PC-Compounds ::= { { id { id cid 70146843 }, 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 }, element { f, f, 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, 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, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29 }, aid2 { 27, 28, 12, 17, 18, 10, 12, 13, 11, 18, 37, 16, 25, 17, 44, 45, 14, 17, 30, 12, 15, 31, 16, 32, 33, 34, 35, 36, 38, 39, 40, 20, 19, 21, 41, 42, 22, 43, 23, 24, 26, 46, 28, 47, 27, 48, 26, 49, 50, 29, 29, 51 }, order { single, single, double, double, double, 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, double, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 10, above 6, top 14, bottom 17, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 7, top 15, bottom 12, below 31, parity counterclockwise, 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 }, conformers { { x { { 43471, 10, -4 }, { 64993, 10, -4 }, { -6586, 10, -4 }, { -5372, 10, -4 }, { 18312, 10, -4 }, { -19694, 10, -4 }, { 8627, 10, -4 }, { -39691, 10, -4 }, { -17179, 10, -4 }, { -24157, 10, -4 }, { -5082, 10, -4 }, { -10332, 10, -4 }, { -25369, 10, -4 }, { -38448, 10, -4 }, { -1345, 10, -3 }, { -3758, 10, -3 }, { -14624, 10, -4 }, { 19301, 10, -4 }, { 32546, 10, -4 }, { -45909, 10, -4 }, { 40192, 10, -4 }, { -57127, 10, -4 }, { 49223, 10, -4 }, { 38248, 10, -4 }, { -50694, 10, -4 }, { -59636, 10, -4 }, { 45335, 10, -4 }, { 56312, 10, -4 }, { 54367, 10, -4 }, { -23811, 10, -4 }, { -4932, 10, -4 }, { -27015, 10, -4 }, { -17938, 10, -4 }, { -39631, 10, -4 }, { -42024, 10, -4 }, { -45417, 10, -4 }, { 10331, 10, -4 }, { -9507, 10, -4 }, { -23862, 10, -4 }, { -13469, 10, -4 }, { 38476, 10, -4 }, { 31208, 10, -4 }, { -43845, 10, -4 }, { -24597, 10, -4 }, { -11476, 10, -4 }, { -63901, 10, -4 }, { 50819, 10, -4 }, { 31223, 10, -4 }, { -52198, 10, -4 }, { -68319, 10, -4 }, { 59887, 10, -4 } }, y { { 35186, 10, -4 }, { -4953, 10, -4 }, { 1135, 10, -3 }, { -21277, 10, -4 }, { -19687, 10, -4 }, { -539, 10, -3 }, { -6516, 10, -4 }, { 10262, 10, -4 }, { -40217, 10, -4 }, { -19268, 10, -4 }, { -10104, 10, -4 }, { -429, 10, -4 }, { 3601, 10, -4 }, { -20062, 10, -4 }, { -9311, 10, -4 }, { 10687, 10, -4 }, { -26679, 10, -4 }, { -11689, 10, -4 }, { -6187, 10, -4 }, { 17179, 10, -4 }, { 1327, 10, -4 }, { 23655, 10, -4 }, { -5432, 10, -4 }, { 15048, 10, -4 }, { 16668, 10, -4 }, { 23443, 10, -4 }, { 2201, 10, -3 }, { 1531, 10, -4 }, { 15252, 10, -4 }, { -24005, 10, -4 }, { -20366, 10, -4 }, { -1505, 10, -4 }, { 11382, 10, -4 }, { -17413, 10, -4 }, { -30416, 10, -4 }, { -14249, 10, -4 }, { 644, 10, -4 }, { -16023, 10, -4 }, { -12069, 10, -4 }, { 843, 10, -4 }, { -14707, 10, -4 }, { 252, 10, -4 }, { 17283, 10, -4 }, { -44634, 10, -4 }, { -4633, 10, -3 }, { 28858, 10, -4 }, { -16122, 10, -4 }, { 20418, 10, -4 }, { 16201, 10, -4 }, { 28422, 10, -4 }, { 20672, 10, -4 } }, z { { -5299, 10, -4 }, { -18263, 10, -4 }, { 7159, 10, -4 }, { -18265, 10, -4 }, { 3978, 10, -4 }, { -2004, 10, -4 }, { 20462, 10, -4 }, { 6469, 10, -4 }, { -12835, 10, -4 }, { -3002, 10, -4 }, { 17731, 10, -4 }, { 7133, 10, -4 }, { -11989, 10, -4 }, { -8132, 10, -4 }, { 30416, 10, -4 }, { -6876, 10, -4 }, { -12249, 10, -4 }, { 13248, 10, -4 }, { 18178, 10, -4 }, { -15846, 10, -4 }, { 7604, 10, -4 }, { -10791, 10, -4 }, { -6, 10, -2 }, { 6017, 10, -4 }, { 11015, 10, -4 }, { 2883, 10, -4 }, { -3773, 10, -4 }, { -1039, 10, -3 }, { -11977, 10, -4 }, { 6844, 10, -4 }, { 14015, 10, -4 }, { -21526, 10, -4 }, { -14175, 10, -4 }, { -18682, 10, -4 }, { -7443, 10, -4 }, { -2042, 10, -4 }, { 27465, 10, -4 }, { 38119, 10, -4 }, { 28452, 10, -4 }, { 34545, 10, -4 }, { 21748, 10, -4 }, { 26956, 10, -4 }, { -26494, 10, -4 }, { -7505, 10, -4 }, { -18584, 10, -4 }, { -17495, 10, -4 }, { 525, 10, -4 }, { 12334, 10, -4 }, { 2175, 10, -3 }, { 7045, 10, -4 }, { -19598, 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 "042E5B1B00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761097, 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 { 40598, 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 { "11578080 2 18129957663684846979", "11595378 159 12324236174739322056", "12596602 18 8646775487045592542", "12616971 3 17822557344698100410", "12788726 201 18122322822023620059", "12895836 83 18412822486593841845", "12895837 130 18262244446880672876", "13690498 29 17771620423836900655", "13782708 43 14116361019624105141", "144659 39 18408893940438419807", "14790565 3 18270116791274909209", "14840074 17 18186802452704275069", "14848178 5 11527946759559194240", "15163728 17 18271529702302072495", "15183329 4 18131351865117498828", "17857418 61 10735871789886189897", "21120745 212 18048595121467871703", "21315764 119 18059862718859845020", "21756936 100 17821729455070285002", "22393880 68 18340762749836621248", "23227448 37 18040434408162523137", "23559900 14 17989204798750461566", "249057 25 17896576518782627186", "249057 3 18339357449575960734", "27425 322 18041554729492813571", "2838139 119 18262227837788354485", "312425 83 18340490096881135340", "3472631 163 18335416855055552685", "4058900 60 18127137377287787907", "4258327 124 18260539001825699781", "56616090 13 18113893845187440833", "6034566 193 18410859884424628533", "633830 44 17895190047947703170" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54473, 10, -2 }, { 1466, 10, -2 }, { 342, 10, -2 }, { 212, 10, -2 }, { 75, 10, -1 }, { 64, 10, -2 }, { -85, 10, -2 }, { -1246, 10, -2 }, { 504, 10, -2 }, { -198, 10, -2 }, { 151, 10, -2 }, { -2, 10, -2 }, { 97, 10, -2 }, { -115, 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 { 1145219, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3057, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 71, 81, 267, 173, 249, 187, 138, 48, 129, 172, 117, 150, 101, 68, 79, 208, 137, 33, 259, 9, 193, 96, 171, 50, 157, 155, 158, 127, 188, 36, 93, 1, 65, 268, 161, 100, 218, 25, 110, 141, 123, 262, 30, 39, 136, 254, 135, 22, 177, 2, 154, 210, 197, 140, 223, 192, 116, 20, 143, 52, 152, 164, 23, 178, 69, 266, 159, 54, 207, 227, 31, 75, 125, 114, 151, 243, 271, 118, 246, 42, 8, 256, 198, 176, 225, 217, 103, 263, 120, 91, 47, 34, 195, 134, 214, 162, 35, 58, 61, 24, 215, 156, 202, 132, 46, 250, 194, 89, 59, 98, 270, 133, 244, 142, 204, 45, 255, 237, 83, 261, 84, 56, 41, 6, 265, 13, 174, 76, 226, 233, 64, 205, 236, 62, 113, 209, 222, 105, 264, 251, 27, 126, 235, 128, 149, 224, 245, 248, 258, 122, 60, 221, 191, 85, 185, 269, 148, 66, 32, 18, 169, 201, 29, 190, 40, 167, 97, 147, 43, 99, 108, 180, 203, 189, 26, 67, 73, 199, 87, 247, 11, 12, 241, 145, 175, 106, 182, 121, 90, 17, 95, 4, 28, 165, 92, 231, 74, 77, 216, 213, 104, 115, 184, 168, 7, 44, 253, 111, 124, 38, 183, 170, 206, 107, 86, 160, 130, 94, 131, 260, 80, 49, 219, 200, 232, 37, 153, 166, 53, 15, 230, 240, 238, 239, 82, 211, 242, 144, 14, 181, 179, 196, 228, 10, 146, 88, 70, 186, 252, 112, 234, 63, 51, 257, 72, 212, 163, 55, 139, 5, 109, 57, 16, 119, 220, 21, 78, 229, 102, 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 { "37", "1 -0.19", "10 0.36", "11 0.36", "12 0.57", "13 0.44", "16 0.17", "17 0.57", "18 0.57", "19 0.2", "2 -0.19", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.16", "26 -0.15", "27 0.19", "28 0.19", "29 -0.15", "3 -0.57", "37 0.37", "4 -0.57", "43 0.15", "44 0.37", "45 0.37", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.66", "7 -0.73", "8 -0.62", "9 -0.8" } }, { 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 { 1, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "1 9 donor", "6 21 23 24 27 28 29 rings", "6 8 16 20 22 25 26 rings" } } }, count { heavy-atom 29, 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 6 } } }