PC-Compounds ::= { { id { id cid 62378964 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20 }, aid2 { 8, 11, 9, 7, 9, 27, 16, 19, 16, 36, 37, 7, 8, 21, 22, 23, 24, 25, 26, 10, 12, 13, 14, 15, 16, 28, 19, 29, 17, 30, 18, 31, 20, 32, 20, 33, 34, 35 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 29053, 10, -4 }, { -2482, 10, -4 }, { -3716, 10, -4 }, { -42112, 10, -4 }, { -47389, 10, -4 }, { 18468, 10, -4 }, { 7739, 10, -4 }, { 23616, 10, -4 }, { -795, 10, -3 }, { -19806, 10, -4 }, { 28546, 10, -4 }, { -28102, 10, -4 }, { -2265, 10, -3 }, { 29008, 10, -4 }, { 27569, 10, -4 }, { -39028, 10, -4 }, { 28491, 10, -4 }, { 27053, 10, -4 }, { -3382, 10, -3 }, { 27514, 10, -4 }, { 26797, 10, -4 }, { 14521, 10, -4 }, { 11873, 10, -4 }, { 4147, 10, -4 }, { 15342, 10, -4 }, { 31518, 10, -4 }, { -9133, 10, -4 }, { -26123, 10, -4 }, { -16417, 10, -4 }, { 30052, 10, -4 }, { 27198, 10, -4 }, { 28914, 10, -4 }, { 26291, 10, -4 }, { -36438, 10, -4 }, { 27125, 10, -4 }, { -43308, 10, -4 }, { -55325, 10, -4 } }, y { { 10753, 10, -4 }, { 4944, 10, -4 }, { 22611, 10, -4 }, { -7591, 10, -4 }, { -18161, 10, -4 }, { 31593, 10, -4 }, { 29798, 10, -4 }, { 18342, 10, -4 }, { 10587, 10, -4 }, { 4276, 10, -4 }, { -289, 10, -3 }, { -4055, 10, -4 }, { 6681, 10, -4 }, { -8794, 10, -4 }, { -1087, 10, -3 }, { -9694, 10, -4 }, { -2268, 10, -3 }, { -24754, 10, -4 }, { 563, 10, -4 }, { -30659, 10, -4 }, { 37182, 10, -4 }, { 37588, 10, -4 }, { 24861, 10, -4 }, { 39643, 10, -4 }, { 13166, 10, -4 }, { 20308, 10, -4 }, { 27077, 10, -4 }, { -6053, 10, -4 }, { 12842, 10, -4 }, { -2966, 10, -4 }, { -6322, 10, -4 }, { -27286, 10, -4 }, { -30967, 10, -4 }, { 2056, 10, -4 }, { -41471, 10, -4 }, { -23167, 10, -4 }, { -22305, 10, -4 } }, z { { 1587, 10, -4 }, { 17125, 10, -4 }, { 2143, 10, -4 }, { -10621, 10, -4 }, { 10068, 10, -4 }, { -3642, 10, -4 }, { 7017, 10, -4 }, { -9133, 10, -4 }, { 7686, 10, -4 }, { 1337, 10, -4 }, { 376, 10, -4 }, { 8762, 10, -4 }, { -12059, 10, -4 }, { -12253, 10, -4 }, { 11774, 10, -4 }, { 2372, 10, -4 }, { -13483, 10, -4 }, { 10545, 10, -4 }, { -17517, 10, -4 }, { -2085, 10, -4 }, { 789, 10, -4 }, { -11931, 10, -4 }, { 15874, 10, -4 }, { 1021, 10, -3 }, { -14149, 10, -4 }, { -1647, 10, -3 }, { -518, 10, -3 }, { 1925, 10, -3 }, { -18438, 10, -4 }, { -21355, 10, -4 }, { 21636, 10, -4 }, { -2331, 10, -3 }, { 1942, 10, -3 }, { -27941, 10, -4 }, { -3041, 10, -4 }, { 17867, 10, -4 }, { 5339, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03B7D3D40000000D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 593842, 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 { 35521, 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 { "12363563 72 18338232644331559418", "12553582 1 18266469702208855410", "13083527 12 18264749001551463696", "13533116 47 18270124642849035987", "14251705 54 18411419475349751038", "14251757 17 18040985220744217717", "14848160 33 18410005529134690335", "14863182 85 18339928216348261620", "15502722 9 18264486359331359145", "15635459 17 18261679280259636619", "17138139 8 16621211419136382687", "17818456 19 17702399355503866417", "20291156 8 18270405975321413078", "20645477 70 18337674242753655857", "2255824 54 18126566957801215216", "23557571 272 18052798274888854160", "23728640 28 17184755684668369624", "238 59 18188786074859685168", "257057 1 18193269703047852464", "3323516 105 18188775071142877907", "5262128 65 18336834074220335002", "59682541 52 18196908124984805039", "6433294 58 18265053728906835651", "7399639 24 17973715080817828709", "81228 2 17908416961859850080" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 38491, 10, -2 }, { 796, 10, -2 }, { 356, 10, -2 }, { 15, 10, -1 }, { 674, 10, -2 }, { 126, 10, -2 }, { 19, 10, -2 }, { -583, 10, -2 }, { 103, 10, -2 }, { -338, 10, -2 }, { -19, 10, -2 }, { 3, 10, -1 }, { -32, 10, -2 }, { 28, 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 { 808929, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2149, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 13, 104, 168, 154, 43, 138, 184, 204, 38, 99, 198, 53, 162, 114, 135, 113, 163, 177, 49, 21, 132, 167, 109, 193, 166, 24, 116, 197, 130, 25, 148, 7, 186, 139, 33, 75, 41, 35, 9, 199, 87, 196, 115, 183, 151, 146, 174, 179, 36, 57, 44, 69, 62, 189, 208, 160, 89, 210, 124, 66, 58, 164, 47, 27, 125, 140, 106, 61, 32, 202, 155, 95, 28, 10, 31, 195, 185, 172, 1, 71, 200, 56, 6, 14, 37, 194, 153, 158, 15, 77, 74, 118, 59, 108, 201, 55, 187, 110, 12, 122, 206, 78, 156, 134, 22, 90, 111, 86, 97, 65, 93, 17, 63, 142, 149, 105, 50, 181, 85, 18, 147, 127, 117, 20, 107, 190, 79, 16, 205, 144, 67, 60, 3, 23, 48, 188, 159, 192, 82, 165, 88, 40, 92, 141, 45, 76, 91, 80, 157, 131, 84, 73, 207, 209, 51, 96, 128, 29, 123, 2, 150, 102, 46, 180, 103, 72, 170, 112, 42, 119, 52, 203, 143, 126, 30, 68, 70, 137, 54, 169, 94, 173, 191, 178, 39, 81, 133, 161, 34, 175, 145, 83, 129, 136, 5, 176, 8, 19, 171, 11, 64, 121, 152, 26, 4, 120, 100, 98, 182, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.36", "10 0.09", "11 0.08", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 0.41", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 -0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.73", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.4", "37 0.4", "4 -0.62", "5 -0.9", "7 0.3", "8 0.28", "9 0.54" } }, { 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 { 7, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 5 donor", "3 4 5 16 cation", "6 11 14 15 17 18 20 rings", "6 4 10 12 13 16 19 rings" } } }, count { heavy-atom 20, 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 4 } } }