PC-Compounds ::= { { id { id cid 9576738 }, 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, s, o, o, o, o, o, o, o, o, o, o, n, n, 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, 1, 2, 2, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22, 23, 23, 24, 24, 25, 26, 27, 28, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 19, 21, 9, 10, 11, 12, 18, 19, 15, 39, 16, 40, 17, 41, 20, 44, 27, 31, 14, 53, 25, 26, 46, 21, 16, 17, 32, 18, 33, 19, 34, 20, 35, 36, 37, 38, 22, 23, 42, 43, 24, 26, 25, 27, 28, 45, 29, 30, 47, 30, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, 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, double, double, single, single, single, double, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 15, above 4, top 16, bottom 17, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 5, top 15, bottom 18, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 17, above 6, top 19, bottom 15, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 18, above 3, top 16, bottom 20, below 35, parity clockwise, type tetrahedral }, tetrahedral { center 19, above 1, top 17, bottom 3, below 36, parity counterclockwise, type tetrahedral }, planar { left 14, ltop -1, lbottom 9, right 21, rtop 22, rbottom 1, 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 }, conformers { { x { { 12711, 10, -4 }, { 128, 10, -4 }, { 19851, 10, -4 }, { 56898, 10, -4 }, { 45263, 10, -4 }, { 36393, 10, -4 }, { 8446, 10, -4 }, { -10723, 10, -4 }, { 4067, 10, -4 }, { 14405, 10, -4 }, { -389, 10, -3 }, { -861, 10, -3 }, { -47305, 10, -4 }, { -6725, 10, -4 }, { 42899, 10, -4 }, { 40276, 10, -4 }, { 35597, 10, -4 }, { 25272, 10, -4 }, { 209, 10, -2 }, { 22445, 10, -4 }, { -359, 10, -3 }, { -12817, 10, -4 }, { -26332, 10, -4 }, { -3018, 10, -3 }, { -43509, 10, -4 }, { -3686, 10, -3 }, { -23776, 10, -4 }, { -50783, 10, -4 }, { -30926, 10, -4 }, { -44221, 10, -4 }, { -5302, 10, -4 }, { 40067, 10, -4 }, { 45644, 10, -4 }, { 40778, 10, -4 }, { 20046, 10, -4 }, { 15523, 10, -4 }, { 26921, 10, -4 }, { 26166, 10, -4 }, { 58215, 10, -4 }, { 54719, 10, -4 }, { 31582, 10, -4 }, { -8234, 10, -4 }, { -13887, 10, -4 }, { 4513, 10, -4 }, { -37999, 10, -4 }, { -56473, 10, -4 }, { -61133, 10, -4 }, { -2673, 10, -3 }, { -49598, 10, -4 }, { 5, 10, -1 }, { -4973, 10, -4 }, { -10558, 10, -4 }, { 19569, 10, -4 } }, y { { -10524, 10, -4 }, { -35546, 10, -4 }, { -1586, 10, -4 }, { 12277, 10, -4 }, { 20416, 10, -4 }, { 8684, 10, -4 }, { 2353, 10, -4 }, { 21949, 10, -4 }, { -25818, 10, -4 }, { -42419, 10, -4 }, { -27232, 10, -4 }, { -46023, 10, -4 }, { -4457, 10, -4 }, { -17862, 10, -4 }, { 1328, 10, -3 }, { 9924, 10, -4 }, { 3582, 10, -4 }, { 8285, 10, -4 }, { 2103, 10, -4 }, { 3757, 10, -4 }, { -10139, 10, -4 }, { -177, 10, -4 }, { 163, 10, -4 }, { 8512, 10, -4 }, { 5415, 10, -4 }, { -7702, 10, -4 }, { 18439, 10, -4 }, { 11776, 10, -4 }, { 24883, 10, -4 }, { 21588, 10, -4 }, { 32099, 10, -4 }, { 23664, 10, -4 }, { 736, 10, -4 }, { -6097, 10, -4 }, { 17755, 10, -4 }, { 11516, 10, -4 }, { -6043, 10, -4 }, { 10869, 10, -4 }, { 1436, 10, -3 }, { 21455, 10, -4 }, { 2503, 10, -4 }, { 9765, 10, -4 }, { -3134, 10, -4 }, { 11203, 10, -4 }, { -15315, 10, -4 }, { -8694, 10, -4 }, { 9216, 10, -4 }, { 32607, 10, -4 }, { 26709, 10, -4 }, { 33851, 10, -4 }, { 29057, 10, -4 }, { 41622, 10, -4 }, { -45946, 10, -4 } }, z { { 22073, 10, -4 }, { -10941, 10, -4 }, { -208, 10, -3 }, { 9065, 10, -4 }, { -16554, 10, -4 }, { 29035, 10, -4 }, { -26748, 10, -4 }, { -461, 10, -4 }, { 1559, 10, -4 }, { -14769, 10, -4 }, { -22132, 10, -4 }, { -5996, 10, -4 }, { 11021, 10, -4 }, { 5452, 10, -4 }, { 6383, 10, -4 }, { -8302, 10, -4 }, { 15729, 10, -4 }, { -10863, 10, -4 }, { 11669, 10, -4 }, { -25152, 10, -4 }, { 15379, 10, -4 }, { 22187, 10, -4 }, { 15671, 10, -4 }, { 4993, 10, -4 }, { 2207, 10, -4 }, { 19257, 10, -4 }, { -2686, 10, -4 }, { -7916, 10, -4 }, { -12846, 10, -4 }, { -15403, 10, -4 }, { -8829, 10, -4 }, { 8504, 10, -4 }, { -1098, 10, -3 }, { 15509, 10, -4 }, { -9172, 10, -4 }, { 13339, 10, -4 }, { -27099, 10, -4 }, { -32586, 10, -4 }, { 18474, 10, -4 }, { -14537, 10, -4 }, { 34799, 10, -4 }, { 22146, 10, -4 }, { 32703, 10, -4 }, { -26071, 10, -4 }, { 26848, 10, -4 }, { 11352, 10, -4 }, { -9915, 10, -4 }, { -19207, 10, -4 }, { -23344, 10, -4 }, { -5597, 10, -4 }, { -19331, 10, -4 }, { -7492, 10, -4 }, { -7146, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0092212200000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 748281, 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 { 101675, 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 { "10764073 3 16517914131453032970", "10906281 52 18187652358651018769", "12156800 1 17412983851271195879", "12467345 10 16805040739564275288", "13149001 5 17559381659813930913", "13383661 66 16841326956139339407", "133893 2 17982186529703766883", "13911987 19 18272646874418963505", "14251764 3 18272930522728064824", "14790565 3 17536865582504529117", "17980427 23 17749101184538577053", "20511986 3 17313653953738548708", "20715895 44 16952515902669055557", "21033648 29 18271231773153203264", "21756936 100 17677901317466631984", "23559900 14 17973165020166276991", "23598288 3 18041560372509985530", "238 59 18196382419964764391", "26353 1 17118312742093862958", "3493558 16 14926502162644989465", "44802255 64 18192736616355390782", "469060 322 18268428109155376567", "5951187 136 17033847761243912861", "6669772 16 17917982872420613506" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57701, 10, -2 }, { 939, 10, -2 }, { 406, 10, -2 }, { 268, 10, -2 }, { 15, 10, -2 }, { 433, 10, -2 }, { 3, 10, -2 }, { -708, 10, -2 }, { -132, 10, -2 }, { -27, 10, -2 }, { 312, 10, -2 }, { 143, 10, -2 }, { 8, 10, -1 }, { 125, 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 { 1196402, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3318, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 219, 35, 145, 54, 225, 58, 151, 140, 91, 115, 37, 159, 165, 86, 169, 10, 76, 178, 106, 217, 230, 69, 74, 195, 55, 231, 183, 121, 203, 81, 227, 60, 38, 36, 51, 135, 216, 190, 153, 215, 146, 173, 77, 107, 150, 82, 111, 138, 32, 155, 63, 214, 28, 161, 171, 197, 84, 16, 120, 126, 17, 179, 40, 221, 61, 163, 152, 39, 224, 164, 49, 166, 96, 13, 56, 66, 139, 20, 228, 160, 128, 52, 193, 22, 210, 79, 57, 62, 33, 25, 117, 119, 184, 113, 41, 59, 78, 192, 141, 129, 213, 102, 65, 26, 136, 7, 200, 191, 180, 226, 11, 209, 204, 112, 134, 116, 83, 3, 99, 175, 114, 42, 143, 220, 100, 21, 156, 19, 53, 105, 148, 125, 222, 229, 147, 177, 212, 202, 109, 95, 46, 205, 131, 194, 201, 124, 174, 186, 172, 218, 27, 94, 149, 68, 67, 73, 31, 187, 29, 34, 154, 167, 5, 127, 188, 44, 168, 1, 30, 208, 85, 24, 223, 196, 98, 9, 170, 92, 118, 123, 93, 158, 50, 144, 89, 71, 207, 199, 157, 101, 130, 211, 6, 133, 206, 45, 142, 47, 87, 185, 137, 182, 8, 162, 14, 110, 189, 90, 75, 198, 70, 15, 23, 132, 97, 108, 103, 2, 181, 12, 122, 43, 88, 72, 18, 80, 64, 176, 48, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.37", "10 -0.68", "11 -0.65", "12 -0.65", "13 0.03", "14 -0.51", "15 0.28", "16 0.28", "17 0.28", "18 0.28", "19 0.51", "2 1.67", "20 0.28", "21 0.53", "22 0.24", "23 -0.18", "25 -0.15", "26 -0.3", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.56", "30 -0.15", "31 0.28", "39 0.4", "4 -0.68", "40 0.4", "41 0.4", "44 0.4", "45 0.15", "46 0.27", "47 0.15", "48 0.15", "49 0.15", "5 -0.68", "53 0.5", "6 -0.68", "7 -0.68", "8 -0.36", "9 -0.12" } }, { 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 { 92, 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 { "20", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 13 cation", "1 13 donor", "1 14 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "4 2 10 11 12 anion", "5 13 23 24 25 26 rings", "6 24 25 27 28 29 30 rings", "6 3 15 16 17 18 19 rings" } } }, count { heavy-atom 31, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }