PC-Compounds ::= { { id { id cid 70005396 }, 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 }, element { o, o, o, n, 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, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 19, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 8, 37, 17, 44, 18, 45, 5, 6, 29, 7, 10, 23, 8, 24, 25, 11, 26, 27, 9, 28, 12, 13, 30, 31, 32, 15, 16, 14, 33, 17, 34, 18, 19, 20, 35, 21, 36, 18, 38, 39, 40, 22, 41, 22, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 7, bottom 10, below 23, parity any, type tetrahedral }, tetrahedral { center 8, above 1, top 6, bottom 9, below 28, parity clockwise, 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 }, conformers { { x { { 10979, 10, -4 }, { 33936, 10, -4 }, { 35907, 10, -4 }, { -1571, 10, -3 }, { -29637, 10, -4 }, { -9527, 10, -4 }, { -34097, 10, -4 }, { 5041, 10, -4 }, { 13279, 10, -4 }, { -38216, 10, -4 }, { -25615, 10, -4 }, { 14242, 10, -4 }, { 1991, 10, -3 }, { 21836, 10, -4 }, { -29032, 10, -4 }, { -14362, 10, -4 }, { 27502, 10, -4 }, { 28465, 10, -4 }, { 22758, 10, -4 }, { -21194, 10, -4 }, { -6524, 10, -4 }, { -9941, 10, -4 }, { -30585, 10, -4 }, { -10053, 10, -4 }, { -14739, 10, -4 }, { -44558, 10, -4 }, { -34042, 10, -4 }, { 5311, 10, -4 }, { -15139, 10, -4 }, { -35694, 10, -4 }, { -48786, 10, -4 }, { -3728, 10, -3 }, { 9196, 10, -4 }, { 1916, 10, -3 }, { -37762, 10, -4 }, { -11592, 10, -4 }, { 20505, 10, -4 }, { 33141, 10, -4 }, { 18754, 10, -4 }, { 16969, 10, -4 }, { -23846, 10, -4 }, { 2244, 10, -4 }, { -3827, 10, -4 }, { 32125, 10, -4 }, { 35689, 10, -4 } }, y { { -3651, 10, -3 }, { 2012, 10, -4 }, { 19212, 10, -4 }, { -16575, 10, -4 }, { -13683, 10, -4 }, { -25059, 10, -4 }, { -654, 10, -4 }, { -28137, 10, -4 }, { -15489, 10, -4 }, { -25674, 10, -4 }, { 11304, 10, -4 }, { -6846, 10, -4 }, { -12473, 10, -4 }, { 4813, 10, -4 }, { 19228, 10, -4 }, { 14427, 10, -4 }, { -813, 10, -4 }, { 7829, 10, -4 }, { 1394, 10, -3 }, { 30276, 10, -4 }, { 25473, 10, -4 }, { 33398, 10, -4 }, { -12129, 10, -4 }, { -20425, 10, -4 }, { -34658, 10, -4 }, { 1456, 10, -4 }, { -1921, 10, -4 }, { -33712, 10, -4 }, { -20884, 10, -4 }, { -34717, 10, -4 }, { -23549, 10, -4 }, { -27906, 10, -4 }, { -9213, 10, -4 }, { -19202, 10, -4 }, { 16881, 10, -4 }, { 8371, 10, -4 }, { -37122, 10, -4 }, { 1489, 10, -3 }, { 23833, 10, -4 }, { 10168, 10, -4 }, { 36439, 10, -4 }, { 279, 10, -2 }, { 41988, 10, -4 }, { -5069, 10, -4 }, { 24307, 10, -4 } }, z { { 12194, 10, -4 }, { -23334, 10, -4 }, { -1772, 10, -4 }, { -4097, 10, -4 }, { -553, 10, -4 }, { 5953, 10, -4 }, { -7438, 10, -4 }, { 228, 10, -3 }, { 1223, 10, -4 }, { -4588, 10, -4 }, { -3826, 10, -4 }, { 12128, 10, -4 }, { -10673, 10, -4 }, { 11138, 10, -4 }, { 7133, 10, -4 }, { -11451, 10, -4 }, { -11663, 10, -4 }, { -758, 10, -4 }, { 22918, 10, -4 }, { 10466, 10, -4 }, { -8119, 10, -4 }, { 284, 10, -3 }, { 10279, 10, -4 }, { 15885, 10, -4 }, { 6902, 10, -4 }, { -4845, 10, -4 }, { -18354, 10, -4 }, { -7164, 10, -4 }, { -13313, 10, -4 }, { 1027, 10, -4 }, { -2621, 10, -4 }, { -15278, 10, -4 }, { 21459, 10, -4 }, { -19181, 10, -4 }, { 13164, 10, -4 }, { -2004, 10, -3 }, { 1033, 10, -3 }, { 26266, 10, -4 }, { 20462, 10, -4 }, { 31422, 10, -4 }, { 19006, 10, -4 }, { -14052, 10, -4 }, { 5443, 10, -4 }, { -29752, 10, -4 }, { 6474, 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 "042C329400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 506151, 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 { 40602, 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 { "10498660 4 18409727387368833279", "11725454 13 17057210523628923490", "12156800 1 11609861793325937553", "128993 33 18126850395640958881", "13140716 1 18335976455420279883", "14081887 123 18270668853132073001", "14178342 30 18339349786726453593", "14251740 79 18196398960548492110", "14251745 187 18271529787932438432", "14251757 17 17844264947078575782", "14386348 128 18122630457186538549", "14713325 29 17681033748568859958", "151778 21 17618803361436564641", "17492 54 17680716126556393620", "18219364 16 16893981021535759373", "18981168 100 18118672236732602061", "20465049 17 17550977804944000757", "20510252 161 18337390560142565143", "20600515 1 17973154312490912100", "20671657 1 18121503444751161074", "20715895 44 17245790842494937829", "21141583 151 18268997651197541156", "23557571 272 18268991054064418982", "238 59 17469586431054913349", "3052486 1 18335420188171745992", "350125 39 18192993716807101083", "3524813 1 17916018156267199730", "44154327 71 18120101589417671397", "5048184 11 18193566557896378805", "5939293 188 17690270934267617329", "7097593 13 17685489854194709307", "81228 2 18337676420291350251" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43016, 10, -2 }, { 599, 10, -2 }, { 433, 10, -2 }, { 158, 10, -2 }, { 59, 10, -2 }, { 64, 10, -2 }, { 2, 10, -2 }, { -42, 10, -2 }, { -114, 10, -2 }, { 221, 10, -2 }, { 11, 10, -1 }, { -142, 10, -2 }, { -42, 10, -2 }, { -35, 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 { 90106, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2444, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 54, 81, 111, 8, 120, 75, 116, 56, 55, 27, 117, 127, 136, 65, 103, 106, 29, 46, 112, 98, 6, 100, 24, 3, 50, 80, 84, 97, 105, 25, 16, 7, 101, 47, 69, 13, 90, 102, 123, 131, 64, 114, 37, 95, 12, 45, 79, 1, 99, 87, 70, 42, 30, 78, 77, 126, 132, 51, 15, 109, 85, 121, 74, 82, 11, 17, 124, 53, 4, 14, 108, 71, 113, 130, 96, 52, 21, 18, 41, 33, 135, 107, 115, 119, 32, 63, 125, 93, 10, 31, 44, 133, 48, 28, 20, 88, 39, 89, 118, 122, 134, 76, 110, 22, 43, 91, 36, 38, 19, 66, 61, 5, 49, 40, 72, 35, 23, 128, 68, 9, 92, 67, 129, 57, 104, 94, 59, 83, 58, 73, 86, 60, 26, 62, 34 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "32", "1 -0.68", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.14", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 0.14", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "29 0.36", "3 -0.53", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.4", "4 -0.9", "41 0.15", "42 0.15", "43 0.15", "44 0.45", "45 0.45", "5 0.27", "6 0.27", "7 0.14", "8 0.42", "9 -0.14" } }, { 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "1 3 donor", "1 4 cation", "1 4 donor", "6 11 15 16 20 21 22 rings", "6 9 12 13 14 17 18 rings" } } }, count { heavy-atom 22, atom-chiral 2, atom-chiral-def 1, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 19 } } }