PC-Compounds ::= { { id { id cid 11259 }, 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 }, element { s, o, o, o, n, n, n, 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, 1, 1, 2, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 21 }, aid2 { 3, 4, 6, 15, 14, 8, 14, 33, 14, 34, 18, 41, 42, 9, 10, 22, 11, 23, 24, 12, 25, 26, 13, 27, 28, 13, 29, 30, 31, 32, 16, 17, 18, 35, 20, 36, 19, 20, 21, 37, 38, 39, 40 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 12486, 10, -4 }, { -8451, 10, -4 }, { 13266, 10, -4 }, { 16533, 10, -4 }, { -23909, 10, -4 }, { -3228, 10, -4 }, { 33971, 10, -4 }, { -34209, 10, -4 }, { -32285, 10, -4 }, { -48167, 10, -4 }, { -35606, 10, -4 }, { -51462, 10, -4 }, { -49582, 10, -4 }, { -11769, 10, -4 }, { 22068, 10, -4 }, { 24216, 10, -4 }, { 27249, 10, -4 }, { 31779, 10, -4 }, { 37076, 10, -4 }, { 34811, 10, -4 }, { 45212, 10, -4 }, { -33233, 10, -4 }, { -21996, 10, -4 }, { -38821, 10, -4 }, { -5563, 10, -3 }, { -49069, 10, -4 }, { -28208, 10, -4 }, { -34884, 10, -4 }, { -61828, 10, -4 }, { -45145, 10, -4 }, { -57054, 10, -4 }, { -51362, 10, -4 }, { -25412, 10, -4 }, { -6948, 10, -4 }, { 20085, 10, -4 }, { 25533, 10, -4 }, { 38848, 10, -4 }, { 39297, 10, -4 }, { 54156, 10, -4 }, { 48598, 10, -4 }, { 39401, 10, -4 }, { 30043, 10, -4 } }, y { { -22502, 10, -4 }, { -929, 10, -3 }, { -27598, 10, -4 }, { -30768, 10, -4 }, { -6516, 10, -4 }, { -16415, 10, -4 }, { 18871, 10, -4 }, { -259, 10, -4 }, { 14934, 10, -4 }, { -3907, 10, -4 }, { 21734, 10, -4 }, { 2924, 10, -4 }, { 18041, 10, -4 }, { -10548, 10, -4 }, { -7674, 10, -4 }, { -327, 10, -4 }, { -3679, 10, -4 }, { 11374, 10, -4 }, { 15547, 10, -4 }, { 8021, 10, -4 }, { 28037, 10, -4 }, { -4174, 10, -4 }, { 17416, 10, -4 }, { 19065, 10, -4 }, { -89, 10, -3 }, { -14772, 10, -4 }, { 18869, 10, -4 }, { 32607, 10, -4 }, { 685, 10, -4 }, { -1129, 10, -4 }, { 22269, 10, -4 }, { 22526, 10, -4 }, { -7602, 10, -4 }, { -17445, 10, -4 }, { -3505, 10, -4 }, { -9348, 10, -4 }, { 11136, 10, -4 }, { 36737, 10, -4 }, { 27326, 10, -4 }, { 29854, 10, -4 }, { 27389, 10, -4 }, { 1569, 10, -3 } }, z { { -1979, 10, -4 }, { 16775, 10, -4 }, { 11575, 10, -4 }, { -13187, 10, -4 }, { -189, 10, -4 }, { -4846, 10, -4 }, { 1977, 10, -3 }, { 7801, 10, -4 }, { 835, 10, -3 }, { 2636, 10, -4 }, { -4932, 10, -4 }, { -10638, 10, -4 }, { -981, 10, -3 }, { 5025, 10, -4 }, { -2842, 10, -4 }, { 8693, 10, -4 }, { -15041, 10, -4 }, { 8005, 10, -4 }, { -4206, 10, -4 }, { -15728, 10, -4 }, { -5233, 10, -4 }, { 18005, 10, -4 }, { 11219, 10, -4 }, { 1614, 10, -3 }, { 10096, 10, -4 }, { 1451, 10, -4 }, { -12505, 10, -4 }, { -376, 10, -3 }, { -13408, 10, -4 }, { -18629, 10, -4 }, { -298, 10, -3 }, { -19648, 10, -4 }, { -10169, 10, -4 }, { -14372, 10, -4 }, { 18226, 10, -4 }, { -24138, 10, -4 }, { -25326, 10, -4 }, { -2192, 10, -4 }, { 1045, 10, -4 }, { -15493, 10, -4 }, { 19582, 10, -4 }, { 28534, 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 "00002BFB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 