PC-Compounds ::= { { id { id cid 16813637 }, 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, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 26, 26, 27 }, aid2 { 11, 12, 18, 19, 25, 9, 11, 13, 12, 14, 33, 25, 43, 44, 9, 10, 12, 28, 29, 30, 11, 31, 32, 16, 17, 15, 18, 19, 22, 20, 34, 21, 35, 25, 23, 24, 37, 24, 38, 26, 36, 27, 39, 40, 27, 41, 42 }, order { double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 12, below 28, parity any, 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 }, conformers { { x { { 31178, 10, -4 }, { 2537, 10, -4 }, { -47188, 10, -4 }, { -32983, 10, -4 }, { 30697, 10, -4 }, { -13769, 10, -4 }, { -53899, 10, -4 }, { 9342, 10, -4 }, { 22125, 10, -4 }, { 13763, 10, -4 }, { 26245, 10, -4 }, { -897, 10, -4 }, { 42501, 10, -4 }, { -25766, 10, -4 }, { -28379, 10, -4 }, { 50892, 10, -4 }, { 45647, 10, -4 }, { -37475, 10, -4 }, { -41677, 10, -4 }, { 6243, 10, -3 }, { 57185, 10, -4 }, { -20989, 10, -4 }, { -48239, 10, -4 }, { 65576, 10, -4 }, { -40839, 10, -4 }, { -27319, 10, -4 }, { -40701, 10, -4 }, { 5052, 10, -4 }, { 20211, 10, -4 }, { 27098, 10, -4 }, { 6298, 10, -4 }, { 16528, 10, -4 }, { -14752, 10, -4 }, { 49087, 10, -4 }, { 3953, 10, -3 }, { -10769, 10, -4 }, { 68974, 10, -4 }, { 59657, 10, -4 }, { -58622, 10, -4 }, { 74563, 10, -4 }, { -21756, 10, -4 }, { -45356, 10, -4 }, { -56748, 10, -4 }, { -60883, 10, -4 } }, y { { 22155, 10, -4 }, { -6205, 10, -4 }, { 36, 10, -3 }, { 32282, 10, -4 }, { 7362, 10, -4 }, { 8595, 10, -4 }, { 26693, 10, -4 }, { 13216, 10, -4 }, { 5933, 10, -4 }, { 23616, 10, -4 }, { 17708, 10, -4 }, { 3943, 10, -4 }, { -484, 10, -4 }, { 2589, 10, -4 }, { -11246, 10, -4 }, { 1831, 10, -4 }, { -10457, 10, -4 }, { 9173, 10, -4 }, { -12086, 10, -4 }, { -5829, 10, -4 }, { -18117, 10, -4 }, { -23136, 10, -4 }, { -24045, 10, -4 }, { -15802, 10, -4 }, { 23017, 10, -4 }, { -35324, 10, -4 }, { -35743, 10, -4 }, { 17946, 10, -4 }, { -4557, 10, -4 }, { 10837, 10, -4 }, { 25571, 10, -4 }, { 33004, 10, -4 }, { 18271, 10, -4 }, { 9377, 10, -4 }, { -1257, 10, -3 }, { -23388, 10, -4 }, { -4034, 10, -4 }, { -25865, 10, -4 }, { -24289, 10, -4 }, { -21761, 10, -4 }, { -44602, 10, -4 }, { -45346, 10, -4 }, { 36429, 10, -4 }, { 19819, 10, -4 } }, z { { -16103, 10, -4 }, { -1382, 10, -4 }, { -3577, 10, -4 }, { 3234, 10, -4 }, { 2579, 10, -4 }, { 6938, 10, -4 }, { -3571, 10, -4 }, { 1049, 10, -3 }, { 14203, 10, -4 }, { 338, 10, -4 }, { -5833, 10, -4 }, { 4592, 10, -4 }, { 863, 10, -4 }, { 2934, 10, -4 }, { 1107, 10, -4 }, { -10036, 10, -4 }, { 10092, 10, -4 }, { -32, 10, -4 }, { -2893, 10, -4 }, { -11706, 10, -4 }, { 8423, 10, -4 }, { 2386, 10, -4 }, { -575, 10, -3 }, { -2477, 10, -4 }, { 12, 10, -4 }, { -419, 10, -4 }, { -4411, 10, -4 }, { 19409, 10, -4 }, { 16641, 10, -4 }, { 22653, 10, -4 }, { -7416, 10, -4 }, { 5251, 10, -4 }, { 9934, 10, -4 }, { -17564, 10, -4 }, { 18797, 10, -4 }, { 5958, 10, -4 }, { -20188, 10, -4 }, { 15621, 10, -4 }, { -8835, 10, -4 }, { -3773, 10, -4 }, { 651, 10, -4 }, { -6492, 10, -4 }, { -3608, 10, -4 }, { -6218, 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 "01008E4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 756922, 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 { 5085, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10369192 42 13623827002953357042", "10595046 47 18263367056684213572", "10940486 97 18335423456473398020", "11227688 84 17977659037849314911", "11545043 162 17988920080724815250", "11796584 16 18343305834379884918", "11809386 21 18335698360197735419", "12107183 9 18191020110556791560", "12403259 226 18128248085805679273", "12643181 29 18340201878763993858", "13690498 29 18338241569089029879", "13782708 43 17488741336866267951", "14251751 18 18343021125060899606", "14289585 56 17095512968427061174", "14347332 77 18339922735664316215", "14790565 3 17692818081955678729", "14866123 147 18342179977792084683", "14910302 57 18337942502079086541", "15042514 8 18338236094002714067", "15183329 4 18261392209214761244", "15230672 131 18192713341495531626", "15250474 111 18334568049565311914", "15484559 13 14502806001469403028", "15510800 12 17416983746584025726", "16990350 14 16759456877299905128", "17492 89 18194400215385385707", "17844677 252 18410577326936928280", "19958102 18 18336533950590564485", "21065201 7 18341883125872358737", "21304303 282 16986326967338148849", "21703447 108 18053651753367517968", "22393880 68 18411978074691075786", "23522609 53 17980515487389971481", "23559900 14 18270109249032190913", "23572383 38 17988931016049537926", "249057 3 18335700512155587989", "3004659 81 18408322211856818354", "3298306 158 18131633357110769839", "335352 9 18411979148844401901", "44062 13 18413388756588826391", "5085150 59 18201709609710182599", "508706 21 18343025488594926111", "5104073 3 18060140989247556498", "513202 73 18262249919033044123", "559249 180 18411697651765256555", "58902169 19 17822867394582945998", "59755656 215 18271524178456950781", "59755656 520 18336540526670992613", "633830 44 17095526227054855048", "86090 222 16557932090387137790", "960060 61 17894916252477980086" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51723, 10, -2 }, { 153, 10, -1 }, { 381, 10, -2 }, { 104, 10, -2 }, { 1294, 10, -2 }, { 87, 10, -2 }, { 2, 10, -2 }, { 583, 10, -2 }, { 299, 10, -2 }, { -57, 10, -1 }, { 36, 10, -2 }, { 123, 10, -2 }, { -14, 10, -2 }, { -96, 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 { 1146988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2768, 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, 116, 54, 108, 10, 114, 83, 77, 57, 21, 32, 81, 93, 131, 128, 16, 9, 95, 36, 67, 119, 43, 55, 123, 61, 97, 127, 28, 68, 100, 31, 60, 66, 107, 53, 117, 104, 51, 92, 94, 115, 58, 56, 129, 89, 69, 52, 7, 12, 23, 122, 79, 73, 49, 124, 44, 111, 62, 38, 86, 101, 80, 59, 130, 70, 45, 96, 39, 11, 90, 85, 88, 15, 82, 14, 27, 30, 118, 71, 126, 105, 42, 109, 8, 112, 106, 37, 84, 113, 63, 50, 46, 48, 98, 24, 41, 47, 64, 72, 121, 29, 110, 13, 33, 78, 40, 65, 91, 87, 34, 22, 6, 103, 5, 18, 2, 120, 125, 26, 35, 74, 3, 102, 25, 75, 17, 76, 4, 99, 20, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.57", "10 0.06", "11 0.57", "12 0.57", "13 0.12", "14 0.06", "16 -0.15", "17 -0.15", "18 0.05", "19 0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.71", "26 -0.15", "27 -0.15", "3 -0.28", "33 0.37", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.37", "44 0.37", "5 -0.48", "6 -0.49", "7 -0.8", "8 0.06", "9 0.3" } }, { 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 { 58, 10, -1 } }, { 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 3 14 15 18 19 rings", "5 5 8 9 10 11 rings", "6 13 16 17 20 21 24 rings", "6 15 19 22 23 26 27 rings" } } }, count { heavy-atom 27, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }