PC-Compounds ::= { { id { id cid 70679551 }, 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 }, element { o, o, n, n, n, c, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27 }, aid2 { 14, 18, 8, 11, 28, 11, 35, 36, 18, 40, 41, 7, 8, 9, 10, 13, 14, 11, 18, 12, 15, 16, 19, 17, 29, 20, 21, 30, 17, 31, 32, 22, 33, 23, 24, 22, 34, 37, 25, 38, 26, 39, 27, 42, 27, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, double, 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, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 15048, 10, -4 }, { -29732, 10, -4 }, { 9054, 10, -4 }, { -1971, 10, -4 }, { -35357, 10, -4 }, { -7004, 10, -4 }, { -13421, 10, -4 }, { 6345, 10, -4 }, { -12515, 10, -4 }, { -14125, 10, -4 }, { -2366, 10, -4 }, { -20581, 10, -4 }, { -19004, 10, -4 }, { 16286, 10, -4 }, { -8561, 10, -4 }, { -26143, 10, -4 }, { -25353, 10, -4 }, { -26073, 10, -4 }, { -21284, 10, -4 }, { 28761, 10, -4 }, { -9353, 10, -4 }, { -15702, 10, -4 }, { 38025, 10, -4 }, { 31037, 10, -4 }, { 49568, 10, -4 }, { 42579, 10, -4 }, { 51844, 10, -4 }, { 18059, 10, -4 }, { -18507, 10, -4 }, { -3505, 10, -4 }, { -31153, 10, -4 }, { -29699, 10, -4 }, { -26199, 10, -4 }, { -501, 10, -3 }, { -10201, 10, -4 }, { 654, 10, -3 }, { -16314, 10, -4 }, { 36507, 10, -4 }, { 24025, 10, -4 }, { -33589, 10, -4 }, { -44947, 10, -4 }, { 56782, 10, -4 }, { 44332, 10, -4 }, { 60824, 10, -4 } }, y { { -1219, 10, -4 }, { 34868, 10, -4 }, { 25075, 10, -4 }, { 43623, 10, -4 }, { 13583, 10, -4 }, { 9811, 10, -4 }, { -2772, 10, -4 }, { 1223, 10, -3 }, { 2162, 10, -3 }, { -13231, 10, -4 }, { 30894, 10, -4 }, { -25301, 10, -4 }, { -4191, 10, -4 }, { 3541, 10, -4 }, { -11977, 10, -4 }, { -26556, 10, -4 }, { -16061, 10, -4 }, { 23962, 10, -4 }, { -35761, 10, -4 }, { -484, 10, -4 }, { -22471, 10, -4 }, { -34341, 10, -4 }, { -8999, 10, -4 }, { 4293, 10, -4 }, { -12735, 10, -4 }, { 557, 10, -4 }, { -7957, 10, -4 }, { 29624, 10, -4 }, { 3863, 10, -4 }, { -2923, 10, -4 }, { -35743, 10, -4 }, { -17161, 10, -4 }, { -45128, 10, -4 }, { -21376, 10, -4 }, { 48296, 10, -4 }, { 49163, 10, -4 }, { -42507, 10, -4 }, { -12875, 10, -4 }, { 10751, 10, -4 }, { 4413, 10, -4 }, { 15126, 10, -4 }, { -19367, 10, -4 }, { 4232, 10, -4 }, { -10875, 10, -4 } }, z { { 23563, 10, -4 }, { -10524, 10, -4 }, { 2586, 10, -4 }, { -6722, 10, -4 }, { -4112, 10, -4 }, { 4138, 10, -4 }, { 7075, 10, -4 }, { 6522, 10, -4 }, { -1422, 10, -4 }, { -227, 10, -3 }, { -2268, 10, -4 }, { 1325, 10, -4 }, { 19782, 10, -4 }, { 12054, 10, -4 }, { -15104, 10, -4 }, { 14158, 10, -4 }, { 23317, 10, -4 }, { -556, 10, -3 }, { -802, 10, -3 }, { 4629, 10, -4 }, { -24262, 10, -4 }, { -20727, 10, -4 }, { 1065, 10, -3 }, { -8276, 10, -4 }, { 3766, 10, -4 }, { -1516, 10, -3 }, { -9139, 10, -4 }, { 3202, 10, -4 }, { 27077, 10, -4 }, { -18361, 10, -4 }, { 17138, 10, -4 }, { 3321, 10, -3 }, { -5474, 10, -4 }, { -34157, 10, -4 }, { -10393, 10, -4 }, { -6636, 10, -4 }, { -27862, 10, -4 }, { 20686, 10, -4 }, { -13448, 10, -4 }, { -333, 10, -4 }, { -7072, 10, -4 }, { 845, 10, -3 }, { -25229, 10, -4 }, { -14505, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04367BFF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 856744, 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 { 55928, 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 { "10162869 55 8861794981080694221", "10483366 6 18199443533978866807", "107951 10 17971203525175706843", "11578080 2 17486192707382887321", "12035758 1 18267607765884885609", "12156800 1 15976026465828657830", "12160290 23 18265033782798774857", "12422481 6 18128842866046996835", "12553582 1 18264774440205349618", "12597179 24 18123478181057534385", "12633257 1 16127273240862171226", "12714826 92 18272379667755736642", "12788726 201 18187920655955454363", "13009979 54 17484826035545811778", "13149001 5 18267844173248292260", "13257819 37 18192718847321209237", "14674994 50 17202748418977884287", "14844126 61 18338782434964284610", "15163728 17 17030232575047942364", "1813 80 18125723636840961742", "18981168 100 8645669459361610528", "20567600 347 17907569229868047821", "20602899 9 17845927421117166123", "20645476 183 17823696365250263376", "20905425 154 16249386788800961115", "21421566 26 18341066197734370628", "21731516 1 18268429221082231978", "22907989 373 18410867550461555229", "23419403 2 16054027083354620483", "23559900 14 18339075979231366672", "23598288 3 18261120651243716418", "23728640 28 18268134380040793138", "35225 105 18189322498747011615", "70251023 43 18048032158091458883", "81228 2 18050812724356028105" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 52897, 10, -2 }, { 705, 10, -2 }, { 463, 10, -2 }, { 208, 10, -2 }, { 1084, 10, -2 }, { 276, 10, -2 }, { 24, 10, -2 }, { -354, 10, -2 }, { -27, 10, -2 }, { -459, 10, -2 }, { -235, 10, -2 }, { -81, 10, -2 }, { -139, 10, -2 }, { 3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1194224, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 278, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 11, 7, 15, 16, 8, 5, 17, 9, 4, 6, 18, 3, 10, 12, 14, 13, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "11 -0.07", "13 -0.15", "14 0.57", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.72", "19 -0.15", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.27", "29 0.15", "3 0.03", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.15", "4 -0.88", "40 0.37", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "5 -0.8", "6 -0.05", "7 0.05", "8 -0.24", "9 -0.09" } }, { 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 { 4, 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 2 acceptor", "1 3 cation", "1 3 donor", "1 4 cation", "1 4 donor", "1 5 donor", "5 3 6 8 9 11 rings", "6 10 12 15 19 21 22 rings", "6 20 23 24 25 26 27 rings", "6 7 10 12 13 16 17 rings" } } }, count { heavy-atom 27, 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 21 } } }