PC-Compounds ::= { { id { id cid 54693353 }, 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 }, element { s, s, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 11, 13, 14, 14, 16, 16, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 22, 23, 25, 25, 25 }, aid2 { 10, 12, 12, 16, 13, 38, 15, 19, 9, 15, 26, 17, 19, 31, 24, 10, 11, 13, 12, 24, 14, 15, 27, 19, 28, 29, 20, 21, 20, 22, 25, 30, 23, 32, 23, 33, 34, 35, 36, 37 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, triple, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, 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 }, conformers { { x { { -15153, 10, -4 }, { -7101, 10, -4 }, { -24396, 10, -4 }, { -37749, 10, -4 }, { 18581, 10, -4 }, { -28686, 10, -4 }, { 21072, 10, -4 }, { -1881, 10, -3 }, { -23275, 10, -4 }, { -22039, 10, -4 }, { -18589, 10, -4 }, { -13862, 10, -4 }, { -26088, 10, -4 }, { -31333, 10, -4 }, { -32905, 10, -4 }, { 9677, 10, -4 }, { 28122, 10, -4 }, { 38399, 10, -4 }, { 16991, 10, -4 }, { 31452, 10, -4 }, { 31739, 10, -4 }, { 42017, 10, -4 }, { 38688, 10, -4 }, { -18712, 10, -4 }, { 4196, 10, -3 }, { -29517, 10, -4 }, { -3463, 10, -3 }, { 9235, 10, -4 }, { 15072, 10, -4 }, { 28616, 10, -4 }, { 18846, 10, -4 }, { 29527, 10, -4 }, { 47414, 10, -4 }, { 41508, 10, -4 }, { 33752, 10, -4 }, { 43984, 10, -4 }, { 50996, 10, -4 }, { -2762, 10, -3 } }, y { { 6813, 10, -4 }, { 34359, 10, -4 }, { -21799, 10, -4 }, { -27999, 10, -4 }, { 28077, 10, -4 }, { -7647, 10, -4 }, { 1029, 10, -3 }, { 27377, 10, -4 }, { 314, 10, -4 }, { -4713, 10, -4 }, { 13644, 10, -4 }, { 18429, 10, -4 }, { -17833, 10, -4 }, { -2559, 10, -3 }, { -20613, 10, -4 }, { 30365, 10, -4 }, { 628, 10, -4 }, { -21169, 10, -4 }, { 22925, 10, -4 }, { -11652, 10, -4 }, { 3391, 10, -4 }, { -18405, 10, -4 }, { -6124, 10, -4 }, { 2123, 10, -3 }, { -34296, 10, -4 }, { -3783, 10, -4 }, { -35725, 10, -4 }, { 24763, 10, -4 }, { 39682, 10, -4 }, { -13828, 10, -4 }, { 7445, 10, -4 }, { 1265, 10, -3 }, { -25741, 10, -4 }, { -3985, 10, -4 }, { -41412, 10, -4 }, { -33232, 10, -4 }, { -3848, 10, -3 }, { -30944, 10, -4 } }, z { { -20178, 10, -4 }, { -10883, 10, -4 }, { -26193, 10, -4 }, { 19134, 10, -4 }, { 5324, 10, -4 }, { 13155, 10, -4 }, { -9818, 10, -4 }, { 26391, 10, -4 }, { 316, 10, -3 }, { -9628, 10, -4 }, { 4402, 10, -4 }, { -7629, 10, -4 }, { -13155, 10, -4 }, { -3521, 10, -4 }, { 10577, 10, -4 }, { -16681, 10, -4 }, { -2248, 10, -4 }, { -498, 10, -4 }, { -5715, 10, -4 }, { -7965, 10, -4 }, { 10939, 10, -4 }, { 12688, 10, -4 }, { 18405, 10, -4 }, { 16548, 10, -4 }, { -661, 10, -3 }, { 22505, 10, -4 }, { -5542, 10, -4 }, { -26058, 10, -4 }, { -18654, 10, -4 }, { -18238, 10, -4 }, { -1933, 10, -3 }, { 16056, 10, -4 }, { 18617, 10, -4 }, { 28674, 10, -4 }, { -5271, 10, -4 }, { -17322, 10, -4 }, { -2047, 10, -4 }, { -26988, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03428DE900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 561495, 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 { 45742, 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 { "10670039 82 9941227305354728394", "107951 10 16159915228323942965", "11370993 144 17414707675703947210", "11552529 35 17916850353842132054", "11578080 2 17984121937211485433", "11640471 11 9150907022293366213", "12156800 1 12741188395663007342", "12363563 72 18113888373520411574", "12422481 6 18197240095744353761", "12553582 1 18336548325788315750", "12596599 1 18334859364274551042", "13583140 156 16127220357383114026", "14251757 17 17387670916330700915", "14251757 5 17976830779159293254", "14468879 13 12607415394452516495", "14848160 33 17970900283309819687", "15475509 35 17472433513742539163", "17138139 8 15968490846686136487", "17974551 9 17487897800730200408", "20775530 9 18334860562370161106", "21315759 227 17895188965162848850", "23598288 3 18059023885929854253", "23728640 28 17827908534198652212", "2818148 4 18118153349064915812", "3027735 51 17616232707492706589", "345986 75 18127989683435292611", "392239 28 17556564775923429384", "5283178 26 17695078699289314412" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48964, 10, -2 }, { 801, 10, -2 }, { 462, 10, -2 }, { 224, 10, -2 }, { 787, 10, -2 }, { 71, 10, -2 }, { 41, 10, -2 }, { -793, 10, -2 }, { 205, 10, -2 }, { -142, 10, -2 }, { -48, 10, -2 }, { -141, 10, -2 }, { 15, 10, -2 }, { -11, 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 { 1035539, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2738, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 135, 211, 229, 51, 131, 180, 225, 48, 31, 46, 103, 175, 216, 10, 52, 104, 83, 218, 136, 60, 34, 71, 150, 157, 17, 221, 89, 2, 78, 119, 56, 220, 94, 165, 24, 170, 70, 196, 95, 22, 198, 13, 26, 125, 172, 101, 63, 159, 42, 21, 77, 207, 226, 133, 5, 80, 228, 212, 193, 152, 117, 74, 7, 114, 32, 69, 55, 25, 200, 202, 217, 53, 4, 98, 28, 8, 72, 166, 84, 187, 204, 27, 178, 230, 194, 169, 186, 176, 49, 111, 222, 29, 142, 88, 12, 67, 147, 197, 213, 112, 167, 62, 54, 151, 199, 158, 205, 161, 192, 153, 188, 3, 224, 137, 118, 76, 30, 138, 110, 156, 14, 116, 9, 6, 92, 149, 231, 113, 132, 35, 184, 61, 130, 140, 191, 129, 44, 65, 215, 43, 47, 64, 128, 162, 168, 195, 122, 126, 66, 163, 86, 93, 154, 164, 127, 33, 90, 115, 11, 39, 148, 183, 189, 190, 145, 81, 100, 160, 99, 16, 214, 179, 146, 41, 181, 123, 102, 18, 15, 155, 82, 50, 210, 58, 57, 109, 208, 185, 219, 144, 105, 97, 139, 96, 79, 120, 87, 107, 171, 124, 38, 36, 173, 134, 209, 23, 108, 73, 91, 45, 121, 20, 59, 203, 182, 227, 174, 177, 85, 19, 68, 201, 141, 75, 40, 37, 223, 106, 143, 206 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 -0.01", "11 0.02", "12 0.1", "13 0.12", "14 -0.14", "15 0.62", "16 0.29", "17 0.12", "18 -0.14", "19 0.57", "2 -0.29", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.54", "25 0.14", "26 0.37", "27 0.15", "3 -0.53", "30 0.15", "31 0.37", "32 0.15", "33 0.15", "34 0.15", "38 0.45", "4 -0.57", "5 -0.57", "6 -0.49", "7 -0.55", "8 -0.56", "9 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 { 5, 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 { "9", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "5 1 9 10 11 12 rings", "6 17 18 20 21 22 23 rings", "6 6 9 10 13 14 15 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 27 } } }