PC-Compounds ::= { { id { id cid 51743381 }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, element { o, 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, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 14, 14, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 32, 32, 33, 33, 34 }, aid2 { 13, 15, 25, 34, 6, 13, 46, 12, 15, 19, 7, 8, 35, 9, 36, 37, 10, 38, 39, 11, 40, 41, 11, 42, 43, 44, 45, 13, 17, 47, 15, 16, 18, 48, 20, 49, 50, 21, 22, 24, 51, 52, 25, 53, 54, 23, 55, 56, 26, 29, 27, 57, 30, 58, 59, 60, 61, 62, 31, 28, 63, 28, 64, 32, 65, 66, 67, 68, 69, 70, 33, 71, 72, 73, 74, 34, 75, 76 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 17, below 47, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 15, top 16, bottom 18, below 48, parity clockwise, type tetrahedral } }, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 7274, 10, -4 }, { -3875, 10, -4 }, { -29593, 10, -4 }, { 18774, 10, -4 }, { -6339, 10, -4 }, { 29325, 10, -4 }, { 34001, 10, -4 }, { 41025, 10, -4 }, { 41995, 10, -4 }, { 49007, 10, -4 }, { 53646, 10, -4 }, { -1452, 10, -4 }, { 855, 10, -3 }, { 13416, 10, -4 }, { 288, 10, -4 }, { 10491, 10, -4 }, { -12736, 10, -4 }, { 23487, 10, -4 }, { -18718, 10, -4 }, { 21478, 10, -4 }, { -19371, 10, -4 }, { -16486, 10, -4 }, { 17517, 10, -4 }, { 26986, 10, -4 }, { -30879, 10, -4 }, { -29757, 10, -4 }, { -26873, 10, -4 }, { -33508, 10, -4 }, { -15533, 10, -4 }, { 28184, 10, -4 }, { -43575, 10, -4 }, { -44615, 10, -4 }, { -50535, 10, -4 }, { -41598, 10, -4 }, { 25128, 10, -4 }, { 40308, 10, -4 }, { 25402, 10, -4 }, { 37436, 10, -4 }, { 47758, 10, -4 }, { 45826, 10, -4 }, { 35458, 10, -4 }, { 4286, 10, -3 }, { 57704, 10, -4 }, { 58723, 10, -4 }, { 61001, 10, -4 }, { 19155, 10, -4 }, { 3947, 10, -4 }, { 18436, 10, -4 }, { 1135, 10, -4 }, { 8793, 10, -4 }, { 19454, 10, -4 }, { 32733, 10, -4 }, { -18866, 10, -4 }, { -19048, 10, -4 }, { 23258, 10, -4 }, { 30872, 10, -4 }, { -11713, 10, -4 }, { 15921, 10, -4 }, { 8051, 10, -4 }, { 18349, 10, -4 }, { 3467, 10, -3 }, { 30934, 10, -4 }, { -34977, 10, -4 }, { -29727, 10, -4 }, { -15784, 10, -4 }, { -5563, 10, -4 }, { -22414, 10, -4 }, { 3772, 10, -3 }, { 25153, 10, -4 }, { 29772, 10, -4 }, { -47353, 10, -4 }, { -54217, 10, -4 }, { -44842, 10, -4 }, { -43422, 10, -4 }, { -60777, 10, -4 }, { -42188, 10, -4 } }, y { { 12602, 10, -4 }, { -29924, 10, -4 }, { -19046, 10, -4 }, { 15752, 10, -4 }, { -8405, 10, -4 }, { 24166, 10, -4 }, { 3427, 10, -3 }, { 1575, 10, -3 }, { 27708, 10, -4 }, { 9219, 10, -4 }, { 19483, 10, -4 }, { 2522, 10, -4 }, { 10633, 10, -4 }, { -22452, 10, -4 }, { -20683, 10, -4 }, { -2801, 10, -3 }, { 11118, 10, -4 }, { -31388, 10, -4 }, { -5487, 10, -4 }, { -25362, 10, -4 }, { 7866, 10, -4 }, { 22456, 10, -4 }, { -30828, 10, -4 }, { -25844, 10, -4 }, { -8802, 10, -4 }, { 15952, 10, -4 }, { 3054, 10, -3 }, { 27288, 10, -4 }, { -422, 10, -3 }, { -27927, 10, -4 }, { -3531, 10, -4 }, { 35931, 10, -4 }, { -11017, 10, -4 }, { -2033, 10, -3 }, { 29751, 10, -4 }, { 41823, 10, -4 }, { 39574, 10, -4 }, { 8001, 10, -4 }, { 22215, 10, -4 }, { 35459, 10, -4 }, { 21288, 10, -4 }, { 1594, 10, -4 }, { 4034, 10, -4 }, { 14387, 10, -4 }, { 26189, 10, -4 }, { 13172, 10, -4 }, { -1518, 10, -4 }, { -12804, 10, -4 }, { -23938, 10, -4 }, { -38837, 10, -4 }, { -41518, 10, -4 }, { -32293, 10, -4 }, { 457, 10, -3 }, { -12145, 10, -4 }, { -14563, 10, -4 }, { -29999, 10, -4 }, { 25429, 10, -4 }, { -41654, 10, -4 }, { -26327, 10, -4 }, { -2568, 10, -3 }, { -32081, 10, -4 }, { -15669, 10, -4 }, { 1345, 10, -3 }, { 39328, 10, -4 }, { -13306, 10, -4 }, { -2915, 10, -4 }, { -583, 10, -3 }, { -32546, 10, -4 }, { -3192, 10, -3 }, { -17151, 10, -4 }, { 4687, 10, -4 }, { 32138, 10, -4 }, { 36177, 10, -4 }, { 4627, 10, -3 }, { -977, 10, -3 }, { -28148, 10, -4 } }, z { { -23898, 10, -4 }, { -20118, 10, -4 }, { -2234, 10, -4 }, { -3964, 10, -4 }, { -12022, 10, -4 }, { -916, 10, -3 }, { 1371, 10, -4 }, { -14364, 10, -4 }, { 12628, 10, -4 }, { -308, 10, -3 }, { 7209, 10, -4 }, { -3679, 10, -4 }, { -1183, 10, -3 }, { -524, 10, -3 }, { -13043, 10, -4 }, { 8878, 10, -4 }, { 1523, 10, -4 }, { -12785, 10, -4 }, { -19225, 10, -4 }, { 19255, 10, -4 }, { 13354, 10, -4 }, { -5687, 10, -4 }, { 32987, 10, -4 }, { -26548, 10, -4 }, { -1107, 10, -3 }, { 17975, 10, -4 }, { -1067, 10, -4 }, { 10764, 10, -4 }, { 21241, 10, -4 }, { 43426, 10, -4 }, { -10543, 10, -4 }, { 15697, 10, -4 }, { -755, 10, -4 }, { 4002, 10, -4 }, { -1762, 10, -3 }, { -349, 10, -3 }, { 5636, 10, -4 }, { -21235, 10, -4 }, { -20138, 10, -4 }, { 19365, 10, -4 }, { 18648, 10, -4 }, { 1861, 10, -4 }, { -7272, 10, -4 }, { 15474, 10, -4 }, { 2597, 10, -4 }, { 585, 10, -3 }, { 4906, 10, -4 }, { -4263, 10, -4 }, { 12645, 10, -4 }, { 8154, 10, -4 }, { -13969, 10, -4 }, { -6975, 10, -4 }, { -23465, 10, -4 }, { -27951, 10, -4 }, { 19969, 10, -4 }, { 1605, 10, -3 }, { -14958, 10, -4 }, { 32363, 10, -4 }, { 36202, 10, -4 }, { -33252, 10, -4 }, { -3123, 10, -3 }, { -25772, 10, -4 }, { 2718, 10, -3 }, { -679, 10, -3 }, { 15335, 10, -4 }, { 25579, 10, -4 }, { 29621, 10, -4 }, { 40675, 10, -4 }, { 53155, 10, -4 }, { 44519, 10, -4 }, { -16455, 10, -4 }, { 1206, 10, -3 }, { 26645, 10, -4 }, { 12286, 10, -4 }, { 2446, 10, -4 }, { 11431, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "03158A9500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 671672, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50747, 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 { "1100329 8 17910410397925913341", "11007060 377 18268444597550844492", "11421498 54 18269836574628150843", "11578080 2 17917442969092774609", "11763715 3 17466208752704305202", "12156800 1 17126737093212828274", "12592029 89 17896025689200183686", "12608794 3 17757530977381002525", "12633046 712 14476968873822861333", "12788726 201 18053958525775980812", "13140716 1 18199478653314139133", "133893 2 18114732738210056302", "13911987 19 17907307894336081381", "15082195 135 17985819342360695431", "15219462 58 17605292708809324385", "15684970 41 17974010548550304402", "17349148 13 17822860908386243693", "17980427 23 18053642716808944315", "23559900 14 17843124697248114375", "3178227 256 17693666226971580471", "35225 105 16664046099180322450", "469060 322 18197235834947339865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 67213, 10, -2 }, { 923, 10, -2 }, { 518, 10, -2 }, { 303, 10, -2 }, { 24, 10, -2 }, { 14, 10, -2 }, { 244, 10, -2 }, { 542, 10, -2 }, { 168, 10, -2 }, { 255, 10, -2 }, { 168, 10, -2 }, { 229, 10, -2 }, { -316, 10, -2 }, { -246, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1391915, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3826, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 9, 19, 21, 30, 23, 28, 33, 35, 4, 25, 18, 32, 17, 20, 12, 36, 14, 22, 7, 13, 10, 31, 26, 27, 24, 11, 29, 6, 15, 2, 34, 5, 16, 3, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "30", "1 -0.57", "12 0.5", "13 0.57", "14 0.06", "15 0.57", "17 -0.14", "19 0.48", "2 -0.57", "21 -0.14", "22 -0.15", "25 -0.04", "26 -0.15", "27 -0.15", "28 -0.14", "29 0.14", "3 -0.28", "31 -0.15", "32 0.14", "33 -0.15", "34 -0.01", "4 -0.73", "46 0.37", "5 -0.66", "57 0.15", "6 0.3", "63 0.15", "64 0.15", "71 0.15", "75 0.15", "76 0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 142, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 acceptor", "1 2 acceptor", "1 24 hydrophobe", "1 3 acceptor", "1 30 hydrophobe", "1 4 donor", "5 14 16 18 20 23 hydrophobe", "5 3 25 31 33 34 rings", "6 17 21 22 26 27 28 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 34, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }