PC-Compounds ::= { { id { id cid 5477815 }, 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 }, element { 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 24 }, aid2 { 14, 8, 10, 4, 11, 30, 19, 33, 25, 38, 39, 25, 40, 8, 9, 12, 11, 10, 13, 16, 14, 15, 26, 17, 27, 15, 28, 18, 29, 18, 31, 32, 20, 21, 23, 34, 24, 35, 23, 24, 25, 36, 37 }, order { double, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 12607, 10, -4 }, { 14615, 10, -4 }, { -1102, 10, -4 }, { -8554, 10, -4 }, { -66453, 10, -4 }, { -64292, 10, -4 }, { 32028, 10, -4 }, { 18554, 10, -4 }, { 36465, 10, -4 }, { 24876, 10, -4 }, { 11561, 10, -4 }, { 3868, 10, -3 }, { 48424, 10, -4 }, { 18299, 10, -4 }, { 3223, 10, -3 }, { 26294, 10, -4 }, { 49006, 10, -4 }, { 3784, 10, -3 }, { -21124, 10, -4 }, { -28239, 10, -4 }, { -266, 10, -2 }, { -46146, 10, -4 }, { -40724, 10, -4 }, { -39085, 10, -4 }, { -5916, 10, -3 }, { 48761, 10, -4 }, { 5677, 10, -3 }, { 36888, 10, -4 }, { 18058, 10, -4 }, { -4977, 10, -4 }, { 57909, 10, -4 }, { 39158, 10, -4 }, { -5122, 10, -4 }, { -24121, 10, -4 }, { -21338, 10, -4 }, { -45782, 10, -4 }, { -43018, 10, -4 }, { -75526, 10, -4 }, { -63271, 10, -4 }, { -73431, 10, -4 } }, y { { 40103, 10, -4 }, { -7724, 10, -4 }, { 17537, 10, -4 }, { 7287, 10, -4 }, { -18195, 10, -4 }, { -1378, 10, -4 }, { 4898, 10, -4 }, { 5087, 10, -4 }, { -7677, 10, -4 }, { -15031, 10, -4 }, { 16443, 10, -4 }, { 16926, 10, -4 }, { -14404, 10, -4 }, { 29256, 10, -4 }, { 28613, 10, -4 }, { -29707, 10, -4 }, { -27747, 10, -4 }, { -3535, 10, -3 }, { 3543, 10, -4 }, { -6922, 10, -4 }, { 10255, 10, -4 }, { -3913, 10, -4 }, { -10641, 10, -4 }, { 6535, 10, -4 }, { -7796, 10, -4 }, { 16491, 10, -4 }, { -8786, 10, -4 }, { 37933, 10, -4 }, { -35488, 10, -4 }, { 26875, 10, -4 }, { -33235, 10, -4 }, { -46095, 10, -4 }, { 232, 10, -3 }, { -1225, 10, -3 }, { 18421, 10, -4 }, { -18823, 10, -4 }, { 11977, 10, -4 }, { -20747, 10, -4 }, { -2362, 10, -3 }, { -552, 10, -3 } }, z { { -411, 10, -4 }, { -5494, 10, -4 }, { -865, 10, -3 }, { -13204, 10, -4 }, { 1278, 10, -4 }, { 1736, 10, -3 }, { 2988, 10, -4 }, { -2355, 10, -4 }, { 3218, 10, -4 }, { -2302, 10, -4 }, { -3741, 10, -4 }, { 7106, 10, -4 }, { 7159, 10, -4 }, { 515, 10, -4 }, { 5974, 10, -4 }, { -3532, 10, -4 }, { 5766, 10, -4 }, { 386, 10, -4 }, { -8184, 10, -4 }, { -14124, 10, -4 }, { 2788, 10, -4 }, { 181, 10, -3 }, { -9138, 10, -4 }, { 7774, 10, -4 }, { 7014, 10, -4 }, { 11062, 10, -4 }, { 11171, 10, -4 }, { 8969, 10, -4 }, { -7522, 10, -4 }, { -9536, 10, -4 }, { 8644, 10, -4 }, { -4, 10, -2 }, { -21355, 10, -4 }, { -2266, 10, -3 }, { 7663, 10, -4 }, { -14142, 10, -4 }, { 16318, 10, -4 }, { 5042, 10, -4 }, { -6654, 10, -4 }, { 19509, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "005395B700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 81594, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 57743, 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 { "114674 6 18186519912354115890", "12035758 1 18267000865947901282", "12107183 9 18126294043364037777", "12553582 1 18269829835892905694", "12596602 18 17703798071648480307", "12633257 1 18201999928172034559", "13009979 54 17845659136217312312", "13103583 49 18057611966469683800", "13140716 1 17980190113315047212", "13533116 47 18410014373020621707", "13785724 45 17984437247312196375", "13911852 28 18337388215106622567", "13955234 65 18340203119487303384", "14341114 176 18343866619057839801", "14341114 328 17775006829698093407", "14347424 109 18413111641568482505", "14787075 74 18188491273153674082", "14790565 3 18121214548889485076", "14849402 71 18271801393739389968", "14863182 85 18335137648560331876", "15142526 21 17482259813935019464", "15250474 111 18058438971588015543", "15475509 84 17916869006384738536", "15927050 60 18053379088259930430", "16992610 120 17976830002399019044", "16994733 274 15194139747851738664", "17492 89 18411699872653433419", "19319366 153 17983858066577578065", "20739085 24 18411133641556494772", "21049683 271 18334300868846118716", "21065198 48 18272936037861581745", "21197605 99 18120377824329221915", "21344244 78 18131624586845437561", "21421861 104 18273503372401664308", "221490 88 18264761078793765004", "239999 70 17676483990595299272", "3117164 225 18198070183852624969", "3178227 256 18337388357547509816", "3421961 26 18410572877276891528", "3737641 26 18340487751733909718", "46194498 28 17386008398735393124", "5104073 3 18342736278266064305", "5309563 4 18338233735258761130", "5758199 1 18127689546942491648", "7097593 13 18272647961077103757", "7970288 3 18192147105570492754", "86090 222 17531259361212467475", "8863177 126 18187091675854812931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48371, 10, -2 }, { 1368, 10, -2 }, { 391, 10, -2 }, { 108, 10, -2 }, { 2069, 10, -2 }, { 94, 10, -2 }, { 0, 10, 0 }, { -921, 10, -2 }, { -522, 10, -2 }, { -64, 10, -1 }, { -14, 10, -2 }, { 11, 10, -1 }, { -4, 10, -2 }, { -2, 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 { 1083109, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2551, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 9, 15, 11, 16, 12, 2, 10, 5, 3, 6, 14, 4, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.57", "10 0.42", "11 0.11", "12 -0.15", "13 -0.15", "14 0.54", "15 -0.14", "16 -0.14", "17 -0.15", "18 -0.15", "19 0.1", "2 -0.62", "20 -0.15", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 0.41", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.5", "30 0.4", "31 0.15", "32 0.15", "33 0.4", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "39 0.4", "4 -0.5", "40 0.4", "5 -0.85", "6 -0.85", "8 0.17", "9 0.01" } }, { 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 donor", "1 4 donor", "1 5 donor", "1 6 donor", "3 5 6 25 cation", "5 2 7 8 9 10 rings", "6 19 20 21 22 23 24 rings", "6 7 8 11 12 14 15 rings", "6 9 10 13 16 17 18 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 15 } } }