PC-Compounds ::= { { id { id cid 9913716 }, 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, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 34, 35, 36, 37, 37, 37 }, aid2 { 16, 24, 12, 54, 12, 21, 8, 11, 41, 26, 29, 55, 29, 36, 9, 12, 38, 10, 39, 40, 13, 14, 15, 17, 18, 42, 19, 43, 20, 21, 18, 19, 22, 44, 45, 46, 23, 47, 25, 23, 48, 49, 26, 50, 51, 27, 28, 52, 53, 30, 56, 31, 57, 32, 33, 58, 33, 59, 35, 60, 61, 35, 36, 37, 62, 63, 64, 65, 66 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 12, bottom 9, below 38, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { 21832, 10, -4 }, { -35114, 10, -4 }, { -23038, 10, -4 }, { -20366, 10, -4 }, { -33603, 10, -4 }, { 42023, 10, -4 }, { 50167, 10, -4 }, { -37805, 10, -4 }, { -33834, 10, -4 }, { -18938, 10, -4 }, { -40852, 10, -4 }, { -31105, 10, -4 }, { -13348, 10, -4 }, { -11133, 10, -4 }, { -36449, 10, -4 }, { 8403, 10, -4 }, { -53042, 10, -4 }, { 414, 10, -4 }, { 2629, 10, -4 }, { -43919, 10, -4 }, { -23921, 10, -4 }, { -60513, 10, -4 }, { -55951, 10, -4 }, { 30094, 10, -4 }, { -14962, 10, -4 }, { 43631, 10, -4 }, { -18701, 10, -4 }, { -3307, 10, -4 }, { 52589, 10, -4 }, { -10327, 10, -4 }, { 5067, 10, -4 }, { 6558, 10, -3 }, { 1556, 10, -4 }, { 73949, 10, -4 }, { 76287, 10, -4 }, { 60824, 10, -4 }, { 85181, 10, -4 }, { -48559, 10, -4 }, { -38896, 10, -4 }, { -37296, 10, -4 }, { -24477, 10, -4 }, { -19458, 10, -4 }, { -15507, 10, -4 }, { -57129, 10, -4 }, { 4855, 10, -4 }, { 8437, 10, -4 }, { -41974, 10, -4 }, { -69928, 10, -4 }, { -61984, 10, -4 }, { 25699, 10, -4 }, { 31412, 10, -4 }, { 50019, 10, -4 }, { 48161, 10, -4 }, { -30753, 10, -4 }, { 32722, 10, -4 }, { -26498, 10, -4 }, { -36, 10, -3 }, { -12828, 10, -4 }, { 14336, 10, -4 }, { 67768, 10, -4 }, { 8126, 10, -4 }, { 86402, 10, -4 }, { 58358, 10, -4 }, { 88985, 10, -4 }, { 81976, 10, -4 }, { 93387, 10, -4 } }, y { { 26621, 10, -4 }, { 40997, 10, -4 }, { 22957, 10, -4 }, { -13919, 10, -4 }, { 7114, 10, -4 }, { 12574, 10, -4 }, { -9075, 10, -4 }, { 20987, 10, -4 }, { 27581, 10, -4 }, { 27323, 10, -4 }, { -3091, 10, -4 }, { 28054, 10, -4 }, { 1657, 10, -3 }, { 37843, 10, -4 }, { -1649, 10, -3 }, { 26849, 10, -4 }, { -292, 10, -4 }, { 16332, 10, -4 }, { 37604, 10, -4 }, { -26643, 10, -4 }, { -19973, 10, -4 }, { -10445, 10, -4 }, { -2362, 10, -3 }, { 33186, 10, -4 }, { -30764, 10, -4 }, { 26312, 10, -4 }, { -37638, 10, -4 }, { -33425, 10, -4 }, { 3784, 10, -4 }, { -47725, 10, -4 }, { -43512, 10, -4 }, { 8428, 10, -4 }, { -50662, 10, -4 }, { -13378, 10, -4 }, { -278, 10, -4 }, { -17247, 10, -4 }, { -22938, 10, -4 }, { 21908, 10, -4 }, { 22777, 10, -4 }, { 38003, 10, -4 }, { 4934, 10, -4 }, { 8353, 10, -4 }, { 46368, 10, -4 }, { 9743, 10, -4 }, { 7929, 10, -4 }, { 46135, 10, -4 }, { -37218, 10, -4 }, { -8114, 10, -4 }, { -31571, 10, -4 }, { 32827, 10, -4 }, { 43643, 10, -4 }, { 31783, 10, -4 }, { 26632, 10, -4 }, { 45557, 10, -4 }, { 8947, 10, -4 }, { -3504, 10, -3 }, { -27992, 10, -4 }, { -53022, 10, -4 }, { -45783, 10, -4 }, { 1857, 10, -3 }, { -58446, 10, -4 }, { 3244, 10, -4 }, { -27332, 10, -4 }, { -2229, 10, -3 }, { -33238, 10, -4 }, { -20802, 10, -4 } }, z { { -15013, 10, -4 }, { 20072, 10, -4 }, { 26663, 10, -4 }, { 18644, 10, -4 }, { 7453, 10, -4 }, { -679, 10, -4 }, { 5029, 10, -4 }, { 7374, 10, -4 }, { -5882, 10, -4 }, { -8322, 10, -4 }, { 1584, 10, -4 }, { 18996, 10, -4 }, { -15041, 10, -4 }, { -3805, 10, -4 }, { 1858, 10, -4 }, { -12818, 10, -4 }, { -4922, 10, -4 }, { -17303, 10, -4 }, { -607, 10, -3 }, { -4117, 10, -4 }, { 8443, 10, -4 }, { -10897, 10, -4 }, { -10494, 10, -4 }, { -5411, 10, -4 }, { 3343, 10, -4 }, { -4838, 10, -4 }, { -7978, 10, -4 }, { 10159, 10, -4 }, { 1059, 10, -4 }, { -12743, 10, -4 }, { 5395, 10, -4 }, { -1338, 10, -4 }, { -6056, 10, -4 }, { 4402, 10, -4 }, { 367, 