PC-Compounds ::= { { id { id cid 5119182 }, 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 }, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 8, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11 }, aid2 { 10, 21, 12, 22, 12, 13, 23, 13, 14, 24, 14, 9, 10, 12, 15, 11, 16, 17, 13, 18, 14, 19, 20 }, order { single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 15, parity any, type tetrahedral }, tetrahedral { center 10, above 1, top 8, bottom 13, 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 }, conformers { { x { { 15235, 10, -4 }, { 7815, 10, -4 }, { 6303, 10, -4 }, { 29066, 10, -4 }, { 37685, 10, -4 }, { -45329, 10, -4 }, { -36712, 10, -4 }, { 3542, 10, -4 }, { -10402, 10, -4 }, { 14969, 10, -4 }, { -21595, 10, -4 }, { 6032, 10, -4 }, { 28488, 10, -4 }, { -35096, 10, -4 }, { 3747, 10, -4 }, { -11093, 10, -4 }, { -11788, 10, -4 }, { 13476, 10, -4 }, { -20863, 10, -4 }, { -2103, 10, -3 }, { 21751, 10, -4 }, { 9339, 10, -4 }, { 37721, 10, -4 }, { -54064, 10, -4 } }, y { { -14389, 10, -4 }, { 23204, 10, -4 }, { 11851, 10, -4 }, { -1211, 10, -4 }, { -2804, 10, -4 }, { 5735, 10, -4 }, { -13851, 10, -4 }, { -413, 10, -4 }, { -6156, 10, -4 }, { -10471, 10, -4 }, { 3706, 10, -4 }, { 11919, 10, -4 }, { -4594, 10, -4 }, { -2526, 10, -4 }, { 2657, 10, -4 }, { -8992, 10, -4 }, { -15371, 10, -4 }, { -19509, 10, -4 }, { 12662, 10, -4 }, { 6605, 10, -4 }, { -21557, 10, -4 }, { 3105, 10, -3 }, { 2745, 10, -4 }, { 1553, 10, -4 } }, z { { 12463, 10, -4 }, { -2417, 10, -4 }, { 17151, 10, -4 }, { -17812, 10, -4 }, { 3175, 10, -4 }, { -4784, 10, -4 }, { 2887, 10, -4 }, { -3681, 10, -4 }, { -621, 10, -4 }, { -1189, 10, -4 }, { -3925, 10, -4 }, { 4904, 10, -4 }, { -4683, 10, -4 }, { -1469, 10, -4 }, { -1422, 10, -3 }, { 9962, 10, -4 }, { -6421, 10, -4 }, { -7207, 10, -4 }, { 2329, 10, -4 }, { -14473, 10, -4 }, { 1333, 10, -3 }, { 327, 10, -3 }, { -20193, 10, -4 }, { -3222, 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 "004E1CCE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 142476, 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 { 56011, 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 16988844968749910135", "10465860 71 18200329769856039820", "12500047 106 18040426686397153727", "12932764 1 18334568062708195775", "13922767 16 18060131046841455009", "14252887 29 17703795816379361846", "14993402 34 17775287161754704135", "15501101 241 15841552946750594974", "16945 1 18338814359028459590", "17041 50 18343584036354308205", "20233049 118 18336261267042721309", "20339313 130 18201445812966152257", "20645477 70 18201714102783381959", "20711985 327 15410896275491148697", "20820808 20 17894639179383805476", "23402539 116 18272923917442916654", "276578 36 11097855202837467564", "3250762 1 17759250982622548290", "366044 4 12324248265067102392", "4047638 21 15864078662806521966", "7364860 26 17845366833232714665" } }, { 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 }, { 655, 10, -2 }, { 151, 10, -2 }, { 111, 10, -2 }, { 531, 10, -2 }, { 62, 10, -2 }, { -7, 10, -2 }, { -143, 10, -2 }, { 12, 10, -1 }, { -2, 10, -1 }, { -27, 10, -2 }, { -77, 10, -2 }, { 6, 10, -2 }, { 19, 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 { 486639, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1459, 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, 201, 127, 232, 168, 84, 171, 109, 239, 197, 113, 177, 159, 77, 234, 240, 193, 164, 224, 115, 151, 106, 124, 163, 38, 139, 107, 89, 220, 53, 15, 233, 165, 169, 219, 223, 39, 181, 227, 54, 87, 190, 99, 67, 202, 22, 194, 185, 174, 74, 114, 40, 25, 200, 131, 111, 16, 118, 58, 208, 207, 166, 154, 237, 46, 100, 189, 149, 65, 145, 175, 4, 182, 64, 8, 209, 6, 183, 148, 102, 142, 14, 155, 62, 44, 187, 195, 210, 92, 23, 136, 45, 12, 192, 228, 144, 91, 173, 226, 134, 217, 7, 160, 225, 216, 32, 199, 221, 5, 186, 27, 9, 123, 206, 198, 191, 96, 204, 188, 30, 33, 42, 80, 141, 132, 119, 37, 137, 57, 86, 222, 180, 73, 125, 238, 94, 161, 153, 10, 130, 41, 101, 48, 211, 50, 196, 158, 215, 108, 20, 229, 112, 178, 11, 170, 105, 138, 172, 93, 120, 81, 176, 167, 135, 184, 129, 143, 147, 179, 128, 104, 133, 126, 51, 110, 85, 156, 47, 75, 61, 231, 203, 24, 66, 49, 3, 97, 162, 214, 35, 59, 29, 152, 157, 212, 21, 150, 116, 28, 122, 230, 43, 70, 98, 121, 2, 213, 103, 79, 36, 55, 72, 56, 68, 13, 205, 146, 71, 218, 117, 34, 235, 76, 60, 140, 82, 88, 63, 18, 69, 95, 19, 52, 83, 236, 31, 26, 17, 78, 90 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.68", "10 0.34", "11 0.06", "12 0.66", "13 0.66", "14 0.66", "2 -0.65", "21 0.4", "22 0.5", "23 0.5", "24 0.5", "3 -0.57", "4 -0.65", "5 -0.57", "6 -0.65", "7 -0.57", "8 0.06" } }, { 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 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 2 3 12 anion", "3 4 5 13 anion", "3 6 7 14 anion" } } }, count { heavy-atom 14, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }