PC-Compounds ::= { { id { id cid 683 }, 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 }, element { p, p, o, o, o, o, o, o, o, o, o, o, c, c, c, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 2, 2, 3, 4, 4, 5, 6, 7, 8, 9, 10, 13, 13, 13, 14, 14 }, aid2 { 3, 7, 8, 11, 5, 9, 10, 12, 14, 13, 19, 15, 15, 20, 21, 22, 23, 14, 15, 16, 17, 18 }, order { single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 4, top 14, bottom 15, below 16, parity any, 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 }, conformers { { x { { -24262, 10, -4 }, { 22048, 10, -4 }, { -14883, 10, -4 }, { 375, 10, -4 }, { 11389, 10, -4 }, { 18731, 10, -4 }, { -38514, 10, -4 }, { -18536, 10, -4 }, { 18169, 10, -4 }, { 16953, 10, -4 }, { -24735, 10, -4 }, { 36495, 10, -4 }, { -275, 10, -4 }, { -13918, 10, -4 }, { 10962, 10, -4 }, { 1315, 10, -4 }, { -21846, 10, -4 }, { -15537, 10, -4 }, { 8662, 10, -4 }, { -46142, 10, -4 }, { -22014, 10, -4 }, { 21172, 10, -4 }, { 18974, 10, -4 } }, y { { 9012, 10, -4 }, { 11341, 10, -4 }, { -15, 10, -2 }, { -33716, 10, -4 }, { -86, 10, -4 }, { -16664, 10, -4 }, { 144, 10, -3 }, { 822, 10, -3 }, { 14707, 10, -4 }, { 2447, 10, -3 }, { 2281, 10, -3 }, { 7895, 10, -4 }, { -20612, 10, -4 }, { -14776, 10, -4 }, { -12541, 10, -4 }, { -21153, 10, -4 }, { -20808, 10, -4 }, { -15074, 10, -4 }, { -37763, 10, -4 }, { 6195, 10, -4 }, { 14453, 10, -4 }, { 8638, 10, -4 }, { 25302, 10, -4 } }, z { { -424, 10, -4 }, { 1095, 10, -4 }, { 7522, 10, -4 }, { 506, 10, -4 }, { 5204, 10, -4 }, { -8731, 10, -4 }, { -1448, 10, -4 }, { -15526, 10, -4 }, { -14242, 10, -4 }, { 9053, 10, -4 }, { 5461, 10, -4 }, { 3239, 10, -4 }, { 5956, 10, -4 }, { 2564, 10, -4 }, { -227, 10, -4 }, { 16779, 10, -4 }, { 7122, 10, -4 }, { -827, 10, -3 }, { 3597, 10, -4 }, { -5374, 10, -4 }, { -22254, 10, -4 }, { -21339, 10, -4 }, { 18617, 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 "000002AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { -512199, 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 { 55909, 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 { "1 1 18337668620420088190", "13380535 76 18411416245508035642", "13618510 140 18409167705521767437", "14251711 518 17693088570353090413", "14817 1 12696721194492325036", "15775835 57 18260827150200418920", "16945 1 18123766510332856418", "21028194 46 18338516464291536656", "21524375 3 18334290993735045123", "21947302 44 18341899584382195798", "23402539 116 18052246586071202959", "23557571 272 17765161957159930052", "2748010 2 18335717064774839435", "305870 269 18335978671221984138", "7364860 26 18267864973900948683", "7832392 63 17766276475377045185", "81228 2 17686332479232454827" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2577, 10, -1 }, { 474, 10, -2 }, { 304, 10, -2 }, { 101, 10, -2 }, { 95, 10, -2 }, { 142, 10, -2 }, { -3, 10, -1 }, { -284, 10, -2 }, { -11, 10, -2 }, { -32, 10, -2 }, { 31, 10, -2 }, { -7, 10, -2 }, { -32, 10, -2 }, { 27, 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 { 474195, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1631, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 175, 251, 151, 248, 2, 145, 66, 253, 131, 276, 255, 36, 191, 272, 174, 30, 270, 23, 167, 72, 224, 199, 246, 92, 75, 232, 134, 267, 19, 109, 50, 165, 56, 83, 141, 116, 230, 275, 137, 101, 202, 173, 135, 223, 63, 48, 146, 257, 183, 177, 13, 264, 235, 163, 271, 212, 46, 6, 51, 213, 226, 119, 168, 256, 241, 176, 216, 39, 215, 21, 214, 110, 185, 123, 171, 220, 79, 259, 266, 25, 179, 217, 189, 203, 249, 85, 98, 11, 188, 81, 265, 120, 140, 192, 130, 93, 148, 65, 181, 17, 166, 190, 243, 14, 219, 107, 262, 182, 234, 186, 250, 158, 124, 274, 20, 10, 200, 42, 88, 122, 184, 258, 222, 237, 198, 126, 273, 3, 106, 193, 105, 121, 129, 104, 187, 210, 268, 15, 263, 254, 82, 112, 90, 218, 240, 207, 91, 245, 53, 8, 252, 154, 156, 47, 125, 160, 261, 155, 144, 127, 157, 108, 97, 152, 67, 133, 197, 60, 161, 103, 76, 49, 136, 233, 169, 22, 128, 4, 41, 74, 260, 33, 113, 54, 239, 26, 89, 69, 209, 77, 73, 24, 61, 231, 37, 196, 143, 221, 172, 7, 86, 159, 18, 269, 208, 59, 68, 57, 229, 149, 9, 87, 162, 102, 95, 99, 195, 180, 58, 43, 94, 244, 194, 71, 228, 242, 111, 29, 247, 117, 28, 147, 139, 62, 206, 170, 40, 201, 178, 225, 227, 27, 52, 12, 35, 78, 153, 118, 236, 115, 44, 132, 150, 32, 238, 34, 55, 205, 64, 204, 5, 142, 16, 114, 84, 31, 45, 100, 80, 70, 96, 164, 138, 38, 211 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 1.51", "10 -0.77", "11 -0.7", "12 -0.7", "13 0.34", "14 0.28", "15 0.66", "19 0.4", "2 1.51", "20 0.5", "21 0.5", "22 0.5", "23 0.5", "3 -0.55", "4 -0.68", "5 -0.42", "6 -0.57", "7 -0.77", "8 -0.77", "9 -0.77" } }, { 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 { 6, 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 { "11", "1 10 acceptor", "1 11 acceptor", "1 12 acceptor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "4 1 7 8 11 anion", "4 2 9 10 12 anion" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }