PC-Compounds ::= { { id { id cid 50897759 }, 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 }, element { s, o, o, o, o, 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, 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, 1, 1, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 30, 30, 30 }, aid2 { 2, 3, 6, 14, 13, 26, 30, 9, 11, 13, 17, 38, 15, 24, 10, 13, 31, 12, 32, 33, 12, 34, 35, 36, 37, 15, 16, 18, 19, 39, 21, 22, 20, 23, 20, 40, 41, 25, 28, 26, 42, 27, 43, 27, 44, 29, 45, 29, 46, 47, 48, 49, 50, 51, 52, 53 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 13, below 31, 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 }, conformers { { x { { 18955, 10, -4 }, { 8787, 10, -4 }, { 27111, 10, -4 }, { -15013, 10, -4 }, { -51406, 10, -4 }, { 12083, 10, -4 }, { -16875, 10, -4 }, { 11539, 10, -4 }, { 57, 10, -4 }, { 2269, 10, -4 }, { 21312, 10, -4 }, { 1219, 10, -3 }, { -11438, 10, -4 }, { 29874, 10, -4 }, { 24836, 10, -4 }, { 43608, 10, -4 }, { -27821, 10, -4 }, { 34034, 10, -4 }, { 52609, 10, -4 }, { 47849, 10, -4 }, { -32166, 10, -4 }, { -3429, 10, -3 }, { 28969, 10, -4 }, { 706, 10, -3 }, { -42976, 10, -4 }, { -45102, 10, -4 }, { 15272, 10, -4 }, { -25434, 10, -4 }, { -49446, 10, -4 }, { -46449, 10, -4 }, { -1195, 10, -4 }, { 6882, 10, -4 }, { -688, 10, -3 }, { 28762, 10, -4 }, { 26338, 10, -4 }, { 7069, 10, -4 }, { 17644, 10, -4 }, { -12496, 10, -4 }, { 47591, 10, -4 }, { 63291, 10, -4 }, { 54983, 10, -4 }, { -3102, 10, -3 }, { 35675, 10, -4 }, { -3734, 10, -4 }, { -46488, 10, -4 }, { 11184, 10, -4 }, { -1513, 10, -3 }, { -25496, 10, -4 }, { -30531, 10, -4 }, { -57859, 10, -4 }, { -52647, 10, -4 }, { -36172, 10, -4 }, { -4758, 10, -3 } }, y { { 12179, 10, -4 }, { 5523, 10, -4 }, { 22681, 10, -4 }, { 16406, 10, -4 }, { -13245, 10, -4 }, { 17748, 10, -4 }, { 11726, 10, -4 }, { -14138, 10, -4 }, { 2649, 10, -3 }, { 37585, 10, -4 }, { 23444, 10, -4 }, { 31607, 10, -4 }, { 17667, 10, -4 }, { -268, 10, -4 }, { -12087, 10, -4 }, { 2191, 10, -4 }, { 278, 10, -3 }, { -21654, 10, -4 }, { -7275, 10, -4 }, { -19183, 10, -4 }, { -2377, 10, -4 }, { -867, 10, -4 }, { -33555, 10, -4 }, { -25756, 10, -4 }, { -11184, 10, -4 }, { -9671, 10, -4 }, { -35696, 10, -4 }, { 1358, 10, -4 }, { -14829, 10, -4 }, { -76, 10, -2 }, { 30873, 10, -4 }, { 46231, 10, -4 }, { 41066, 10, -4 }, { 29942, 10, -4 }, { 15553, 10, -4 }, { 25094, 10, -4 }, { 39232, 10, -4 }, { 13933, 10, -4 }, { 11404, 10, -4 }, { -5401, 10, -4 }, { -26526, 10, -4 }, { 3028, 10, -4 }, { -41224, 10, -4 }, { -26862, 10, -4 }, { -15304, 10, -4 }, { -44837, 10, -4 }, { -2322, 10, -4 }, { 12216, 10, -4 }, { -2998, 10, -4 }, { -21695, 10, -4 }, { -11527, 10, -4 }, { -10793, 10, -4 }, { 3295, 10, -4 } }, z { { 12194, 10, -4 }, { 20123, 10, -4 }, { 18004, 10, -4 }, { -16699, 10, -4 }, { -16026, 10, -4 }, { -2332, 10, -4 }, { 6287, 10, -4 }, { 129, 10, -4 }, { -1475, 10, -4 }, { -11696, 10, -4 }, { -12529, 10, -4 }, { -2153, 10, -3 }, { -5032, 10, -4 }, { 6007, 10, -4 }, { 646, 10, -4 }, { 6702, 10, -4 }, { 6902, 10, -4 }, { -4134, 10, -4 }, { 1973, 10, -4 }, { -344, 10, -3 }, { 19113, 10, -4 }, { -4907, 10, -4 }, { -953, 10, -3 }, { -5155, 10, -4 }, { 19515, 10, -4 }, { -4504, 10, -4 }, { -10076, 10, -4 }, { 31921, 10, -4 }, { 7707, 10, -4 }, { -28157, 10, -4 }, { 8484, 10, -4 }, { -6757, 10, -4 }, { -16588, 10, -4 }, { -7816, 10, -4 }, { -18179, 10, -4 }, { -28705, 10, -4 }, { -27163, 10, -4 }, { 15188, 10, -4 }, { 10841, 10, -4 }, { 2484, 10, -4 }, { -7116, 10, -4 }, { -14363, 10, -4 }, { -13339, 10, -4 }, { -5319, 10, -4 }, { 28939, 10, -4 }, { -14217, 10, -4 }, { 32047, 10, -4 }, { 33332, 10, -4 }, { 40587, 10, -4 }, { 8081, 10, -4 }, { -36286, 10, -4 }, { -30204, 10, -4 }, { -28312, 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 "0308A35F00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 896259, 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 { 50801, 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 { "10076449 9 18201730523087257254", "10675989 125 16611371962594488775", "11477941 20 17466268191246780062", "11513181 2 17131563738388662854", "11828532 37 16879651490424045275", "12363563 72 18041007223566185337", "12596602 18 16630519661233773898", "13103583 49 17060347279388002627", "13402501 40 18408605837889802314", "13544653 18 18341056215860986024", "13583140 156 17203318971144972585", "13782708 43 18196375823976867190", "14747281 78 17240749667712766661", "14863182 85 18267024036632148976", "17138139 8 17052442057642315959", "17357779 13 18334010566867166715", "17492 54 17969239961366005116", "17921350 177 17823125890487811251", "1813 80 18190203229135942721", "19315092 285 17488724792509175567", "20600515 1 17241061919602239325", "20645477 70 18042404814936607909", "20775530 9 18196381312079804162", "21304303 282 16590832608719791132", "21315764 371 17700688729810731689", "23559900 14 17677045858333181853", "25222932 49 16412080923743002407", "3737641 26 17986404295416275502", "392239 28 17561072618872766002", "4280585 95 17967246477780546352", "437795 70 18118101621012092661", "44802255 64 15075711444586576292", "46194498 28 17823420572995021375", "463206 1 18200869707849825711", "469060 322 18339623591018057286", "6287921 2 18342751735710813715", "6669772 16 17684395097480937100", "6913067 236 18339629067291218234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58282, 10, -2 }, { 1017, 10, -2 }, { 412, 10, -2 }, { 234, 10, -2 }, { 513, 10, -2 }, { 106, 10, -2 }, { -44, 10, -2 }, { -718, 10, -2 }, { 15, 10, -2 }, { -337, 10, -2 }, { 243, 10, -2 }, { 286, 10, -2 }, { 46, 10, -2 }, { 58, 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 { 1258328, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3213, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 124, 191, 90, 239, 221, 26, 164, 181, 74, 118, 61, 7, 246, 5, 47, 68, 196, 134, 44, 82, 189, 43, 168, 25, 232, 211, 135, 97, 198, 159, 165, 158, 167, 227, 55, 49, 120, 69, 163, 206, 128, 226, 161, 235, 215, 178, 236, 230, 66, 30, 107, 73, 136, 219, 9, 125, 78, 35, 208, 247, 84, 21, 172, 213, 48, 197, 141, 200, 220, 155, 179, 234, 185, 126, 222, 94, 28, 123, 29, 53, 54, 205, 187, 113, 72, 104, 194, 193, 111, 229, 182, 252, 65, 146, 51, 156, 14, 46, 22, 106, 129, 16, 59, 216, 241, 148, 37, 143, 214, 186, 223, 62, 41, 150, 184, 110, 33, 86, 20, 233, 131, 12, 88, 114, 203, 255, 117, 137, 56, 171, 244, 83, 151, 52, 109, 149, 243, 204, 144, 218, 177, 122, 121, 154, 188, 15, 237, 67, 242, 6, 175, 153, 173, 85, 212, 119, 11, 207, 170, 95, 224, 210, 250, 92, 75, 81, 157, 70, 195, 116, 166, 10, 249, 34, 102, 248, 8, 60, 183, 238, 96, 27, 45, 63, 201, 79, 240, 142, 4, 145, 42, 228, 40, 100, 36, 99, 180, 50, 103, 192, 13, 174, 162, 32, 23, 147, 251, 127, 76, 138, 31, 199, 169, 133, 64, 132, 140, 58, 18, 57, 254, 98, 139, 152, 105, 225, 130, 112, 209, 39, 91, 71, 115, 176, 2, 19, 202, 17, 101, 190, 89, 231, 80, 77, 87, 217, 24, 38, 253, 160, 3, 245, 108, 93 } } } } }, 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 1.45", "11 0.36", "13 0.57", "14 -0.01", "15 0.31", "16 -0.15", "17 0.12", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "26 0.08", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.65", "30 0.28", "38 0.37", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.36", "50 0.15", "6 -0.85", "7 -0.55", "8 -0.62", "9 0.42" } }, { 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 { 7, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "1 8 acceptor", "5 6 9 10 11 12 rings", "6 14 15 16 18 19 20 rings", "6 17 21 22 25 26 29 rings", "6 8 15 18 23 24 27 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }