PC-Compounds ::= { { id { id cid 3163691 }, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 10, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22 }, aid2 { 11, 21, 6, 11, 23, 7, 8, 10, 21, 33, 8, 12, 9, 11, 14, 10, 16, 17, 13, 24, 15, 19, 15, 25, 26, 18, 27, 20, 28, 20, 29, 30, 31, 32, 34, 22, 35, 36, 37 }, order { double, double, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, 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 { { -3665, 10, -4 }, { -41283, 10, -4 }, { 17138, 10, -4 }, { 6606, 10, -4 }, { -21098, 10, -4 }, { 25503, 10, -4 }, { -1261, 10, -4 }, { 2014, 10, -3 }, { -15585, 10, -4 }, { -24934, 10, -4 }, { 3851, 10, -4 }, { 3898, 10, -3 }, { 47237, 10, -4 }, { 28528, 10, -4 }, { 42022, 10, -4 }, { -1963, 10, -3 }, { -38359, 10, -4 }, { -33056, 10, -4 }, { 6165, 10, -3 }, { -4242, 10, -3 }, { -29183, 10, -4 }, { -21182, 10, -4 }, { 21101, 10, -4 }, { 43011, 10, -4 }, { 24597, 10, -4 }, { 48363, 10, -4 }, { -12425, 10, -4 }, { -46233, 10, -4 }, { -36217, 10, -4 }, { 67557, 10, -4 }, { 63172, 10, -4 }, { 65473, 10, -4 }, { -11198, 10, -4 }, { -52871, 10, -4 }, { -13701, 10, -4 }, { -27816, 10, -4 }, { -1619, 10, -3 } }, y { { 10792, 10, -4 }, { -25526, 10, -4 }, { 4413, 10, -4 }, { 5116, 10, -4 }, { -13504, 10, -4 }, { 1738, 10, -4 }, { 745, 10, -3 }, { 2256, 10, -4 }, { 10093, 10, -4 }, { -242, 10, -4 }, { 765, 10, -3 }, { -1254, 10, -4 }, { -3767, 10, -4 }, { -283, 10, -4 }, { -3276, 10, -4 }, { 23248, 10, -4 }, { 2582, 10, -4 }, { 26073, 10, -4 }, { -6965, 10, -4 }, { 15741, 10, -4 }, { -24929, 10, -4 }, { -37406, 10, -4 }, { 4237, 10, -4 }, { -158, 10, -3 }, { 4, 10, -3 }, { -5199, 10, -4 }, { 31384, 10, -4 }, { -4801, 10, -4 }, { 36318, 10, -4 }, { 2247, 10, -4 }, { -12279, 10, -4 }, { -13444, 10, -4 }, { -15016, 10, -4 }, { 17957, 10, -4 }, { -38826, 10, -4 }, { -46096, 10, -4 }, { -36529, 10, -4 } }, z { { 24624, 10, -4 }, { -1464, 10, -4 }, { 17094, 10, -4 }, { -8873, 10, -4 }, { 429, 10, -4 }, { 623, 10, -3 }, { 1187, 10, -4 }, { -6633, 10, -4 }, { -1475, 10, -4 }, { -1771, 10, -4 }, { 15504, 10, -4 }, { 8329, 10, -4 }, { -2611, 10, -4 }, { -17532, 10, -4 }, { -15533, 10, -4 }, { -3696, 10, -4 }, { -4292, 10, -4 }, { -6217, 10, -4 }, { -505, 10, -4 }, { -6516, 10, -4 }, { 468, 10, -4 }, { 3252, 10, -4 }, { 26446, 10, -4 }, { 18422, 10, -4 }, { -27664, 10, -4 }, { -24148, 10, -4 }, { -3481, 10, -4 }, { -4693, 10, -4 }, { -7947, 10, -4 }, { -345, 10, -4 }, { 8952, 10, -4 }, { -8466, 10, -4 }, { 2207, 10, -4 }, { -8479, 10, -4 }, { -4598, 10, -4 }, { 3457, 10, -4 }, { 12944, 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 "0030462B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 716961, 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 { 40628, 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 { "10366900 7 17917140624368604516", "10616163 171 18407759243985484830", "107951 10 18339642218586463407", "11370993 70 18338234843185958390", "11543360 7 18334866043191542476", "11582403 64 15972355226779378833", "11796584 16 18340205177362265214", "12236239 1 17458345195517477420", "12500047 106 18337666421417613508", "12553582 1 18117840126007048731", "12714826 92 18271815665203063759", "12788726 201 18115884051465133303", "13544653 18 16845296012399435236", "13583140 156 18202556268523773198", "13590594 115 10986679708166849603", "14251757 5 18187649162725799939", "14251764 30 17825967080712435243", "14386348 63 17632576041759239446", "15042514 8 18334863857343261003", "15463212 79 17968090910873117690", "16752209 62 18188474874783915147", "19784866 135 18336550537907670963", "20645477 70 16845567587566134876", "23175994 123 17418373584356349505", "23402539 116 16950285083643425812", "23557571 272 18267577082048094728", "23559900 14 18342734101260671288", "26918003 58 17989204824572505804", "394222 165 15831451480171230377", "4921388 177 18411705374190125837", "57527295 17 17201340877208018101", "602551 16 18410005550820367442", "77492 1 17385715877208564193", "7970288 3 18046348805884987627", "9709674 26 18199738301462372789", "9862886 166 18343301470698601322" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42607, 10, -2 }, { 1023, 10, -2 }, { 277, 10, -2 }, { 146, 10, -2 }, { 1, 10, 1 }, { 272, 10, -2 }, { -52, 10, -2 }, { 159, 10, -2 }, { 253, 10, -2 }, { -553, 10, -2 }, { 6, 10, -2 }, { 109, 10, -2 }, { -41, 10, -2 }, { 53, 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 { 931985, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2292, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 12, 3, 13, 8, 11, 7, 10, 5, 4, 9, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.12", "11 0.63", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.14", "2 -0.57", "20 -0.15", "21 0.57", "22 0.06", "23 0.37", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.55", "33 0.37", "34 0.15", "4 -0.63", "5 -0.55", "6 0.12", "7 0.36", "8 0.18", "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 { 3, 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 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 3 4 6 7 8 11 rings", "6 6 8 12 13 14 15 rings", "6 9 10 16 17 18 20 rings" } } }, count { heavy-atom 22, 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 8 } } }