9, 49, 15, 18, 33, 23, 5, 93, 24, 82, 30, 41, 61, 14, 36, 90, 13, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "45", "1 -0.36", "10 0.37", "11 0.37", "12 0.41", "13 0.1", "15 0.08", "16 0.31", "17 -0.15", "18 0.48", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 0.29", "23 0.08", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.14", "28 0.28", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.28", "32 -0.15", "33 -0.15", "34 0.28", "35 -0.15", "4 -0.84", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.84", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "6 -0.62", "60 0.15", "61 0.15", "65 0.15", "7 -0.62", "8 0.37", "9 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 cation", "3 4 6 12 cation", "3 6 7 18 cation", "6 13 15 17 21 24 26 rings", "6 14 16 19 20 23 25 rings", "6 27 29 30 32 33 35 rings", "6 4 5 8 9 10 11 rings", "6 6 7 12 14 16 18 rings" } } }, count { heavy-atom 35, 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 } }