PC-Compounds ::= { { id { id cid 12600 }, 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 }, element { o, o, o, o, o, o, o, c, c, c, c, c, c, c, 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, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14 }, aid2 { 8, 21, 9, 22, 10, 23, 11, 24, 12, 27, 13, 14, 28, 9, 10, 15, 11, 16, 12, 17, 13, 18, 19, 20, 14, 25, 26 }, order { 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 } }, stereo { tetrahedral { center 8, above 1, top 9, bottom 10, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 8, bottom 11, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 3, top 8, bottom 12, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 4, top 9, bottom 13, below 18, 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 }, conformers { { x { { -12555, 10, -4 }, { 1154, 10, -4 }, { -25988, 10, -4 }, { 12897, 10, -4 }, { -49752, 10, -4 }, { 25937, 10, -4 }, { 49086, 10, -4 }, { -12977, 10, -4 }, { 205, 10, -4 }, { -25685, 10, -4 }, { 1279, 10, -3 }, { -38917, 10, -4 }, { 25652, 10, -4 }, { 38153, 10, -4 }, { -13598, 10, -4 }, { -102, 10, -4 }, { -25102, 10, -4 }, { 13308, 10, -4 }, { -40231, 10, -4 }, { -39504, 10, -4 }, { -6584, 10, -4 }, { 8386, 10, -4 }, { -32535, 10, -4 }, { 11699, 10, -4 }, { 36499, 10, -4 }, { 4053, 10, -3 }, { -50332, 10, -4 }, { 47149, 10, -4 } }, y { { -16107, 10, -4 }, { 9204, 10, -4 }, { 12332, 10, -4 }, { -12498, 10, -4 }, { 44, 10, -2 }, { 13876, 10, -4 }, { 3608, 10, -4 }, { -5616, 10, -4 }, { 2387, 10, -4 }, { 2878, 10, -4 }, { -6294, 10, -4 }, { -477, 10, -3 }, { 1926, 10, -4 }, { -5328, 10, -4 }, { -10363, 10, -4 }, { 10023, 10, -4 }, { 8552, 10, -4 }, { -13988, 10, -4 }, { -10066, 10, -4 }, { -1201, 10, -3 }, { -23005, 10, -4 }, { 15667, 10, -4 }, { 19151, 10, -4 }, { -5557, 10, -4 }, { -966, 10, -3 }, { -13232, 10, -4 }, { 9541, 10, -4 }, { 10097, 10, -4 } }, z { { -8809, 10, -4 }, { -12267, 10, -4 }, { 974, 10, -3 }, { 14794, 10, -4 }, { -2124, 10, -4 }, { 4036, 10, -4 }, { -4185, 10, -4 }, { 868, 10, -4 }, { 213, 10, -4 }, { -1068, 10, -4 }, { 1997, 10, -4 }, { -704, 10, -4 }, { 1052, 10, -4 }, { -3543, 10, -4 }, { 10749, 10, -4 }, { 8088, 10, -4 }, { -10432, 10, -4 }, { -5778, 10, -4 }, { 8791, 10, -4 }, { -888, 10, -3 }, { -5456, 10, -4 }, { -11619, 10, -4 }, { 747, 10, -3 }, { 215, 10, -2 }, { -13444, 10, -4 }, { 3622, 10, -4 }, { 6105, 10, -4 }, { -11164, 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 "0000313800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 234344, 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 { 66003, 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 { "10219947 1 17167866361342201918", "11062470 55 14201398283016331629", "124424 183 15985106327186773630", "12815109 37 11602539836037326215", "12932764 1 18187910790415471038", "14993402 34 18410853261458360287", "15775835 57 18334011683405799858", "17834072 33 18271806873278278604", "17834076 25 17167863058718112069", "18186145 218 18187635959911396900", "187816 3 16702304550987402827", "190213 19 18407761443023953978", "20279233 1 15068628158308674129", "20645477 70 17531798044347406147", "21119208 17 18201440289622112526", "22485316 2 11963389656863990313", "23402539 116 17489583455261344029", "23402655 69 18411413978044735357", "23559900 14 17775279512824047336", "366044 4 18272652346518378591", "4990 188 18413112749152988990", "58051976 100 17775001331908054422", "69090 78 18131067151555969303" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 24703, 10, -2 }, { 832, 10, -2 }, { 12, 10, -1 }, { 93, 10, -2 }, { 54, 10, -2 }, { 6, 10, -2 }, { 9, 10, -2 }, { -105, 10, -2 }, { -76, 10, -2 }, { 1, 10, -2 }, { 7, 10, -2 }, { -8, 10, -2 }, { 8, 10, -2 }, { -32, 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 { 472229, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1504, 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, 73, 93, 23, 145, 110, 138, 66, 128, 7, 167, 146, 6, 169, 52, 162, 137, 156, 114, 67, 11, 30, 159, 106, 22, 100, 10, 15, 57, 34, 116, 79, 35, 13, 96, 92, 115, 131, 33, 170, 17, 71, 95, 163, 136, 4, 49, 8, 104, 81, 32, 56, 144, 124, 147, 86, 68, 153, 31, 45, 20, 157, 139, 21, 9, 60, 47, 37, 80, 151, 97, 38, 91, 53, 5, 117, 165, 112, 83, 122, 148, 113, 164, 51, 43, 82, 25, 27, 107, 54, 58, 119, 94, 126, 87, 111, 109, 160, 12, 48, 88, 14, 141, 62, 29, 120, 130, 26, 69, 166, 142, 24, 46, 105, 77, 55, 152, 133, 155, 70, 161, 150, 171, 78, 75, 19, 108, 16, 158, 61, 18, 143, 101, 154, 102, 125, 118, 2, 59, 134, 103, 90, 40, 84, 36, 85, 172, 50, 129, 76, 140, 3, 63, 121, 74, 168, 42, 72, 28, 64, 132, 98, 39, 99, 89, 127, 149, 44, 65, 123, 41, 135 } } } } }, 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 -0.68", "10 0.28", "11 0.34", "12 0.28", "13 0.45", "14 0.34", "2 -0.68", "21 0.4", "22 0.4", "23 0.4", "24 0.4", "27 0.4", "28 0.4", "3 -0.68", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.68", "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 { 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 { "13", "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 acceptor", "1 7 acceptor", "1 7 donor" } } }, count { heavy-atom 14, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }