PC-Compounds ::= { { id { id cid 56926783 }, 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, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 11, 18, 24, 8, 13, 39, 11, 14, 19, 18, 20, 62, 24, 27, 70, 9, 11, 35, 10, 12, 36, 16, 37, 38, 40, 41, 42, 15, 43, 44, 18, 21, 45, 17, 46, 47, 48, 49, 50, 22, 51, 52, 53, 54, 55, 23, 24, 56, 57, 58, 59, 25, 60, 61, 26, 63, 64, 29, 65, 30, 31, 28, 66, 67, 29, 68, 69, 71, 32, 72, 33, 73, 34, 74, 34, 75, 76 }, order { double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 11, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 10, below 36, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 5, top 18, bottom 21, below 45, parity clockwise, type tetrahedral }, tetrahedral { center 20, above 6, top 24, bottom 23, below 56, parity counterclockwise, type tetrahedral }, planar { left 25, ltop 22, lbottom 65, right 29, rtop 71, rbottom 28, parity opposite, type planar } }, 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 { { 19864, 10, -4 }, { 95, 10, -4 }, { -31375, 10, -4 }, { 32378, 10, -4 }, { 20784, 10, -4 }, { -15435, 10, -4 }, { -32759, 10, -4 }, { 37747, 10, -4 }, { 4646, 10, -3 }, { 58886, 10, -4 }, { 25615, 10, -4 }, { 50728, 10, -4 }, { 28905, 10, -4 }, { 7313, 10, -4 }, { 19557, 10, -4 }, { 67705, 10, -4 }, { 15207, 10, -4 }, { -2789, 10, -4 }, { 27553, 10, -4 }, { -25585, 10, -4 }, { 4307, 10, -4 }, { 5597, 10, -4 }, { -37612, 10, -4 }, { -30087, 10, -4 }, { -8115, 10, -4 }, { -35029, 10, -4 }, { -37667, 10, -4 }, { -32749, 10, -4 }, { -18688, 10, -4 }, { -2958, 10, -3 }, { -38089, 10, -4 }, { -27191, 10, -4 }, { -357, 10, -2 }, { -30252, 10, -4 }, { 44115, 10, -4 }, { 4063, 10, -3 }, { 64906, 10, -4 }, { 56055, 10, -4 }, { 38664, 10, -4 }, { 5728, 10, -3 }, { 42254, 10, -4 }, { 56107, 10, -4 }, { 38038, 10, -4 }, { 23821, 10, -4 }, { 6235, 10, -4 }, { 24612, 10, -4 }, { 10744, 10, -4 }, { 75408, 10, -4 }, { 61871, 10, -4 }, { 72893, 10, -4 }, { 10601, 10, -4 }, { 24149, 10, -4 }, { 29477, 10, -4 }, { 37106, 10, -4 }, { 21046, 10, -4 }, { -20776, 10, -4 }, { 4071, 10, -4 }, { -5483, 10, -4 }, { 11796, 10, -4 }, { 9815, 10, -4 }, { 4772, 10, -4 }, { -17092, 10, -4 }, { -40522, 10, -4 }, { -4641, 10, -3 }, { -9408, 10, -4 }, { -48596, 10, -4 }, { -34905, 10, -4 }, { -33731, 10, -4 }, { -39206, 10, -4 }, { -32272, 10, -4 }, { -17313, 10, -4 }, { -27198, 10, -4 }, { -42314, 10, -4 }, { -22959, 10, -4 }, { -38076, 10, -4 }, { -28393, 10, -4 } }, y { { -19016, 10, -4 }, { 8238, 10, -4 }, { 13371, 10, -4 }, { 6591, 10, -4 }, { -6682, 10, -4 }, { -8417, 10, -4 }, { 19133, 10, -4 }, { -3213, 10, -4 }, { -13289, 10, -4 }, { -6733, 10, -4 }, { -10492, 10, -4 }, { -24561, 10, -4 }, { 19343, 10, -4 }, { -11567, 10, -4 }, { 27375, 10, -4 }, { -16486, 10, -4 }, { 40306, 10, -4 }, { -2728, 10, -4 }, { 2369, 10, -4 }, { -3151, 10, -4 }, { -11887, 10, -4 }, { 48892, 10, -4 }, { -12442, 10, -4 }, { 10585, 10, -4 }, { 42936, 10, -4 }, { -24136, 10, -4 }, { 327, 10, -2 }, { 41874, 10, -4 }, { 46726, 10, -4 }, { -35915, 10, -4 }, { -23183, 10, -4 }, { -46742, 10, -4 }, { -34008, 10, -4 }, { -45789, 10, -4 }, { 1625, 10, -4 }, { -17873, 10, -4 }, { -1862, 10, -4 }, { 1098, 10, -4 }, { 8387, 10, -4 }, { -20797, 10, -4 }, { -29545, 10, -4 }, { -32447, 10, -4 }, { 25054, 10, -4 }, { 17828, 10, -4 }, { -21768, 10, -4 }, { 29766, 10, -4 }, { 21326, 10, -4 }, { -1099, 10, -3 }, { -22265, 10, -4 }, { -23412, 10, -4 }, { 37931, 10, -4 }, { 46285, 10, -4 }, { -3009, 10, -4 }, { 6094, 10, -4 }, { 10938, 10, -4 }, { -1997, 10, -4 }, { -1828, 10, -4 }, { -16406, 10, -4 }, { -17795, 10, -4 }, { 50781, 10, -4 }, { 58715, 10, -4 }, { -17349, 10, -4 }, { -16072, 10, -4 }, { -7029, 10, -4 }, { 35538, 10, -4 }, { 32023, 10, -4 }, { 36474, 10, -4 }, { 36918, 10, -4 }, { 50735, 10, -4 }, { 15489, 10, -4 }, { 54163, 10, -4 }, { -36833, 10, -4 }, { -14051, 10, -4 }, { -55918, 10, -4 }, { -33265, 10, -4 }, { -54218, 10, -4 } }, z { { 806, 10, -4 }, { -10364, 10, -4 }, { -22116, 10, -4 }, { 9403, 10, -4 }, { -18746, 10, -4 }, { -14349, 10, -4 }, { 38, 10, -3 }, { -168, 10, -4 }, { 742, 10, -3 }, { 13689, 10, -4 }, { -6109, 10, -4 }, { -2009, 10, -4 }, { 3137, 10, -4 }, { -22535, 10, -4 }, { 12233, 10, -4 }, { 21355, 10, -4 }, { 5248, 10, -4 }, { -15125, 10, -4 }, { -28085, 10, -4 }, { -5356, 10, -4 }, { -37502, 10, -4 }, { 13486, 10, -4 }, { -4505, 10, -4 }, { -10222, 10, -4 }, { 15096, 10, -4 }, { 4634, 10, -4 }, { -129, 10, -3 }, { 9887, 10, -4 }, { 7752, 10, -4 }, { -478, 10, -4 }, { 18209, 10, -4 }, { 7987, 10, -4 }, { 26673, 10, -4 }, { 21562, 10, -4 }, { -7556, 10, -4 }, { 15537, 10, -4 }, { 5917, 10, -4 }, { 20782, 10, -4 }, { 17169, 10, -4 }, { -9945, 10, -4 }, { -6804, 10, -4 }, { 3343, 10, -4 }, { 1087, 10, -4 }, { -6397, 10, -4 }, { -18632, 10, -4 }, { 21669, 10, -4 }, { 14685, 10, -4 }, { 26871, 10, -4 }, { 28591, 10, -4 }, { 14667, 10, -4 }, { -4428, 10, -4 }, { 3072, 10, -4 }, { -37411, 10, -4 }, { -2451, 10, -3 }, { -30059, 10, -4 }, { 445, 10, -3 }, { -41827, 10, -4 }, { -3943, 10, -3 }, { -42875, 10, -4 }, { 23431, 10, -4 }, { 8654, 10, -4 }, { -18886, 10, -4 }, { -14457, 10, -4 }, { -765, 10, -4 }, { 22951, 10, -4 }, { -917, 10, -4 }, { -11198, 10, -4 }, { 19626, 10, -4 }, { 10257, 10, -4 }, { 985, 10, -3 }, { -65, 10, -4 }, { -11038, 10, -4 }, { 22315, 10, -4 }, { 4006, 10, -4 }, { 37245, 10, -4 }, { 28153, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0364A23F00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 724571, 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 { 50746, 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 { "10074138 170 18195240023521002568", "10305334 12 17836067988445054531", "10838868 158 18263640822373931280", "11534866 41 17757866359078445313", "12160290 23 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"Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66217, 10, -2 }, { 1075, 10, -2 }, { 757, 10, -2 }, { 28, 10, -1 }, { 1279, 10, -2 }, { 619, 10, -2 }, { -175, 10, -2 }, { -888, 10, -2 }, { 622, 10, -2 }, { -821, 10, -2 }, { 594, 10, -2 }, { 37, 10, -2 }, { -166, 10, -2 }, { 196, 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 { 1330823, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3853, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 10, 22, 14, 9, 25, 27, 23, 24, 12, 16, 18, 8, 15, 20, 26, 1, 17, 11, 19, 13, 21, 2, 6, 4, 7, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "37", "1 -0.57", "11 0.57", "13 0.27", "14 0.36", "18 0.57", "19 0.3", "2 -0.57", "20 0.36", "22 0.14", "23 0.14", "24 0.57", "25 -0.29", "26 -0.14", "27 0.3", "28 0.14", "29 -0.29", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "39 0.36", "4 -0.9", "5 -0.66", "6 -0.73", "62 0.37", "65 0.15", "7 -0.73", "70 0.37", "71 0.15", "72 0.15", "73 0.15", "74 0.15", "75 0.15", "76 0.15", "8 0.33" } }, { 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 { 66, 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 { "10", "1 1 acceptor", "1 12 hydrophobe", "1 16 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "1 6 donor", "1 7 donor", "6 26 30 31 32 33 34 rings" } } }, count { heavy-atom 34, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 18 } } }