PC-Compounds ::= { { id { id cid 51577 }, 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 }, element { o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 8, 25, 9, 26, 10, 29, 12, 30, 14, 31, 7, 11, 13, 8, 12, 15, 9, 16, 10, 17, 11, 18, 19, 20, 21, 22, 14, 23, 24, 27, 28 }, order { 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, single, single, single } }, stereo { tetrahedral { center 7, above 6, top 8, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 7, bottom 9, below 16, parity any, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 10, below 17, parity any, type tetrahedral }, tetrahedral { center 10, above 3, top 9, bottom 11, below 18, 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, 24, 25, 26, 27, 28, 29, 30, 31 }, conformers { { x { { -14509, 10, -4 }, { -32281, 10, -4 }, { -14077, 10, -4 }, { -8197, 10, -4 }, { 45446, 10, -4 }, { 8783, 10, -4 }, { -171, 10, -4 }, { -14467, 10, -4 }, { -19636, 10, -4 }, { -9762, 10, -4 }, { 4374, 10, -4 }, { -227, 10, -4 }, { 22767, 10, -4 }, { 31957, 10, -4 }, { 3292, 10, -4 }, { -21512, 10, -4 }, { -21425, 10, -4 }, { -9791, 10, -4 }, { 4925, 10, -4 }, { 10663, 10, -4 }, { 9778, 10, -4 }, { -432, 10, -3 }, { 24406, 10, -4 }, { 25819, 10, -4 }, { -11738, 10, -4 }, { -31051, 10, -4 }, { 31057, 10, -4 }, { 30284, 10, -4 }, { -13998, 10, -4 }, { -4094, 10, -4 }, { 46261, 10, -4 } }, y { { -3942, 10, -4 }, { 8414, 10, -4 }, { 25265, 10, -4 }, { -30946, 10, -4 }, { 4394, 10, -4 }, { -55, 10, -4 }, { -11821, 10, -4 }, { -7586, 10, -4 }, { 407, 10, -3 }, { 15735, 10, -4 }, { 11021, 10, -4 }, { -19403, 10, -4 }, { -34, 10, -2 }, { 8253, 10, -4 }, { -18766, 10, -4 }, { -15942, 10, -4 }, { 707, 10, -4 }, { 20831, 10, -4 }, { 8316, 10, -4 }, { 19902, 10, -4 }, { -22719, 10, -4 }, { -13467, 10, -4 }, { -6483, 10, -4 }, { -11928, 10, -4 }, { -11745, 10, -4 }, { 1111, 10, -3 }, { 11257, 10, -4 }, { 17042, 10, -4 }, { 2095, 10, -3 }, { -36504, 10, -4 }, { 1988, 10, -4 } }, z { { 20414, 10, -4 }, { 3043, 10, -4 }, { -11661, 10, -4 }, { -922, 10, -3 }, { 1349, 10, -4 }, { 3012, 10, -4 }, { 2566, 10, -4 }, { 6563, 10, -4 }, { -1923, 10, -4 }, { -1952, 10, -4 }, { -5516, 10, -4 }, { -10788, 10, -4 }, { 466, 10, -4 }, { 3648, 10, -4 }, { 10352, 10, -4 }, { 5755, 10, -4 }, { -12198, 10, -4 }, { 7755, 10, -4 }, { -16144, 10, -4 }, { -4416, 10, -4 }, { -13704, 10, -4 }, { -19007, 10, -4 }, { -9935, 10, -4 }, { 6669, 10, -4 }, { 25511, 10, -4 }, { 12305, 10, -4 }, { 14137, 10, -4 }, { -2608, 10, -4 }, { -20375, 10, -4 }, { -2377, 10, -4 }, { -8038, 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 "0000C97900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 29034, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 60912, 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 18126284147126248254", "12119455 92 18411976927681580552", "12423570 1 11866450303583701815", "12932764 1 18339922718869081872", "13024252 1 16805314522164329138", "13214271 11 17968661639508177640", "14648413 74 17474945429037345021", "14817 1 13951241452109315299", "14993402 34 18340196488015132463", "15309172 13 18342747299135846888", "15775835 57 18341611508030104290", "16945 1 17895203177019174473", "20511035 2 17970647391704512861", "20645477 56 18342172293884705696", "20871998 184 18409453617178375079", "21296965 12 18335977571641745668", "21524375 3 17972579018780707444", "22112679 90 17693395729028509470", "23211744 41 18043810870953666137", "23388829 49 17258774244593463956", "23402539 116 18261106392273910659", "2748010 2 18192999218601918868", "3250762 1 17762065337152313245", "6333449 129 18341043103473530708", "69090 78 18413099563640047022", "81228 2 18053082206386618490" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 25379, 10, -2 }, { 452, 10, -2 }, { 24, 10, -1 }, { 113, 10, -2 }, { 552, 10, -2 }, { 1, 10, 0 }, { -29, 10, -2 }, { -177, 10, -2 }, { -8, 10, -1 }, { -124, 10, -2 }, { 123, 10, -2 }, { -55, 10, -2 }, { 18, 10, -2 }, { 26, 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 { 499122, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1514, 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 { 3, 138, 146, 49, 212, 182, 99, 71, 98, 143, 139, 57, 191, 119, 55, 194, 186, 137, 116, 59, 129, 95, 201, 158, 154, 79, 171, 35, 118, 102, 188, 136, 56, 144, 166, 50, 195, 193, 177, 205, 115, 180, 173, 1, 172, 197, 123, 211, 189, 141, 33, 131, 168, 67, 160, 112, 12, 199, 117, 63, 145, 190, 209, 18, 27, 84, 82, 207, 208, 105, 96, 20, 128, 7, 92, 58, 161, 80, 111, 169, 24, 185, 164, 88, 87, 200, 51, 106, 170, 162, 213, 127, 175, 52, 167, 85, 204, 104, 142, 14, 187, 17, 107, 97, 90, 163, 202, 86, 25, 122, 135, 89, 124, 40, 38, 156, 174, 73, 120, 34, 103, 91, 151, 44, 183, 147, 181, 206, 132, 203, 176, 60, 11, 16, 148, 81, 42, 6, 210, 165, 140, 110, 113, 8, 109, 157, 121, 159, 83, 36, 108, 150, 184, 93, 37, 10, 30, 4, 22, 133, 101, 48, 28, 76, 130, 149, 114, 41, 178, 9, 100, 66, 134, 19, 75, 94, 68, 78, 74, 45, 53, 179, 192, 196, 72, 65, 31, 62, 5, 46, 126, 13, 125, 198, 39, 32, 69, 152, 21, 155, 15, 47, 77, 54, 64, 61, 23, 70, 43, 153, 26, 29, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.68", "10 0.28", "11 0.27", "12 0.28", "13 0.27", "14 0.28", "2 -0.68", "25 0.4", "26 0.4", "29 0.4", "3 -0.68", "30 0.4", "31 0.4", "4 -0.68", "5 -0.68", "6 -0.81", "7 0.27", "8 0.28", "9 0.28" } }, { 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 { 42, 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 { "12", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 cation", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 14, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }