PC-Compounds ::= { { id { id cid 67160877 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 20, 21, 21, 22, 23, 23, 24, 24, 24, 25 }, aid2 { 19, 22, 25, 5, 6, 11, 19, 20, 40, 7, 26, 27, 8, 28, 29, 9, 30, 31, 10, 32, 33, 10, 12, 13, 16, 17, 14, 34, 15, 35, 15, 19, 36, 18, 37, 18, 38, 39, 21, 41, 42, 22, 23, 24, 25, 43, 44, 45, 46, 47 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, 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 }, conformers { { x { { 23178, 10, -4 }, { 6736, 10, -3 }, { -46883, 10, -4 }, { 3068, 10, -3 }, { -38756, 10, -4 }, { -40766, 10, -4 }, { -28064, 10, -4 }, { -30499, 10, -4 }, { -16112, 10, -4 }, { -17246, 10, -4 }, { -58726, 10, -4 }, { -3411, 10, -4 }, { -5644, 10, -4 }, { 7977, 10, -4 }, { 686, 10, -3 }, { -6767, 10, -3 }, { -67344, 10, -4 }, { -76288, 10, -4 }, { 21005, 10, -4 }, { 43998, 10, -4 }, { 53542, 10, -4 }, { 59218, 10, -4 }, { 58513, 10, -4 }, { 58204, 10, -4 }, { 66874, 10, -4 }, { -34199, 10, -4 }, { -45086, 10, -4 }, { -4829, 10, -3 }, { -36027, 10, -4 }, { -32203, 10, -4 }, { -24739, 10, -4 }, { -34332, 10, -4 }, { -28876, 10, -4 }, { -2514, 10, -4 }, { -6269, 10, -4 }, { 15472, 10, -4 }, { -68302, 10, -4 }, { -66927, 10, -4 }, { -85998, 10, -4 }, { 28374, 10, -4 }, { 47395, 10, -4 }, { 43551, 10, -4 }, { 56297, 10, -4 }, { 48298, 10, -4 }, { 65672, 10, -4 }, { 59759, 10, -4 }, { 72897, 10, -4 } }, y { { 20408, 10, -4 }, { -7495, 10, -4 }, { -3, 10, -4 }, { 1298, 10, -4 }, { 11708, 10, -4 }, { -13122, 10, -4 }, { 1404, 10, -3 }, { -16128, 10, -4 }, { 4874, 10, -4 }, { -9165, 10, -4 }, { 1227, 10, -4 }, { 1063, 10, -3 }, { -17026, 10, -4 }, { 2682, 10, -4 }, { -11151, 10, -4 }, { 10552, 10, -4 }, { -904, 10, -3 }, { 285, 10, -4 }, { 8849, 10, -4 }, { 6116, 10, -4 }, { 3316, 10, -4 }, { -8787, 10, -4 }, { 12641, 10, -4 }, { -22282, 10, -4 }, { 5573, 10, -4 }, { 10474, 10, -4 }, { 20647, 10, -4 }, { -2109, 10, -3 }, { -13425, 10, -4 }, { 12967, 10, -4 }, { 24466, 10, -4 }, { -13491, 10, -4 }, { -26981, 10, -4 }, { 21465, 10, -4 }, { -27869, 10, -4 }, { -17743, 10, -4 }, { 2136, 10, -3 }, { -19861, 10, -4 }, { 234, 10, -4 }, { -7901, 10, -4 }, { 1152, 10, -4 }, { 1688, 10, -3 }, { 23197, 10, -4 }, { -26514, 10, -4 }, { -29043, 10, -4 }, { -21999, 10, -4 }, { 8238, 10, -4 } }, z { { 125, 10, -4 }, { -11513, 10, -4 }, { 5191, 10, -4 }, { 10906, 10, -4 }, { 8466, 10, -4 }, { 7295, 10, -4 }, { -2228, 10, -4 }, { -3646, 10, -4 }, { -815, 10, -4 }, { -1473, 10, -4 }, { -559, 10, -4 }, { 1027, 10, -4 }, { -271, 10, -4 }, { 2254, 10, -4 }, { 1606, 10, -4 }, { -4322, 10, -4 }, { -5519, 10, -4 }, { -9279, 10, -4 }, { 4175, 10, -4 }, { 13787, 10, -4 }, { 254, 10, -3 }, { -708, 10, -4 }, { -6875, 10, -4 }, { 504, 10, -3 }, { -15204, 10, -4 }, { 18374, 10, -4 }, { 9154, 10, -4 }, { 7478, 10, -4 }, { 17196, 10, -4 }, { -12333, 10, -4 }, { -1398, 10, -4 }, { -13582, 10, -4 }, { -3797, 10, -4 }, { 1548, 10, -4 }, { -858, 10, -4 }, { 2162, 10, -4 }, { -3889, 10, -4 }, { -6101, 10, -4 }, { -14084, 10, -4 }, { 14504, 10, -4 }, { 22941, 10, -4 }, { 15788, 10, -4 }, { -7544, 10, -4 }, { 3108, 10, -4 }, { 76, 10, -3 }, { 1587, 10, -3 }, { -23766, 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 "0400CB2D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 492311, 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 { 40605, 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 { "11135609 127 18266176313974625788", "11181472 205 16951675897328446669", "11315181 36 18343024415327660553", "11524674 6 16559030506449872431", "11719270 70 18130786741736825822", "12011746 2 18411696600078355473", "12166972 35 17775284984196275304", "12236239 1 17822009826055757929", "125118 31 8214149568074014999", "13073987 5 9367084258646652749", "13533116 47 17418377965671182578", "13668630 136 15698004037090619740", "13782708 43 16773228612830052967", "13914758 101 15984832514742884331", "14117953 113 18408881829074160077", "14251757 52 17603304877723016148", "15183329 4 18343025484494747218", "15849732 13 17894915143701145975", "15927050 60 18261387875836620099", "18681886 176 18341324587298886001", "19377110 9 8718558219660120111", "21150785 3 18040154023996911420", "21267235 1 18412266168766154011", "21521721 280 11963396240922228684", "21792934 111 18338221701287594200", "2215653 11 17988928881550654230", "23522609 53 18196118619164261136", "23559900 14 18338230583016438937", "23569917 315 18272091638965953215", "23569943 247 17415859993649459190", "249057 25 14764353785915381091", "3004659 81 18334573568244670840", "335352 9 18410854386966560895", "34797466 226 13045944577920400690", "350125 39 18408602556819371245", "3545911 37 18342736321489595019", "4073 2 18041564762304302362", "4093350 32 14562524051107100136", "4325135 7 18113901555070312510", "4340502 62 13110965327241602716", "5283156 175 13470693642065402639", "59755656 215 18343585126875250198", "59755656 520 18260258677578918615", "6328613 192 18113904895938066997", "9996256 80 18201436960948657027" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49279, 10, -2 }, { 2148, 10, -2 }, { 179, 10, -2 }, { 103, 10, -2 }, { 41, 10, -2 }, { 39, 10, -2 }, { 5, 10, -2 }, { 63, 10, -2 }, { 593, 10, -2 }, { 78, 10, -2 }, { -5, 10, -2 }, { 95, 10, -2 }, { -9, 10, -2 }, { -36, 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 { 1074454, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2695, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 6, 25, 36, 11, 41, 65, 34, 72, 44, 56, 31, 8, 77, 73, 22, 37, 43, 33, 4, 51, 70, 52, 63, 64, 32, 20, 27, 21, 14, 18, 47, 61, 67, 38, 19, 55, 66, 50, 13, 53, 75, 26, 35, 2, 58, 10, 46, 60, 68, 9, 15, 17, 57, 54, 42, 45, 5, 23, 62, 28, 71, 7, 59, 48, 30, 39, 24, 74, 76, 29, 16, 3, 49, 12, 40, 69 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.14", "11 0.1", "12 -0.15", "13 -0.15", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.54", "2 -0.28", "20 0.48", "21 -0.18", "22 -0.04", "23 -0.15", "24 0.18", "25 -0.01", "3 -0.84", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.73", "40 0.37", "43 0.15", "47 0.15", "5 0.37", "6 0.37", "7 0.14", "8 0.14", "9 -0.14" } }, { 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 { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 donor", "4 11 16 17 18 rings", "5 2 21 22 23 25 rings", "6 9 10 12 13 14 15 rings", "7 3 5 6 7 8 9 10 rings" } } }, count { heavy-atom 25, 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 5 } } }