283783, 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 { 45733, 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 { "10498660 4 18410298025071452337", "10670039 82 18261122854620442956", "10928967 22 12463567379196815341", "12363563 72 9727363424005642692", "12596602 18 16588589836748221905", "12633257 1 15068900940361494972", "12670546 177 17346880078611729983", "12769317 202 18342737425069681112", "12788726 201 16591988513242102539", "13965767 371 17530957008246216732", "14211702 104 10518824897073602493", "14251758 9 8862674525287607951", "14251764 38 18190173486793918637", "14252887 29 11097850817870874814", "14341114 328 16009033950960024732", "14420673 8 10087378732819037069", "14468879 13 18334863852441587331", "14848178 96 18408889503479084373", "14957384 54 18116431638631890104", "17868525 174 17537709997983882811", "17959699 21 18191583048264023381", "18186145 218 17917436401860710971", "21304303 282 17341776223214686774", "22749437 52 18334016051720232581", "235170 7 17275106119945962637", "23557571 272 18041860492372569491", "23559900 14 18117836599675361995", "238 59 17775011188973867310", "2838139 119 18337104670061099084", "341906 21 17531252768247210837", "43658 37 18343295985455424715", "474 4 18113900455210622263", "495365 180 18341325613321283194", "5281201 14 18198348355761945687", "5895379 119 17769374924650028512", "67856867 119 18262509300143998211", "7097593 13 7997096056272562483", "7808743 9 18120097440437292772", "960060 61 14333406770313319865", "9981440 41 18114464556125803891" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40347, 10, -2 }, { 1099, 10, -2 }, { 306, 10, -2 }, { 151, 10, -2 }, { 944, 10, -2 }, { 65, 10, -2 }, { 16, 10, -2 }, { -822, 10, -2 }, { -211, 10, -2 }, { -224, 10, -2 }, { -27, 10, -2 }, { -84, 10, -2 }, { -9, 10, -2 }, { 88, 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 { 821766, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2342, 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, 19, 93, 25, 89, 68, 79, 37, 73, 40, 32, 10, 24, 76, 82, 69, 67, 66, 63, 48, 34, 86, 49, 95, 70, 75, 61, 78, 5, 38, 29, 65, 54, 28, 18, 21, 58, 26, 50, 96, 8, 87, 11, 15, 85, 60, 51, 74, 46, 7, 22, 52, 71, 57, 55, 13, 16, 35, 81, 36, 72, 43, 12, 33, 17, 30, 92, 45, 88, 77, 42, 39, 62, 47, 53, 64, 27, 41, 56, 23, 44, 6, 91, 9, 80, 2, 90, 94, 31, 59, 84, 83, 14, 20, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 1.45", "14 0.87", "15 -0.01", "16 -0.15", "17 -0.15", "18 0.1", "19 -0.14", "2 -0.57", "20 -0.15", "21 0.14", "3 -0.65", "33 0.37", "34 0.42", "35 0.15", "36 0.15", "37 0.15", "4 -0.65", "41 0.4", "42 0.4", "5 -0.73", "6 -0.79", "7 -0.9", "8 0.3" } }, { 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 { 62, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 cation", "1 7 donor", "6 15 16 17 18 19 20 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 21, 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 3 } } }