PC-Compounds ::= { { id { id cid 24818119 }, 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 }, element { s, o, o, o, o, o, n, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 5, value -1 }, { aid 10, value 1 } } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 23, 23, 23, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 31, 32 }, aid2 { 2, 3, 7, 13, 24, 10, 10, 14, 15, 18, 24, 49, 11, 26, 31, 28, 32, 31, 32, 16, 17, 20, 33, 34, 21, 35, 36, 19, 23, 18, 37, 22, 22, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 25, 27, 29, 28, 30, 28, 50, 30, 51, 52, 53, 54 }, order { double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, double, single, double, 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, single, single, 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 }, conformers { { x { { -51804, 10, -4 }, { -44425, 10, -4 }, { -60212, 10, -4 }, { 7019, 10, -4 }, { 60031, 10, -4 }, { 6227, 10, -3 }, { -61018, 10, -4 }, { -3445, 10, -4 }, { 57919, 10, -4 }, { 56251, 10, -4 }, { 69251, 10, -4 }, { 73138, 10, -4 }, { -39996, 10, -4 }, { -7443, 10, -3 }, { -53858, 10, -4 }, { -44001, 10, -4 }, { -26477, 10, -4 }, { -16965, 10, -4 }, { -34488, 10, -4 }, { -84863, 10, -4 }, { -55596, 10, -4 }, { -20971, 10, -4 }, { -5839, 10, -3 }, { 743, 10, -3 }, { 20721, 10, -4 }, { 45665, 10, -4 }, { 32223, 10, -4 }, { 44696, 10, -4 }, { 2169, 10, -3 }, { 34162, 10, -4 }, { 60313, 10, -4 }, { 7816, 10, -3 }, { -74388, 10, -4 }, { -7717, 10, -3 }, { -5737, 10, -3 }, { -43163, 10, -4 }, { -23176, 10, -4 }, { -37434, 10, -4 }, { -94807, 10, -4 }, { -85038, 10, -4 }, { -83032, 10, -4 }, { -50498, 10, -4 }, { -51421, 10, -4 }, { -66181, 10, -4 }, { -14229, 10, -4 }, { -64414, 10, -4 }, { -6248, 10, -3 }, { -59614, 10, -4 }, { -1531, 10, -4 }, { 31513, 10, -4 }, { 1306, 10, -3 }, { 3454, 10, -3 }, { 52786, 10, -4 }, { 88643, 10, -4 } }, y { { 9728, 10, -4 }, { 21788, 10, -4 }, { 3545, 10, -4 }, { -24618, 10, -4 }, { -17794, 10, -4 }, { -20477, 10, -4 }, { 12353, 10, -4 }, { -4938, 10, -4 }, { 1259, 10, -3 }, { -15731, 10, -4 }, { 6529, 10, -4 }, { 27949, 10, -4 }, { -2421, 10, -4 }, { 18569, 10, -4 }, { 17292, 10, -4 }, { -15232, 10, -4 }, { 1012, 10, -4 }, { -8367, 10, -4 }, { -2461, 10, -3 }, { 779, 10, -3 }, { 7445, 10, -4 }, { -21179, 10, -4 }, { -19235, 10, -4 }, { -12958, 10, -4 }, { -6321, 10, -4 }, { 6126, 10, -4 }, { -13921, 10, -4 }, { -7696, 10, -4 }, { 7501, 10, -4 }, { 13724, 10, -4 }, { 25317, 10, -4 }, { 1624, 10, -3 }, { 25622, 10, -4 }, { 24317, 10, -4 }, { 27245, 10, -4 }, { 18435, 10, -4 }, { 10947, 10, -4 }, { -34638, 10, -4 }, { 12287, 10, -4 }, { 788, 10, -4 }, { 2025, 10, -4 }, { 11084, 10, -4 }, { -2351, 10, -4 }, { 6049, 10, -4 }, { -28985, 10, -4 }, { -1301, 10, -3 }, { -19194, 10, -4 }, { -29497, 10, -4 }, { 4477, 10, -4 }, { -24699, 10, -4 }, { 13752, 10, -4 }, { 24473, 10, -4 }, { 32138, 10, -4 }, { 14733, 10, -4 } }, z { { -10729, 10, -4 }, { -14004, 10, -4 }, { -20815, 10, -4 }, { 6381, 10, -4 }, { -14524, 10, -4 }, { 7148, 10, -4 }, { 361, 10, -3 }, { -1102, 10, -4 }, { 585, 10, -4 }, { -2761, 10, -4 }, { 4438, 10, -4 }, { -259, 10, -3 }, { -5566, 10, -4 }, { 2183, 10, -4 }, { 15646, 10, -4 }, { -1771, 10, -4 }, { -5345, 10, -4 }, { -1329, 10, -4 }, { 2244, 10, -4 }, { 4, 10, -3 }, { 27031, 10, -4 }, { 2465, 10, -4 }, { -1898, 10, -4 }, { 2607, 10, -4 }, { 2066, 10, -4 }, { 1035, 10, -4 }, { -59, 10, -4 }, { -573, 10, -4 }, { 3676, 10, -4 }, { 3161, 10, -4 }, { -3574, 10, -4 }, { 2325, 10, -4 }, { -6201, 10, -4 }, { 11096, 10, -4 }, { 18582, 10, -4 }, { 13594, 10, -4 }, { -8256, 10, -4 }, { 523, 10, -3 }, { -809, 10, -4 }, { 8458, 10, -4 }, { -9065, 10, -4 }, { 36007, 10, -4 }, { 24533, 10, -4 }, { 2946, 10, -3 }, { 569, 10, -3 }, { 4726, 10, -4 }, { -12033, 10, -4 }, { 178, 10, -3 }, { -4413, 10, -4 }, { -1376, 10, -4 }, { 5756, 10, -4 }, { 4724, 10, -4 }, { -7296, 10, -4 }, { 4427, 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 "017AB1C700000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 95416, 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 { 63746, 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 17822009813297774969", "10554248 39 17846222116314768966", "106641 1 18187369836076230185", "10835480 77 18411133662846195254", "10930396 42 16660362594158210765", "11007060 377 18113338639329424051", "11315181 36 18412260662802787831", "12616971 3 12468631768688222306", "14394314 77 18342181012832841177", "14933364 13 18409729564548013103", "15064981 113 16701737125915982133", "15183329 4 17988644086121248664", "15276724 80 18411416168388885964", "15400415 2 18337388340167349090", "15461852 350 17418372532695491037", "15716309 27 11314312745878422329", "1577012 14 18130790057377224736", "18608769 82 18334012826637357419", "20281389 69 18114178610024547975", "20721686 56 18260550022416745269", "21033648 29 18339630252691246256", "21130935 74 18334857225318404626", "23081809 10 17703788106923530438", "23198884 109 17846495912211401827", "23559900 14 18341603858487719401", "23576562 1 16916209134754718773", "24771293 8 17969220200348362724", "328310 630 18341899601409291985", "3633792 109 18202289087636320202", "4073 2 18260551159907995298", "4098825 35 18410009952882154274", "4169191 19 18412263956262170460", "44555599 121 18272092673577492664", "504579 68 13183026202365103516", "5104073 3 18186519912333036546", "5718773 13 9799701393683136012", "5937810 71 18129955588672512816", "59682541 35 17749115487470574289", "6328613 192 18342460343638708161", "6698420 124 18338244765225174019" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60316, 10, -2 }, { 2556, 10, -2 }, { 285, 10, -2 }, { 125, 10, -2 }, { 956, 10, -2 }, { 12, 10, -2 }, { -32, 10, -2 }, { -1399, 10, -2 }, { 35, 10, -2 }, { 137, 10, -2 }, { -4, 10, -2 }, { -245, 10, -2 }, { -41, 10, -2 }, { -34, 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 { 1277797, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3388, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 13, 15, 25, 7, 21, 16, 8, 1, 20, 12, 14, 9, 18, 6, 3, 23, 22, 4, 10, 24, 27, 17, 11, 26, 5, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 1.45", "10 0.91", "11 -0.71", "12 -0.57", "13 -0.01", "14 0.36", "15 0.36", "16 -0.14", "17 -0.15", "18 0.12", "19 -0.15", "2 -0.65", "22 -0.15", "23 0.14", "24 0.54", "25 0.09", "26 -0.02", "27 -0.15", "28 0.13", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.04", "32 0.37", "37 0.15", "38 0.15", "4 -0.57", "45 0.15", "49 0.37", "5 -0.52", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.52", "7 -0.85", "8 -0.55", "9 0.59" } }, { 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 { "12", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 anion", "1 6 acceptor", "1 8 donor", "3 11 12 32 cation", "3 9 12 31 cation", "5 9 11 12 31 32 rings", "6 13 16 17 18 19 22 rings", "6 25 26 27 28 29 30 rings" } } }, count { heavy-atom 32, 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 } } }