PC-Compounds ::= { { id { id cid 52520025 }, 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, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 21, 21, 22, 22, 23, 23, 23, 24, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 11, 18, 27, 19, 28, 6, 7, 9, 10, 11, 32, 16, 8, 16, 11, 13, 29, 12, 30, 31, 14, 15, 33, 34, 35, 18, 36, 20, 37, 17, 21, 22, 19, 20, 38, 24, 39, 25, 40, 24, 25, 26, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, order { double, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 4, top 13, bottom 11, below 29, parity counterclockwise, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { -38884, 10, -4 }, { 1377, 10, -3 }, { 10882, 10, -4 }, { -15369, 10, -4 }, { -30872, 10, -4 }, { -6174, 10, -4 }, { -10728, 10, -4 }, { 2422, 10, -4 }, { -30174, 10, -4 }, { -33329, 10, -4 }, { -33877, 10, -4 }, { -21572, 10, -4 }, { -34331, 10, -4 }, { -9194, 10, -4 }, { -23023, 10, -4 }, { 4818, 10, -4 }, { 18023, 10, -4 }, { 1733, 10, -4 }, { 281, 10, -4 }, { -12097, 10, -4 }, { 29003, 10, -4 }, { 19901, 10, -4 }, { 43737, 10, -4 }, { 4186, 10, -3 }, { 32758, 10, -4 }, { 57483, 10, -4 }, { 14401, 10, -4 }, { 8554, 10, -4 }, { -35215, 10, -4 }, { -4234, 10, -3 }, { -35419, 10, -4 }, { -26729, 10, -4 }, { -31947, 10, -4 }, { -45095, 10, -4 }, { -29095, 10, -4 }, { -8672, 10, -4 }, { -32608, 10, -4 }, { -13959, 10, -4 }, { 27857, 10, -4 }, { 11576, 10, -4 }, { 50335, 10, -4 }, { 34089, 10, -4 }, { 59998, 10, -4 }, { 58287, 10, -4 }, { 64919, 10, -4 }, { 12189, 10, -4 }, { 8081, 10, -4 }, { 2473, 10, -3 }, { 1328, 10, -4 }, { 5729, 10, -4 }, { 1804, 10, -3 } }, y { { -5008, 10, -4 }, { 23125, 10, -4 }, { 42226, 10, -4 }, { -26801, 10, -4 }, { -3409, 10, -4 }, { -18117, 10, -4 }, { -37213, 10, -4 }, { -35424, 10, -4 }, { -24963, 10, -4 }, { 10704, 10, -4 }, { -10143, 10, -4 }, { 19066, 10, -4 }, { -32339, 10, -4 }, { 1724, 10, -3 }, { 28657, 10, -4 }, { -23941, 10, -4 }, { -18692, 10, -4 }, { 25004, 10, -4 }, { 34594, 10, -4 }, { 36421, 10, -4 }, { -25384, 10, -4 }, { -6899, 10, -4 }, { -8494, 10, -4 }, { -20287, 10, -4 }, { -18, 10, -2 }, { -3043, 10, -4 }, { 1312, 10, -3 }, { 518, 10, -2 }, { -29383, 10, -4 }, { 13491, 10, -4 }, { 1232, 10, -3 }, { -8536, 10, -4 }, { -43004, 10, -4 }, { -31359, 10, -4 }, { -28365, 10, -4 }, { 9689, 10, -4 }, { 30176, 10, -4 }, { 43666, 10, -4 }, { -3459, 10, -3 }, { -1412, 10, -4 }, { -25579, 10, -4 }, { 7415, 10, -4 }, { 3774, 10, -4 }, { 2398, 10, -4 }, { -1108, 10, -3 }, { 3153, 10, -4 }, { 15689, 10, -4 }, { 12864, 10, -4 }, { 59417, 10, -4 }, { 46976, 10, -4 }, { 56967, 10, -4 } }, z { { 13395, 10, -4 }, { -14509, 10, -4 }, { 5479, 10, -4 }, { -82, 10, -4 }, { -8347, 10, -4 }, { 4359, 10, -4 }, { -7129, 10, -4 }, { -7446, 10, -4 }, { 2715, 10, -4 }, { -10256, 10, -4 }, { 3412, 10, -4 }, { -6104, 10, -4 }, { 15467, 10, -4 }, { -12268, 10, -4 }, { 3922, 10, -4 }, { -5, 10, -2 }, { 1345, 10, -4 }, { -8412, 10, -4 }, { 1612, 10, -4 }, { 7779, 10, -4 }, { -4061, 10, -4 }, { 8555, 10, -4 }, { 4954, 10, -4 }, { -2256, 10, -4 }, { 1036, 10, -3 }, { 6878, 10, -4 }, { -24655, 10, -4 }, { 15793, 10, -4 }, { -5973, 10, -4 }, { -4675, 10, -4 }, { -2089, 10, -3 }, { -16077, 10, -4 }, { 1474, 10, -3 }, { 17225, 10, -4 }, { 24235, 10, -4 }, { -2004, 10, -3 }, { 8816, 10, -4 }, { 15631, 10, -4 }, { -973, 10, -3 }, { 1289, 10, -3 }, { -6532, 10, -4 }, { 15967, 10, -4 }, { -1308, 10, -4 }, { 1635, 10, -3 }, { 7163, 10, -4 }, { -20711, 10, -4 }, { -33225, 10, -4 }, { -28282, 10, -4 }, { 12674, 10, -4 }, { 25212, 10, -4 }, { 17592, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "0321645900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 773417, 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 { 40601, 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 { "10006869 2 17903915549130196163", "10064457 181 17618513082229674774", "10454371 7 18336840749617917516", "10675989 125 17110134046299621116", "1100329 8 18408886222493159965", "12788726 201 18192738806704075340", "13122387 1 18408887347241575191", "13140716 1 18263932201518877835", "13402501 40 18339354163334739335", "14178342 30 16899023398913736176", "14363568 33 18049735305981701754", "14466204 15 16822481974762498459", "14725015 67 18187353368596987771", "14955137 171 18265065797796443154", "18336668 15 18040712619243742052", "19930381 70 16321465264912502960", "20905425 154 18118417364888967559", "21033648 29 18130495405483691770", "21344244 246 17547549931975457351", "23558518 356 17114930103571914093", "238 59 15303347154625527421", "392239 28 18340761572963250720", "469060 322 16732984185393379022", "5312544 6 16610249821005933149", "56638632 10 18271244899085105625", "57091435 65 17831863816794082362", "6004065 56 18341877594756185141", "6287921 2 17761504595065283556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53371, 10, -2 }, { 75, 10, -1 }, { 669, 10, -2 }, { 147, 10, -2 }, { 869, 10, -2 }, { 275, 10, -2 }, { -38, 10, -2 }, { -159, 10, -2 }, { 149, 10, -2 }, { -451, 10, -2 }, { 216, 10, -2 }, { -25, 10, -2 }, { 74, 10, -2 }, { 85, 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 { 1135224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2996, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 85, 20, 59, 29, 152, 110, 25, 160, 177, 133, 168, 189, 51, 119, 172, 86, 101, 24, 116, 136, 81, 89, 149, 150, 148, 183, 154, 78, 77, 35, 28, 87, 185, 27, 93, 46, 121, 181, 167, 18, 126, 6, 159, 118, 146, 22, 50, 26, 169, 123, 62, 5, 128, 115, 91, 56, 155, 57, 144, 39, 158, 19, 137, 174, 40, 11, 69, 112, 53, 15, 64, 36, 75, 23, 179, 2, 166, 79, 34, 175, 37, 80, 63, 43, 95, 17, 31, 124, 140, 33, 47, 68, 171, 55, 16, 135, 100, 143, 32, 3, 42, 151, 113, 66, 186, 188, 4, 157, 82, 74, 165, 99, 38, 30, 92, 104, 173, 61, 12, 147, 76, 164, 88, 44, 131, 178, 117, 156, 114, 83, 162, 97, 60, 73, 71, 106, 8, 45, 161, 109, 9, 170, 138, 108, 182, 105, 145, 132, 41, 163, 49, 84, 180, 13, 122, 127, 139, 7, 21, 130, 120, 111, 48, 176, 70, 58, 52, 134, 141, 10, 96, 90, 72, 153, 142, 94, 102, 107, 125, 14, 103, 54, 190, 98, 129, 187, 65, 184, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.44", "11 0.57", "12 -0.14", "14 -0.15", "15 -0.15", "16 0.46", "17 0.05", "18 0.08", "19 0.08", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.14", "24 -0.15", "25 -0.15", "26 0.14", "27 0.28", "28 0.28", "3 -0.36", "32 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.58", "40 0.15", "41 0.15", "42 0.15", "5 -0.73", "6 -0.71", "7 -0.42", "8 -0.23", "9 0.32" } }, { 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "3 6 8 16 cation", "5 4 6 7 8 16 rings", "6 12 14 15 18 19 20 rings", "6 17 21 22 23 24 25 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }