PC-Compounds ::= { { id { id cid 57370003 }, 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 { 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 }, isotope { { aid 37, value 2 }, { aid 38, value 2 }, { aid 42, value 2 }, { aid 43, value 2 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 15, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 10, 25, 26, 8, 13, 9, 27, 9, 30, 16, 31, 12, 14, 28, 29, 17, 32, 33, 18, 34, 20, 35, 36, 16, 19, 37, 38, 39, 22, 40, 41, 20, 44, 21, 42, 43, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 24, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 18, rbottom 34, parity any, type planar }, planar { left 10, ltop 5, lbottom 31, right 16, rtop 15, rbottom 39, parity any, type planar }, planar { left 18, ltop 13, lbottom 44, right 20, rtop 14, rbottom 45, parity any, 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 }, conformers { { x { { 10029, 10, -4 }, { 2741, 10, -4 }, { 1181, 10, -3 }, { 29499, 10, -4 }, { 29254, 10, -4 }, { 16294, 10, -4 }, { 38628, 10, -4 }, { 184, 10, -2 }, { 32609, 10, -4 }, { 25155, 10, -4 }, { -43345, 10, -4 }, { -3994, 10, -3 }, { 4428, 10, -4 }, { -31933, 10, -4 }, { 11588, 10, -4 }, { 15038, 10, -4 }, { -51559, 10, -4 }, { -7552, 10, -4 }, { -2608, 10, -4 }, { -1943, 10, -3 }, { -5163, 10, -4 }, { -48091, 10, -4 }, { 4148, 10, -4 }, { 32857, 10, -4 }, { 39302, 10, -4 }, { 22759, 10, -4 }, { 49176, 10, -4 }, { -46058, 10, -4 }, { -5218, 10, -3 }, { 37081, 10, -4 }, { 31289, 10, -4 }, { -37518, 10, -4 }, { -31071, 10, -4 }, { 3636, 10, -4 }, { -29916, 10, -4 }, { -3526, 10, -3 }, { 18857, 10, -4 }, { 12447, 10, -4 }, { 8823, 10, -4 }, { -60432, 10, -4 }, { -54139, 10, -4 }, { -4395, 10, -4 }, { -9913, 10, -4 }, { -7611, 10, -4 }, { -20332, 10, -4 }, { -4217, 10, -4 }, { -15442, 10, -4 }, { -39462, 10, -4 }, { -4572, 10, -3 }, { -56542, 10, -4 }, { 8638, 10, -4 } }, y { { -15792, 10, -4 }, { 36365, 10, -4 }, { 15578, 10, -4 }, { -15524, 10, -4 }, { -4445, 10, -4 }, { -17539, 10, -4 }, { -12063, 10, -4 }, { -15147, 10, -4 }, { -11803, 10, -4 }, { 9225, 10, -4 }, { -18271, 10, -4 }, { -3402, 10, -4 }, { -20848, 10, -4 }, { -27561, 10, -4 }, { 30291, 10, -4 }, { 16718, 10, -4 }, { 5392, 10, -4 }, { -22443, 10, -4 }, { 31207, 10, -4 }, { -25764, 10, -4 }, { 21735, 10, -4 }, { 20165, 10, -4 }, { 23924, 10, -4 }, { -24929, 10, -4 }, { -3492, 10, -4 }, { -7524, 10, -4 }, { -10052, 10, -4 }, { -20435, 10, -4 }, { -20552, 10, -4 }, { -9617, 10, -4 }, { 13464, 10, -4 }, { -1139, 10, -4 }, { -976, 10, -4 }, { -22466, 10, -4 }, { -26074, 10, -4 }, { -37952, 10, -4 }, { 33465, 10, -4 }, { 37496, 10, -4 }, { 12861, 10, -4 }, { 3359, 10, -4 }, { 2992, 10, -4 }, { 41553, 10, -4 }, { 29042, 10, -4 }, { -2102, 10, -3 }, { -27451, 10, -4 }, { 11297, 10, -4 }, { 22919, 10, -4 }, { 22587, 10, -4 }, { 22974, 10, -4 }, { 26269, 10, -4 }, { 3775, 10, -3 } }, z { { 20863, 10, -4 }, { 20247, 10, -4 }, { 19586, 10, -4 }, { -9263, 10, -4 }, { -19744, 10, -4 }, { -2452, 10, -4 }, { 2156, 10, -4 }, { 12058, 10, -4 }, { 14098, 10, -4 }, { -1504, 10, -3 }, { -1176, 10, -4 }, { 205, 10, -4 }, { -7667, 10, -4 }, { 3096, 10, -4 }, { -1428, 10, -3 }, { -19679, 10, -4 }, { -4437, 10, -4 }, { 238, 10, -4 }, { -8515, 10, -4 }, { -504, 10, -3 }, { 3248, 10, -4 }, { -3477, 10, -4 }, { 14973, 10, -4 }, { -13795, 10, -4 }, { -24084, 10, -4 }, { -28049, 10, -4 }, { 817, 10, -4 }, { -11588, 10, -4 }, { 4914, 10, -4 }, { 23645, 10, -4 }, { -7105, 10, -4 }, { 10659, 10, -4 }, { -5765, 10, -4 }, { -18386, 10, -4 }, { 13776, 10, -4 }, { 1982, 10, -4 }, { -6705, 10, -4 }, { -22508, 10, -4 }, { -27718, 10, -4 }, { 1671, 10, -4 }, { -14817, 10, -4 }, { -5341, 10, -4 }, { -16409, 10, -4 }, { 10918, 10, -4 }, { -15749, 10, -4 }, { 6, 10, -3 }, { 6872, 10, -4 }, { -9764, 10, -4 }, { 6835, 10, -4 }, { -6808, 10, -4 }, { 27962, 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 "036B659300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 193523, 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 { 40655, 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 { "10064457 181 17120310035494206050", "10764073 3 18125972015195114768", "12422481 6 18053912273625975536", "14251757 17 18124622991299356005", "144659 178 18341329998731728569", "15210252 30 18336275547840544719", "15322687 12 18334858278217790581", "17492 54 18115611269459928340", "18769570 83 18334005103922279554", "20600515 1 18410849923952487638", "23419403 2 17978473689938348684", "238 59 17688889943283975234", "35225 105 17622976050960120654", "5895379 119 18341903969427851623" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 784, 10, -2 }, { 459, 10, -2 }, { 193, 10, -2 }, { 1089, 10, -2 }, { 269, 10, -2 }, { -51, 10, -2 }, { -24, 10, -1 }, { 134, 10, -2 }, { 112, 10, -2 }, { -45, 10, -2 }, { -189, 10, -2 }, { 109, 10, -2 }, { -51, 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 { 90436, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2699, 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 { 1, 28, 192, 25, 82, 171, 23, 66, 11, 78, 41, 175, 40, 121, 242, 65, 43, 139, 19, 96, 186, 3, 125, 36, 198, 116, 232, 146, 123, 144, 38, 150, 231, 68, 99, 22, 47, 103, 57, 234, 52, 15, 148, 8, 105, 93, 48, 166, 223, 73, 112, 110, 76, 89, 159, 75, 98, 200, 54, 122, 185, 44, 114, 222, 201, 168, 95, 237, 85, 49, 178, 179, 59, 158, 190, 120, 118, 87, 219, 63, 164, 131, 162, 60, 195, 228, 55, 184, 152, 124, 167, 126, 212, 207, 37, 180, 26, 188, 142, 64, 104, 143, 214, 215, 31, 7, 51, 58, 193, 203, 191, 163, 132, 83, 35, 227, 147, 177, 77, 154, 181, 12, 133, 156, 113, 213, 197, 138, 236, 136, 108, 6, 67, 97, 176, 2, 172, 238, 210, 32, 204, 27, 111, 155, 130, 216, 81, 169, 119, 220, 141, 225, 71, 24, 206, 229, 45, 17, 84, 137, 161, 226, 239, 72, 13, 153, 157, 5, 100, 241, 183, 174, 221, 129, 56, 107, 80, 20, 33, 182, 79, 211, 4, 189, 61, 101, 29, 90, 149, 109, 135, 117, 74, 46, 170, 218, 199, 235, 127, 187, 196, 134, 69, 102, 50, 18, 53, 70, 140, 39, 16, 88, 173, 115, 42, 165, 209, 202, 145, 224, 62, 86, 92, 194, 217, 208, 21, 94, 205, 233, 160, 10, 240, 9, 14, 30, 128, 91, 230, 106, 34, 151 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.29", "13 -0.15", "14 0.14", "15 0.14", "16 -0.29", "18 -0.15", "2 -0.65", "20 -0.29", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "39 0.15", "4 0.28", "44 0.15", "45 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54", "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 { 112, 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 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 15 16 19 21 hydrophobe", "5 11 12 14 17 20 hydrophobe", "5 4 6 7 8 9 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 0, bond-chiral-undef 3, isotope-atom 4, covalent-unit 1, tautomers 46 } } }