10, -4 }, { 6582, 10, -4 }, { 6304, 10, -4 }, { 9292, 10, -4 }, { -14347, 10, -4 }, { -6078, 10, -4 }, { 11289, 10, -4 }, { -18657, 10, -4 }, { 1301, 10, -4 }, { -5588, 10, -4 }, { -2257, 10, -3 }, { -2689, 10, -4 }, { -2554, 10, -4 }, { -15783, 10, -4 }, { -1478, 10, -3 }, { 4648, 10, -4 }, { -8416, 10, -4 }, { 2189, 10, -4 }, { -14819, 10, -4 }, { 27583, 10, -4 }, { 1082, 10, -4 }, { -1496, 10, -3 }, { 19081, 10, -4 }, { -21892, 10, -4 }, { 10583, 10, -4 }, { -4504, 10, -4 }, { -9823, 10, -4 }, { -1461, 10, -4 }, { 9756, 10, -4 }, { 16545, 10, -4 }, { 4407, 10, -4 }, { -63, 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 "0097457400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1441515, 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 { 6603, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10254770 206 18335968857691529626", "10305334 12 18269556048543833253", "11763389 116 18335974268912596518", "12355185 1 17987497364418508197", "12522641 33 17753876231085749549", "13165053 137 18262797363474363235", "13347071 3 18270119144879810742", "14068700 675 18271239529979605509", "14950920 106 18202004330814726064", "15001296 14 17897434210845474808", "15297060 5 18201722795370058113", "15320467 1 18408601470519972358", "16628084 112 18190741041226451575", "19301676 85 18263357165026949223", "20764821 26 18264230044330773052", "21703447 108 16541859742654424983", "229767 44 18410017632642446850", "354706 109 18268124557529715256", "6371009 1 18410291423828024918" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 72302, 10, -2 }, { 1717, 10, -2 }, { 755, 10, -2 }, { 157, 10, -2 }, { 3971, 10, -2 }, { 338, 10, -2 }, { -58, 10, -2 }, { 64, 10, -1 }, { -162, 10, -2 }, { -342, 10, -2 }, { 65, 10, -2 }, { -157, 10, -2 }, { -97, 10, -2 }, { -318, 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 { 1566601, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3922, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 87, 205, 45, 187, 130, 196, 90, 155, 84, 158, 31, 177, 132, 131, 206, 76, 186, 192, 77, 194, 57, 40, 60, 48, 88, 191, 125, 140, 161, 83, 174, 126, 73, 99, 66, 181, 185, 119, 183, 44, 53, 105, 150, 81, 64, 159, 70, 54, 167, 58, 120, 121, 182, 139, 34, 207, 160, 154, 190, 184, 162, 78, 189, 72, 163, 12, 108, 29, 5, 118, 74, 9, 71, 107, 59, 111, 133, 13, 49, 173, 65, 25, 199, 100, 75, 3, 102, 195, 8, 79, 43, 56, 129, 95, 148, 175, 109, 124, 208, 23, 106, 112, 198, 172, 156, 96, 180, 42, 171, 63, 115, 21, 144, 80, 136, 113, 20, 7, 117, 138, 166, 210, 18, 176, 103, 67, 94, 193, 39, 91, 104, 127, 151, 179, 143, 197, 10, 178, 110, 114, 157, 149, 188, 122, 86, 147, 165, 101, 92, 200, 145, 85, 51, 33, 209, 46, 50, 17, 47, 62, 11, 169, 82, 170, 97, 4, 128, 135, 204, 123, 68, 164, 26, 30, 141, 14, 24, 134, 203, 152, 52, 38, 142, 201, 28, 137, 98, 93, 2, 27, 15, 32, 89, 22, 41, 146, 153, 36, 69, 55, 19, 37, 168, 61, 116, 35, 16, 6, 202 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.36", "10 -0.14", "11 0.1", "12 0.66", "13 -0.15", "14 -0.15", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 0.4", "22 -0.15", "23 -0.15", "24 0.28", "25 0.09", "26 0.37", "27 -0.15", "28 -0.15", "29 0.41", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.14", "35 -0.15", "36 0.16", "37 0.14", "4 -0.57", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.87", "54 0.5", "55 0.4", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "7 -0.62", "8 0.43", "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 { 12, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 donor", "3 2 3 12 anion", "3 6 7 29 cation", "6 10 13 14 16 18 19 rings", "6 11 15 17 20 22 23 rings", "6 25 27 28 30 31 33 rings", "6 7 29 32 34 35 36 rings" } } }, count { heavy-atom 37, 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 8 } } }