PC-Compounds ::= { { id { id cid 70636960 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 24, 24, 24 }, aid2 { 7, 39, 22, 59, 23, 60, 23, 6, 7, 10, 25, 8, 12, 26, 9, 27, 9, 28, 29, 30, 31, 11, 32, 33, 13, 34, 35, 14, 36, 15, 37, 38, 16, 40, 17, 41, 42, 18, 43, 44, 20, 45, 46, 19, 47, 48, 21, 49, 50, 23, 51, 52, 22, 53, 54, 24, 55, 56, 57, 58 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 10, bottom 7, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 5, top 12, bottom 8, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 1, top 5, bottom 9, below 27, parity any, type tetrahedral }, tetrahedral { center 22, above 2, top 21, bottom 24, below 55, parity any, type tetrahedral }, planar { left 12, ltop 6, lbottom 36, right 14, rtop 40, rbottom 16, 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 }, conformers { { x { { 57365, 10, -4 }, { -42171, 10, -4 }, { -57123, 10, -4 }, { -43018, 10, -4 }, { 39284, 10, -4 }, { 3897, 10, -3 }, { 5347, 10, -3 }, { 52858, 10, -4 }, { 62039, 10, -4 }, { 28656, 10, -4 }, { 14978, 10, -4 }, { 27873, 10, -4 }, { 444, 10, -3 }, { 18603, 10, -4 }, { -9532, 10, -4 }, { 7421, 10, -4 }, { -2055, 10, -3 }, { -6222, 10, -4 }, { -17619, 10, -4 }, { -34359, 10, -4 }, { -31279, 10, -4 }, { -42847, 10, -4 }, { -44929, 10, -4 }, { -56309, 10, -4 }, { 38241, 10, -4 }, { 38293, 10, -4 }, { 54246, 10, -4 }, { 52753, 10, -4 }, { 56507, 10, -4 }, { 7071, 10, -3 }, { 65953, 10, -4 }, { 31447, 10, -4 }, { 28092, 10, -4 }, { 11511, 10, -4 }, { 15561, 10, -4 }, { 27383, 10, -4 }, { 3916, 10, -4 }, { 7516, 10, -4 }, { 66686, 10, -4 }, { 19062, 10, -4 }, { -8995, 10, -4 }, { -1248, 10, -3 }, { 8076, 10, -4 }, { 849, 10, -3 }, { -20931, 10, -4 }, { -17872, 10, -4 }, { -7292, 10, -4 }, { -6928, 10, -4 }, { -16962, 10, -4 }, { -16502, 10, -4 }, { -34106, 10, -4 }, { -37253, 10, -4 }, { -31857, 10, -4 }, { -32172, 10, -4 }, { -41943, 10, -4 }, { -57672, 10, -4 }, { -64489, 10, -4 }, { -57261, 10, -4 }, { -49488, 10, -4 }, { -64029, 10, -4 } }, y { { -21877, 10, -4 }, { 37643, 10, -4 }, { -33246, 10, -4 }, { -45165, 10, -4 }, { -6404, 10, -4 }, { 7632, 10, -4 }, { -11034, 10, -4 }, { 13342, 10, -4 }, { 1308, 10, -4 }, { -15854, 10, -4 }, { -13039, 10, -4 }, { 1631, 10, -3 }, { -2279, 10, -3 }, { 21854, 10, -4 }, { -20407, 10, -4 }, { 3053, 10, -3 }, { -29737, 10, -4 }, { 24649, 10, -4 }, { 33661, 10, -4 }, { -26538, 10, -4 }, { 27911, 10, -4 }, { 3663, 10, -3 }, { -36031, 10, -4 }, { 30653, 10, -4 }, { -5864, 10, -4 }, { 6629, 10, -4 }, { -14107, 10, -4 }, { 19597, 10, -4 }, { 1961, 10, -3 }, { 1555, 10, -4 }, { 1347, 10, -4 }, { -26213, 10, -4 }, { -15107, 10, -4 }, { -2986, 10, -4 }, { -13873, 10, -4 }, { 18071, 10, -4 }, { -21988, 10, -4 }, { -33071, 10, -4 }, { -23824, 10, -4 }, { 20166, 10, -4 }, { -21256, 10, -4 }, { -10058, 10, -4 }, { 31863, 10, -4 }, { 40471, 10, -4 }, { -29157, 10, -4 }, { -40095, 10, -4 }, { 14702, 10, -4 }, { 2335, 10, -3 }, { 34766, 10, -4 }, { 43667, 10, -4 }, { -27327, 10, -4 }, { -16346, 10, -4 }, { 26854, 10, -4 }, { 17866, 10, -4 }, { 46729, 10, -4 }, { 2078, 10, -3 }, { 36952, 10, -4 }, { 29686, 10, -4 }, { 4336, 10, -3 }, { -39386, 10, -4 } }, z { { 7364, 10, -4 }, { 14691, 10, -4 }, { 4432, 10, -4 }, { -8784, 10, -4 }, { 247, 10, -3 }, { -3748, 10, -4 }, { -86, 10, -3 }, { -493, 10, -4 }, { 1749, 10, -4 }, { -3027, 10, -4 }, { 3166, 10, -4 }, { 1216, 10, -4 }, { -2119, 10, -4 }, { -673, 10, -3 }, { 3688, 10, -4 }, { -1726, 10, -4 }, { -1416, 10, -4 }, { -5375, 10, -4 }, { -566, 10, -4 }, { 4295, 10, -4 }, { -4475, 10, -4 }, { 495, 10, -4 }, { -878, 10, -4 }, { -337, 10, -3 }, { 13408, 10, -4 }, { -14679, 10, -4 }, { -11362, 10, -4 }, { 8517, 10, -4 }, { -8709, 10, -4 }, { -4937, 10, -4 }, { 11993, 10, -4 }, { -725, 10, -4 }, { -13955, 10, -4 }, { 844, 10, -4 }, { 14084, 10, -4 }, { 11939, 10, -4 }, { -13048, 10, -4 }, { 156, 10, -4 }, { 5395, 10, -4 }, { -17462, 10, -4 }, { 14616, 10, -4 }, { 1541, 10, -4 }, { 914, 10, -3 }, { -623, 10, -3 }, { -12369, 10, -4 }, { 1027, 10, -4 }, { -88, 10, -3 }, { -16249, 10, -4 }, { 10322, 10, -4 }, { -4913, 10, -4 }, { 15218, 10, -4 }, { 1509, 10, -4 }, { -15375, 10, -4 }, { -141, 10, -4 }, { -3662, 10, -4 }, { 1181, 10, -4 }, { 288, 10, -4 }, { -14228, 10, -4 }, { 17577, 10, -4 }, { 1141, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435D5A000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 27374, 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 { 55879, 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 { "10050765 1 18410292507071867158", "10688039 33 18042118920343279774", "10864689 126 17833559989916614037", "12107183 9 18046617915919540970", "13347071 3 18340770433654459215", "13590594 115 18265617765597428011", "1361 2 18122063092560943369", "13692114 37 18199447914549589007", "14681490 219 18121498217833997111", "14866123 147 18410572864782139389", "15400415 2 17977946787119091252", "15419008 47 17679004140519995063", "15483637 11 18409165519673453813", "16993438 75 18335426742740038305", "20028762 73 17767114311859052262", "20775438 99 17984694528732874111", "21133410 62 17971174951839650437", "21133410 90 17489585710235356249", "21197605 99 18340208496648869853", "21344244 78 18046878723413162874", "21478907 32 18337389456119568740", "21623969 137 18190754019921684001", "338550 245 18260839188862238373", "38695281 34 18120654622176016265", "59520647 119 18408038491066120157", "653340 110 18340200894646725656" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47043, 10, -2 }, { 1465, 10, -2 }, { 703, 10, -2 }, { 8, 10, -1 }, { 327, 10, -2 }, { 148, 10, -2 }, { -7, 10, -2 }, { 214, 10, -2 }, { -122, 10, -2 }, { -155, 10, -1 }, { 14, 10, -2 }, { -34, 10, -2 }, { -15, 10, -2 }, { -104, 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 { 90659, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2873, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 2, 114, 132, 70, 93, 86, 168, 58, 171, 69, 178, 153, 144, 126, 143, 122, 183, 88, 44, 54, 165, 21, 185, 94, 113, 83, 63, 186, 163, 35, 136, 73, 151, 106, 90, 139, 62, 188, 72, 91, 25, 112, 118, 36, 102, 103, 55, 108, 160, 43, 3, 135, 15, 87, 105, 4, 28, 34, 98, 29, 66, 127, 175, 124, 1, 49, 101, 142, 145, 42, 182, 67, 97, 107, 162, 152, 179, 33, 123, 31, 65, 119, 22, 64, 57, 172, 100, 109, 104, 174, 130, 120, 159, 53, 71, 95, 12, 137, 10, 150, 48, 111, 13, 117, 75, 110, 164, 157, 39, 23, 77, 158, 37, 81, 56, 51, 146, 40, 19, 52, 46, 187, 85, 78, 173, 167, 170, 140, 50, 26, 84, 133, 38, 116, 138, 131, 68, 92, 129, 166, 96, 30, 128, 134, 59, 180, 14, 181, 121, 184, 18, 80, 161, 141, 82, 99, 154, 149, 27, 32, 24, 74, 177, 147, 45, 76, 9, 155, 47, 7, 176, 115, 169, 61, 20, 89, 79, 189, 60, 125, 8, 6, 16, 148, 5, 17, 41, 156, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "12 -0.29", "14 -0.29", "16 0.14", "2 -0.68", "20 0.06", "22 0.28", "23 0.66", "3 -0.65", "36 0.15", "39 0.4", "4 -0.57", "40 0.15", "59 0.4", "6 0.14", "60 0.5", "7 0.28" } }, { 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 { 14, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "3 10 11 13 hydrophobe", "3 15 17 20 hydrophobe", "3 3 4 23 anion", "5 14 16 18 19 21 hydrophobe", "5 5 6 7 8 9 rings" } } }, count { heavy-atom 24, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }