PC-Compounds ::= { { id { id cid 25245630 }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, element { o, o, o, o, o, n, 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, 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, h, h, h, h, h, h, h }, charge { { aid 1, value -1 }, { aid 4, value -1 } } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 18, 18, 19, 20, 20, 22, 23, 23, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 32, 32, 32, 33, 34, 34, 34, 36, 36, 36, 37, 37, 37, 38, 38, 39, 39, 39, 40, 40, 41, 41, 42, 42, 43, 43, 43 }, aid2 { 21, 35, 43, 35, 44, 44, 15, 19, 46, 11, 16, 24, 28, 50, 17, 27, 11, 13, 21, 12, 17, 20, 16, 32, 15, 18, 25, 22, 22, 23, 19, 34, 29, 21, 35, 45, 26, 38, 29, 31, 36, 47, 48, 27, 37, 33, 30, 33, 49, 31, 39, 40, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 41, 64, 65, 66, 67, 42, 68, 44, 69, 70, 71, 72, 73, 74 }, order { single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { planar { left 38, ltop 23, lbottom 64, right 41, rtop 69, rbottom 44, parity opposite, type planar } }, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74 }, conformers { { x { { -32112, 10, -4 }, { -39289, 10, -4 }, { -52142, 10, -4 }, { -66026, 10, -4 }, { -76149, 10, -4 }, { 31091, 10, -4 }, { 4831, 10, -4 }, { 21475, 10, -4 }, { -6503, 10, -4 }, { -10966, 10, -4 }, { -7548, 10, -4 }, { -19057, 10, -4 }, { 1123, 10, -4 }, { 47587, 10, -4 }, { 33211, 10, -4 }, { 10142, 10, -4 }, { -17735, 10, -4 }, { 53098, 10, -4 }, { 42506, 10, -4 }, { -28489, 10, -4 }, { -23815, 10, -4 }, { 24305, 10, -4 }, { -28327, 10, -4 }, { 34444, 10, -4 }, { 54167, 10, -4 }, { -22281, 10, -4 }, { -8568, 10, -4 }, { 14086, 10, -4 }, { 44432, 10, -4 }, { 22576, 10, -4 }, { 35275, 10, -4 }, { 2424, 10, -4 }, { 621, 10, -4 }, { 6733, 10, -3 }, { -41453, 10, -4 }, { 51292, 10, -4 }, { -27809, 10, -4 }, { -41063, 10, -4 }, { 1902, 10, -3 }, { 46943, 10, -4 }, { -52675, 10, -4 }, { 57321, 10, -4 }, { -51076, 10, -4 }, { -66214, 10, -4 }, { 27631, 10, -4 }, { 22112, 10, -4 }, { 50984, 10, -4 }, { 65021, 10, -4 }, { 54512, 10, -4 }, { 17972, 10, -4 }, { -467, 10, -4 }, { -4027, 10, -4 }, { 12675, 10, -4 }, { -219, 10, -3 }, { 71493, 10, -4 }, { 73646, 10, -4 }, { 68156, 10, -4 }, { 5481, 10, -3 }, { 56482, 10, -4 }, { 40621, 10, -4 }, { -21508, 10, -4 }, { -37877, 10, -4 }, { -28313, 10, -4 }, { -40955, 10, -4 }, { 23131, 10, -4 }, { 8184, 10, -4 }, { 2299, 10, -3 }, { 47758, 10, -4 }, { -52523, 10, -4 }, { 65627, 10, -4 }, { 57528, 10, -4 }, { -47984, 10, -4 }, { -57461, 10, -4 }, { -56553, 10, -4 } }, y { { 39456, 10, -4 }, { 291, 10, -3 }, { 15689, 10, -4 }, { 462, 10, -4 }, { -15959, 10, -4 }, { 7849, 10, -4 }, { 16908, 10, -4 }, { -21345, 10, -4 }, { -11514, 10, -4 }, { 31461, 10, -4 }, { 18063, 10, -4 }, { 9104, 10, -4 }, { 38875, 10, -4 }, { 22716, 10, -4 }, { 21382, 10, -4 }, { 29672, 10, -4 }, { -5091, 10, -4 }, { 10333, 10, -4 }, { 409, 10, -4 }, { 17194, 10, -4 }, { 31143, 10, -4 }, { 31436, 10, -4 }, { -13008, 10, -4 }, { -22579, 10, -4 }, { 35907, 10, -4 }, { -24926, 10, -4 }, { -24179, 10, -4 }, { -32494, 10, -4 }, { -12857, 10, -4 }, { -41022, 10, -4 }, { -34816, 10, -4 }, { 53224, 10, -4 }, { -33972, 10, -4 }, { 653, 10, -3 }, { 1204, 10, -3 }, { 41491, 10, -4 }, { -37318, 10, -4 }, { -8621, 10, -4 }, { -54344, 10, -4 }, { -40121, 10, -4 }, { -14409, 10, -4 }, { -33195, 10, -4 }, { -3073, 10, -4 }, { -9409, 10, -4 }, { 41738, 10, -4 }, { 3978, 10, -4 }, { 43074, 10, -4 }, { 35058, 10, -4 }, { -16688, 10, -4 }, { -13632, 10, -4 }, { 54977, 10, -4 }, { 593, 10, -2 }, { 56836, 10, -4 }, { -43827, 10, -4 }, { 1641, 10, -4 }, { 15164, 10, -4 }, { -341, 10, -4 }, { 34664, 10, -4 }, { 5104, 10, -3 }, { 43275, 10, -4 }, { -40586, 10, -4 }, { -359, 10, -2 }, { -4541, 10, -3 }, { 147, 10, -4 }, { -55734, 10, -4 }, { -55713, 10, -4 }, { -6224, 10, -3 }, { -5097, 10, -3 }, { -22987, 10, -4 }, { -3867, 10, -3 }, { -22395, 10, -4 }, { -11254, 10, -4 }, { -7155, 10, -4 }, { 4314, 10, -4 } }, z { { 13825, 10, -4 }, { 21898, 10, -4 }, { 7494, 10, -4 }, { -22154, 10, -4 }, { -9944, 10, -4 }, { -1799, 10, -4 }, { -1781, 10, -4 }, { -3952, 10, -4 }, { 419, 10, -4 }, { 5936, 10, -4 }, { 1618, 10, -4 }, { 2321, 10, -4 }, { 4645, 10, -4 }, { -5861, 10, -4 }, { -3179, 10, -4 }, { 396, 10, -4 }, { -139, 10, -3 }, { -5929, 10, -4 }, { -3238, 10, -4 }, { 7562, 10, -4 }, { 9402, 10, -4 }, { -2127, 10, -4 }, { -7917, 10, -4 }, { 568, 10, -4 }, { -8039, 10, -4 }, { -9287, 10, -4 }, { -4433, 10, -4 }, { -52, 10, -3 }, { -2245, 10, -4 }, { 6247, 10, -4 }, { 6959, 10, -4 }, { 8074, 10, -4 }, { -4798, 10, -4 }, { -823, 10, -3 }, { 12102, 10, -4 }, { -21878, 10, -4 }, { -15536, 10, -4 }, { -12582, 10, -4 }, { 11633, 10, -4 }, { 12959, 10, -4 }, { -903, 10, -3 }, { 18682, 10, -4 }, { 27387, 10, -4 }, { -1428, 10, -3 }, { -2983, 10, -4 }, { 647, 10, -4 }, { -375, 10, -4 }, { -6826, 10, -4 }, { -3633, 10, -4 }, { -947, 10, -3 }, { 18489, 10, -4 }, { 1645, 10, -4 }, { 6848, 10, -4 }, { -8423, 10, -4 }, { 64, 10, -3 }, { -10481, 10, -4 }, { -16717, 10, -4 }, { -29691, 10, -4 }, { -2321, 10, -3 }, { -23507, 10, -4 }, { -23878, 10, -4 }, { -19557, 10, -4 }, { -8176, 10, -4 }, { -18993, 10, -4 }, { 21687, 10, -4 }, { 12371, 10, -4 }, { 5169, 10, -4 }, { 13371, 10, -4 }, { -2302, 10, -4 }, { 23025, 10, -4 }, { 1943, 10, -3 }, { 33947, 10, -4 }, { 19505, 10, -4 }, { 33312, 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 "018137BE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1564618, 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 { 86642, 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 { "10675989 125 18196645418108569157", "11135609 187 18264763427798393861", "11135926 11 18334580187322036948", "11513181 2 17985556554327942142", "12440605 4 18269849635977172097", "13560911 43 18042390370998657826", "13617811 41 18339911731821122713", "14394314 77 18342742888379397385", "14395042 24 18269547244562100217", "14400156 260 18127998351138608177", "14725015 67 16897910165114109666", "14784336 7 17916299627560970201", "15001296 14 18409167722954857342", "15145344 33 18200324217255688207", "15250474 111 18412260653754034172", "15264996 151 18335415764714205325", "15320467 1 18123755519975477168", "15328829 1 17703519874211890251", "15351339 4 18122895688512676162", "15406563 185 18060423551890346000", "15484559 13 14600752257882162046", "15890870 6 18263360464146524918", "16628084 112 18410007711700600989", "17627616 140 18410013255706697380", "19319366 153 18335991977515990052", "20764821 26 18411693310064724288", "21133410 62 18115310119285773659", "23559900 14 17841144764707124049", "3882209 13 17757239645127332394", "45266715 3 17410462778989225045", "463206 1 18339933735123007920", "50080093 196 18116710708611720618", "6036956 94 18191595356828294300" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 85623, 10, -2 }, { 1487, 10, -2 }, { 78, 10, -1 }, { 167, 10, -2 }, { 654, 10, -2 }, { 46, 10, -2 }, { 32, 10, -2 }, { 108, 10, -2 }, { -365, 10, -2 }, { -82, 10, -1 }, { 163, 10, -2 }, { 172, 10, -2 }, { 15, 10, -2 }, { -584, 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 { 1918739, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4585, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 -0.85", "10 0.01", "11 0.42", "12 0.03", "13 -0.14", "14 -0.14", "15 0.1", "16 0.17", "17 0.42", "18 -0.14", "19 0.1", "2 -0.43", "20 0.01", "21 -0.15", "22 -0.15", "23 0.01", "24 -0.2", "25 0.14", "26 -0.14", "27 0.17", "28 -0.2", "29 -0.11", "3 -0.57", "30 -0.18", "31 -0.05", "32 0.14", "33 -0.11", "34 0.14", "35 0.71", "37 0.14", "38 -0.15", "39 0.18", "4 -0.9", "40 -0.1", "41 -0.4", "42 -0.3", "43 0.28", "44 1.05", "45 0.15", "46 0.4", "49 0.15", "5 -0.9", "50 0.27", "54 0.15", "6 -0.6", "64 0.15", "68 0.15", "69 0.15", "7 -0.62", "70 0.15", "71 0.15", "8 0.03", "9 -0.62" } }, { 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 { "17", "1 3 acceptor", "1 36 hydrophobe", "1 4 acceptor", "1 42 hydrophobe", "1 5 acceptor", "1 6 cation", "1 6 donor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 acceptor", "3 4 5 44 anion", "5 10 11 12 20 21 rings", "5 6 14 15 18 19 rings", "5 7 10 11 13 16 rings", "5 8 24 28 30 31 rings", "5 9 17 23 26 27 rings" } } }, count { heavy-atom 44, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1001 } } }