PC-Compounds ::= { { id { id cid 5462266 }, 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 }, element { p, o, o, o, o, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20 }, aid2 { 5, 6, 7, 8, 14, 16, 13, 27, 15, 28, 17, 34, 35, 20, 16, 18, 18, 31, 32, 19, 20, 33, 14, 15, 21, 17, 22, 16, 23, 24, 25, 26, 19, 29, 30, 36 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 3, top 15, bottom 14, below 21, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 13, bottom 17, below 22, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 4, top 16, bottom 13, below 23, parity counterclockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 10, bottom 15, below 24, parity clockwise, type tetrahedral }, planar { left 10, ltop -1, lbottom 16, right 18, rtop 19, rbottom 11, 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 }, conformers { { x { { 31474, 10, -4 }, { -61, 10, -3 }, { -3647, 10, -4 }, { -21074, 10, -4 }, { 25986, 10, -4 }, { 4074, 10, -3 }, { 18528, 10, -4 }, { 38286, 10, -4 }, { -13874, 10, -4 }, { -19382, 10, -4 }, { -20925, 10, -4 }, { -18679, 10, -4 }, { 1386, 10, -4 }, { 917, 10, -3 }, { -9965, 10, -4 }, { -13078, 10, -4 }, { 19424, 10, -4 }, { -22566, 10, -4 }, { -29158, 10, -4 }, { -12037, 10, -4 }, { 7197, 10, -4 }, { 14003, 10, -4 }, { -6627, 10, -4 }, { -20052, 10, -4 }, { 14597, 10, -4 }, { 26937, 10, -4 }, { 3995, 10, -4 }, { -23647, 10, -4 }, { -36002, 10, -4 }, { -34618, 10, -4 }, { -166, 10, -2 }, { -23858, 10, -4 }, { -15885, 10, -4 }, { 46033, 10, -4 }, { 1922, 10, -3 }, { -4398, 10, -4 } }, y { { -10829, 10, -4 }, { 11628, 10, -4 }, { 40506, 10, -4 }, { 28279, 10, -4 }, { 3592, 10, -4 }, { -704, 10, -3 }, { -17758, 10, -4 }, { -18962, 10, -4 }, { -26777, 10, -4 }, { 107, 10, -4 }, { -6354, 10, -4 }, { -30553, 10, -4 }, { 29717, 10, -4 }, { 20432, 10, -4 }, { 20827, 10, -4 }, { 1275, 10, -3 }, { 11891, 10, -4 }, { -7953, 10, -4 }, { -20927, 10, -4 }, { -32575, 10, -4 }, { 33968, 10, -4 }, { 25774, 10, -4 }, { 14282, 10, -4 }, { 18379, 10, -4 }, { 5773, 10, -4 }, { 18216, 10, -4 }, { 45702, 10, -4 }, { 34469, 10, -4 }, { -24574, 10, -4 }, { -19509, 10, -4 }, { 1941, 10, -4 }, { -13491, 10, -4 }, { -36097, 10, -4 }, { -14099, 10, -4 }, { -27013, 10, -4 }, { -40447, 10, -4 } }, z { { -1477, 10, -4 }, { -10221, 10, -4 }, { -2974, 10, -4 }, { 1406, 10, -3 }, { -6384, 10, -4 }, { 11222, 10, -4 }, { 5299, 10, -4 }, { -12093, 10, -4 }, { 19998, 10, -4 }, { 898, 10, -4 }, { -22223, 10, -4 }, { -259, 10, -3 }, { 49, 10, -2 }, { -4293, 10, -4 }, { 9497, 10, -4 }, { -3038, 10, -4 }, { 3041, 10, -4 }, { -8649, 10, -4 }, { -4346, 10, -4 }, { 9372, 10, -4 }, { 13132, 10, -4 }, { -12551, 10, -4 }, { 17634, 10, -4 }, { -939, 10, -3 }, { 10719, 10, -4 }, { 7875, 10, -4 }, { -6006, 10, -4 }, { 7017, 10, -4 }, { -12056, 10, -4 }, { 5035, 10, -4 }, { -26136, 10, -4 }, { -28813, 10, -4 }, { -10631, 10, -4 }, { 15509, 10, -4 }, { 8476, 10, -4 }, { 827, 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 "005358FA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 92007, 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 { 71099, 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 { "12035759 4 17619884190256809597", "12506688 2 18121497113963955564", "12553582 1 18339650030709688918", "1420 336 18410292493116599954", "14251705 54 18121778597683938862", "20600515 1 17684882013153140704", "20645477 70 17545869886380807847", "22889148 1 13046789152746964377", "23526113 38 17976501157282410709", "238 59 17188664976527862031", "43471831 8 17617666449106571601", "568465 68 17403169799544500801", "6438718 38 18059295348989709750", "81228 2 18271236132217629028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 35354, 10, -2 }, { 513, 10, -2 }, { 478, 10, -2 }, { 142, 10, -2 }, { 145, 10, -2 }, { 94, 10, -2 }, { 2, 10, -2 }, { -458, 10, -2 }, { 27, 10, -2 }, { -273, 10, -2 }, { -11, 10, -1 }, { 73, 10, -2 }, { -23, 10, -2 }, { 68, 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 { 695047, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2115, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 105, 84, 165, 135, 159, 97, 65, 79, 60, 164, 130, 78, 128, 39, 8, 104, 32, 94, 155, 162, 85, 107, 120, 134, 127, 72, 76, 83, 57, 124, 137, 108, 26, 67, 40, 89, 7, 112, 156, 145, 153, 111, 41, 147, 131, 126, 116, 5, 115, 69, 16, 18, 146, 143, 106, 148, 168, 136, 56, 169, 77, 62, 38, 48, 142, 161, 95, 129, 118, 25, 133, 34, 154, 151, 33, 90, 27, 141, 24, 158, 103, 46, 166, 160, 149, 123, 87, 144, 80, 30, 59, 28, 99, 51, 170, 54, 68, 9, 49, 138, 100, 150, 29, 152, 122, 139, 13, 70, 119, 101, 167, 35, 125, 21, 157, 102, 58, 113, 61, 50, 44, 43, 93, 73, 140, 109, 82, 10, 75, 86, 163, 52, 114, 37, 132, 53, 66, 88, 121, 36, 12, 74, 20, 81, 17, 42, 92, 96, 47, 22, 6, 63, 4, 110, 45, 19, 64, 3, 14, 91, 71, 55, 117, 31, 11, 98, 23, 2, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 1.51", "10 -0.7", "11 -0.85", "12 -0.73", "13 0.28", "14 0.28", "15 0.28", "16 0.53", "17 0.28", "18 0.44", "19 0.36", "2 -0.56", "20 0.57", "27 0.4", "28 0.4", "3 -0.68", "31 0.4", "32 0.4", "33 0.37", "34 0.5", "35 0.5", "36 0.06", "4 -0.68", "5 -0.55", "6 -0.77", "7 -0.77", "8 -0.7", "9 -0.57" } }, { 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 { 8, 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 { "14", "1 11 donor", "1 12 donor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 10 11 18 cation", "4 1 6 7 8 anion", "5 2 13 14 15 16 rings" } } }, count { heavy-atom 20, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }