PC-Compounds ::= { { id { id cid 44357321 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, n, n, n, n, n, n, 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 }, charge { { aid 9, value -1 }, { aid 11, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 29, 29, 30, 31, 33 }, aid2 { 6, 8, 9, 10, 7, 8, 11, 12, 21, 22, 19, 48, 20, 49, 23, 29, 21, 28, 30, 24, 27, 47, 30, 31, 28, 33, 32, 33, 32, 54, 55, 20, 21, 34, 22, 35, 36, 23, 37, 38, 39, 25, 29, 40, 26, 41, 42, 27, 43, 44, 45, 46, 31, 50, 51, 52, 32, 53 }, order { single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, double, single } }, stereo { tetrahedral { center 19, above 4, top 20, bottom 21, below 34, parity any, type tetrahedral }, tetrahedral { center 20, above 5, top 22, bottom 19, below 35, parity counterclockwise, type tetrahedral }, tetrahedral { center 21, above 3, top 13, bottom 19, below 36, parity clockwise, type tetrahedral }, tetrahedral { center 22, above 3, top 20, bottom 23, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 24, above 14, top 25, bottom 29, below 40, 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, 54, 55 }, conformers { { x { { -7467, 10, -4 }, { -32528, 10, -4 }, { 22695, 10, -4 }, { 38934, 10, -4 }, { 13272, 10, -4 }, { -3422, 10, -4 }, { -4406, 10, -3 }, { -21912, 10, -4 }, { -9881, 10, -4 }, { 2139, 10, -4 }, { -38257, 10, -4 }, { -2616, 10, -3 }, { 40073, 10, -4 }, { -51346, 10, -4 }, { 54174, 10, -4 }, { 18916, 10, -4 }, { 22348, 10, -4 }, { 4413, 10, -3 }, { 33264, 10, -4 }, { 18198, 10, -4 }, { 35283, 10, -4 }, { 13579, 10, -4 }, { -638, 10, -4 }, { -53358, 10, -4 }, { -6556, 10, -3 }, { -73919, 10, -4 }, { -64702, 10, -4 }, { 32307, 10, -4 }, { -41128, 10, -4 }, { 53125, 10, -4 }, { 41239, 10, -4 }, { 35812, 10, -4 }, { 14848, 10, -4 }, { 38015, 10, -4 }, { 14784, 10, -4 }, { 42842, 10, -4 }, { 14916, 10, -4 }, { -2116, 10, -4 }, { -7776, 10, -4 }, { -55757, 10, -4 }, { -71115, 10, -4 }, { -62775, 10, -4 }, { -77344, 10, -4 }, { -82753, 10, -4 }, { -65159, 10, -4 }, { -67438, 10, -4 }, { -47577, 10, -4 }, { 48505, 10, -4 }, { 16893, 10, -4 }, { -32614, 10, -4 }, { -38297, 10, -4 }, { 61387, 10, -4 }, { 4112, 10, -4 }, { 5418, 10, -3 }, { 39945, 10, -4 } }, y { { -13884, 10, -4 }, { 1861, 10, -4 }, { -18679, 10, -4 }, { -33783, 10, -4 }, { -8658, 10, -4 }, { -25218, 10, -4 }, { 312, 10, -4 }, { -9305, 10, -4 }, { -20846, 10, -4 }, { -223, 10, -3 }, { -3014, 10, -4 }, { 15548, 10, -4 }, { -2459, 10, -4 }, { 6694, 10, -4 }, { 14689, 10, -4 }, { 9468, 10, -4 }, { 33519, 10, -4 }, { 43297, 10, -4 }, { -20872, 10, -4 }, { -21492, 10, -4 }, { -16737, 10, -4 }, { -25223, 10, -4 }, { -21192, 10, -4 }, { 1835, 10, -4 }, { 9728, 10, -4 }, { 11235, 10, -4 }, { 7176, 10, -4 }, { 8748, 10, -4 }, { 4242, 10, -4 }, { 1622, 10, -4 }, { 1927, 10, -3 }, { 32042, 10, -4 }, { 22306, 10, -4 }, { -13973, 10, -4 }, { -28786, 10, -4 }, { -2279, 10, -3 }, { -35983, 10, -4 }, { -10393, 10, -4 }, { -26191, 10, -4 }, { -8878, 10, -4 }, { 4605, 10, -4 }, { 19658, 10, -4 }, { 21584, 10, -4 }, { 4767, 10, -4 }, { 14219, 10, -4 }, { -2728, 10, -4 }, { 16175, 10, -4 }, { -33038, 10, -4 }, { -6523, 10, -4 }, { -1576, 10, -4 }, { 14829, 10, -4 }, { -5344, 10, -4 }, { 23854, 10, -4 }, { 42224, 10, -4 }, { 52472, 10, -4 } }, z { { -22159, 10, -4 }, { -21487, 10, -4 }, { -3267, 10, -4 }, { 20259, 10, -4 }, { 23365, 10, -4 }, { -11087, 10, -4 }, { -9994, 10, -4 }, { -16054, 10, -4 }, { -35376, 10, -4 }, { -21195, 10, -4 }, { -34617, 10, -4 }, { -2043, 10, -3 }, { 2027, 10, -4 }, { 25652, 10, -4 }, { 7, 10, -4 }, { 1601, 10, -4 }, { -718, 10, -4 }, { -2308, 10, -4 }, { 18122, 10, -4 }, { 19726, 10, -4 }, { 349, 10, -3 }, { 5703, 10, -4 }, { 2227, 10, -4 }, { 11991, 10, -4 }, { 7489, 10, -4 }, { 20141, 10, -4 }, { 31562, 10, -4 }, { 1244, 10, -4 }, { 3312, 10, -4 }, { 1241, 10, -4 }, { -6, 10, -4 }, { -1009, 10, -4 }, { 55, 10, -3 }, { 25179, 10, -4 }, { 27136, 10, -4 }, { -1651, 10, -4 }, { 4004, 10, -4 }, { 3206, 10, -4 }, { 8848, 10, -4 }, { 12095, 10, -4 }, { -433, 10, -4 }, { 3738, 10, -4 }, { 2122, 10, -3 }, { 19822, 10, -4 }, { 39924, 10, -4 }, { 35375, 10, -4 }, { 25305, 10, -4 }, { 18707, 10, -4 }, { 32133, 10, -4 }, { 7011, 10, -4 }, { 3325, 10, -4 }, { 1636, 10, -4 }, { 739, 10, -4 }, { -2528, 10, -4 }, { -302, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "02A4D6C900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 519274, 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 { 102129, 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 { "10615611 76 18131347527485035591", "10674148 151 17775015587680249004", "10906281 52 18194115455808882376", "1200032 147 17987258748657135093", "12128747 34 17678731246914074781", "12633257 1 18410853223231487747", "13627175 23 18272366495149192133", "13782708 43 16733540499248204450", "13828863 39 18338806735788686793", "14705955 166 17240482473128456885", "14765038 42 18270683189812651916", "14840074 17 18131072606781808609", "14950920 106 18334582296414210641", "15297060 5 16988851578662620734", "21033648 29 17095519587636236889", "21033650 10 16414905461213393335", "21458453 9 17169849992109608041", "21585480 29 17823148972465467747", "21716022 299 14690068387740413751", "21796203 349 18337671906597292026", "22122407 14 18192132829657772821", "3178227 256 18187366537140862072", "3459 110 18260269681232091235", "38570 142 18199765771930884044", "392239 28 18114459041519598751", "437795 51 18114473288126508302", "445580 8 17846498089374939617", "469060 322 16227995145975160911", "46939830 39 15257826415716115605", "581034 39 17131551622828550185", "5895379 119 17346019182350337358" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59824, 10, -2 }, { 1511, 10, -2 }, { 382, 10, -2 }, { 312, 10, -2 }, { 2383, 10, -2 }, { 171, 10, -2 }, { 144, 10, -2 }, { 855, 10, -2 }, { -1033, 10, -2 }, { -724, 10, -2 }, { -47, 10, -2 }, { 546, 10, -2 }, { -161, 10, -2 }, { -3, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1240649, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3435, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 141, 168, 21, 74, 94, 71, 6, 146, 40, 54, 36, 48, 67, 84, 111, 61, 130, 143, 142, 98, 56, 184, 29, 132, 81, 167, 58, 9, 76, 79, 186, 169, 10, 187, 33, 178, 3, 185, 149, 32, 177, 166, 51, 102, 92, 62, 37, 93, 139, 59, 63, 126, 18, 77, 114, 43, 135, 35, 120, 173, 23, 95, 159, 14, 86, 42, 27, 80, 134, 170, 45, 11, 182, 39, 83, 123, 147, 78, 5, 156, 91, 87, 118, 66, 44, 151, 47, 75, 112, 96, 181, 125, 20, 148, 113, 28, 8, 107, 53, 97, 155, 60, 50, 41, 4, 163, 162, 25, 136, 64, 165, 121, 160, 26, 153, 128, 89, 129, 104, 138, 90, 17, 175, 38, 119, 22, 137, 65, 49, 145, 108, 13, 30, 157, 73, 188, 117, 12, 158, 68, 133, 109, 69, 100, 174, 34, 176, 150, 124, 15, 82, 70, 189, 164, 52, 99, 55, 180, 183, 106, 171, 116, 172, 7, 179, 16, 72, 152, 103, 85, 2, 140, 57, 31, 127, 19, 144, 154, 46, 131, 105, 24, 101, 110, 115, 88, 122, 161 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 1.44", "10 -0.95", "11 -0.95", "12 -0.95", "13 0.05", "14 -0.9", "15 -0.57", "16 -0.57", "17 -0.62", "18 -0.9", "19 0.28", "2 1.44", "20 0.28", "21 0.54", "22 0.28", "23 0.28", "24 0.27", "27 0.27", "28 0.11", "29 0.28", "3 -0.56", "30 0.04", "31 0.23", "32 0.41", "33 0.47", "4 -0.68", "47 0.36", "48 0.4", "49 0.4", "5 -0.68", "52 0.15", "53 0.15", "54 0.4", "55 0.4", "6 -0.55", "7 -0.55", "8 -0.54", "9 -0.95" } }, { 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 { 11, 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 { "20", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 14 cation", "1 14 donor", "1 18 cation", "1 18 donor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 9 acceptor", "3 13 15 30 cation", "3 13 16 28 cation", "3 16 17 33 cation", "5 13 15 28 30 31 rings", "5 14 24 25 26 27 rings", "5 3 19 20 21 22 rings", "6 16 17 28 31 32 33 rings" } } }, count { heavy-atom 33, atom-chiral 5, atom-chiral-def 4, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }