PC-Compounds ::= { { id { id cid 49786562 }, 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 }, element { cl, 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, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 12, 12, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 29, 29, 29 }, aid2 { 27, 9, 11, 13, 28, 11, 16, 13, 20, 36, 19, 28, 40, 9, 10, 30, 31, 13, 32, 11, 12, 14, 15, 17, 18, 16, 33, 34, 19, 35, 21, 37, 22, 23, 24, 22, 38, 39, 25, 41, 26, 42, 27, 43, 27, 44, 29, 45, 46, 47 }, order { single, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 2, top 8, bottom 13, below 32, 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, 45, 46, 47 }, conformers { { x { { -76023, 10, -4 }, { -10776, 10, -4 }, { -30506, 10, -4 }, { 5142, 10, -3 }, { 9433, 10, -4 }, { -29763, 10, -4 }, { 40117, 10, -4 }, { -1306, 10, -4 }, { -13445, 10, -4 }, { 894, 10, -3 }, { 3033, 10, -4 }, { 22637, 10, -4 }, { -2554, 10, -3 }, { 29458, 10, -4 }, { 29843, 10, -4 }, { 22877, 10, -4 }, { 31504, 10, -4 }, { 33989, 10, -4 }, { 38081, 10, -4 }, { -4081, 10, -3 }, { 40564, 10, -4 }, { 42614, 10, -4 }, { -4366, 10, -3 }, { -48848, 10, -4 }, { -5455, 10, -3 }, { -59736, 10, -4 }, { -62588, 10, -4 }, { 46441, 10, -4 }, { 466, 10, -2 }, { 797, 10, -4 }, { -2442, 10, -4 }, { -1579, 10, -3 }, { 40651, 10, -4 }, { 28183, 10, -4 }, { 27969, 10, -4 }, { -24459, 10, -4 }, { 3247, 10, -3 }, { 44085, 10, -4 }, { 47782, 10, -4 }, { 36523, 10, -4 }, { -37475, 10, -4 }, { -47266, 10, -4 }, { -56652, 10, -4 }, { -65921, 10, -4 }, { 51746, 10, -4 }, { 36346, 10, -4 }, { 5186, 10, -3 } }, y { { -31983, 10, -4 }, { 3231, 10, -3 }, { 18989, 10, -4 }, { -41365, 10, -4 }, { 4301, 10, -3 }, { 3213, 10, -4 }, { -24974, 10, -4 }, { 11138, 10, -4 }, { 20479, 10, -4 }, { 20698, 10, -4 }, { 32394, 10, -4 }, { 19429, 10, -4 }, { 14274, 10, -4 }, { 7388, 10, -4 }, { 30169, 10, -4 }, { 41569, 10, -4 }, { -2976, 10, -4 }, { 6128, 10, -4 }, { -14601, 10, -4 }, { -5191, 10, -4 }, { -5498, 10, -4 }, { -15861, 10, -4 }, { -15947, 10, -4 }, { -2724, 10, -4 }, { -2423, 10, -3 }, { -1101, 10, -3 }, { -21763, 10, -4 }, { -37287, 10, -4 }, { -45779, 10, -4 }, { 7079, 10, -4 }, { 2919, 10, -4 }, { 23701, 10, -4 }, { 29823, 10, -4 }, { 50095, 10, -4 }, { -202, 10, -3 }, { 734, 10, -4 }, { 14108, 10, -4 }, { -6469, 10, -4 }, { -2454, 10, -3 }, { -23293, 10, -4 }, { -17981, 10, -4 }, { 539, 10, -3 }, { -32572, 10, -4 }, { -8978, 10, -4 }, { -4046, 10, -3 }, { -48025, 10, -4 }, { -55161, 10, -4 } }, z { { -4502, 10, -4 }, { -1908, 10, -4 }, { -10417, 10, -4 }, { 265, 10, -3 }, { -8403, 10, -4 }, { 7026, 10, -4 }, { -9978, 10, -4 }, { 5619, 10, -4 }, { 5953, 10, -4 }, { 1011, 10, -4 }, { -3242, 10, -4 }, { 48, 10, -4 }, { -239, 10, -4 }, { 4213, 10, -4 }, { -5149, 10, -4 }, { -9182, 10, -4 }, { -4896, 10, -4 }, { 17346, 10, -4 }, { -874, 10, -4 }, { 4272, 10, -4 }, { 2137, 10, -3 }, { 1226, 10, -3 }, { 12687, 10, -4 }, { -6859, 10, -4 }, { 9974, 10, -4 }, { -9573, 10, -4 }, { -1156, 10, -4 }, { -7794, 10, -4 }, { -20257, 10, -4 }, { 15559, 10, -4 }, { -153, 10, -3 }, { 16182, 10, -4 }, { -6155, 10, -4 }, { -13301, 10, -4 }, { -15147, 10, -4 }, { 15351, 10, -4 }, { 24575, 10, -4 }, { 316, 10, -2 }, { 1611, 10, -3 }, { -19352, 10, -4 }, { 21391, 10, -4 }, { -13823, 10, -4 }, { 16619, 10, -4 }, { -1828, 10, -3 }, { -28309, 10, -4 }, { -23324, 10, -4 }, { -18284, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7AEC200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 946061, 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 { 40713, 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 { "10042902 136 18267029341153668790", "10049733 168 17559970972942474943", "10319688 140 18337679735958675452", "10622 236 18343582954328478627", "10928967 22 17972326109683996994", "11069576 57 18267024032157801621", "117089 54 18341339881150646918", "11719270 70 18120370127795338992", "11828422 8 12541554734338061276", "11973864 118 17824252697087688778", "12107183 9 18269572554810261233", "12147406 95 18408609171005463966", "12422481 6 17560798775947379967", "12623949 98 18188777291767700535", "13383661 66 17415297039675637102", "13533116 47 18267867375431122257", "1361 87 17981607065927958158", "13785724 45 18340216193478054191", "13989917 61 18194684989319823867", "14114206 34 17097510704062121696", "14251740 57 18343584040438389306", "14848178 5 18413101771485294043", "14950920 106 16558742378231482467", "15152005 1 18271527485757408279", "15250474 111 17910385418818671559", "15448158 91 17914887644220349686", "15467298 65 17767679822051819799", "15475509 35 17916298523632874211", "15510800 12 18340757148609060114", "15803439 3 17103725431703565644", "17492 89 18411418397313070085", "17859628 70 18339928232958743384", "17909252 39 18409732893459410848", "18365409 1 16822501267665700900", "19319366 153 17911801589188825869", "1979834 28 18271517714810881914", "20587220 46 17987521592134696635", "20645477 70 18189049970556936969", "20775438 99 18191303986268026098", "21133410 58 18264192760301048639", "21307412 95 18050847723960056117", "21315763 87 18059846320479952595", "21344244 181 17979381942784467644", "22849339 104 17615410260279441372", "23379529 103 18338239271249487970", "23559900 14 18409161082962018761", "23569914 152 18051097378431302679", "25222932 49 17836089249049601895", "255183 451 18412272722227157414", "2838139 119 11315185784139461546", "3004659 81 17968932114857807241", "34797466 226 16227165002586234965", "3534868 343 18191316081576771037", "44062 13 18189613852618254397", "4461854 278 18270678809357486266", "56633871 153 18196667198230255193", "57676310 184 17483134647598033190", "6058803 2 18269579211561806993", "613672 6 18265031592338592364", "7970288 3 18337954476400798678", "9980921 52 17845351363562894871" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56613, 10, -2 }, { 1604, 10, -2 }, { 64, 10, -1 }, { 144, 10, -2 }, { 276, 10, -1 }, { 165, 10, -2 }, { 26, 10, -2 }, { 2238, 10, -2 }, { -83, 10, -2 }, { -867, 10, -2 }, { -331, 10, -2 }, { -135, 10, -2 }, { 83, 10, -2 }, { 137, 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 { 1238438, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3072, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 92, 74, 46, 73, 28, 111, 56, 76, 48, 82, 50, 81, 99, 114, 84, 29, 49, 17, 117, 86, 67, 97, 60, 95, 10, 70, 87, 100, 57, 89, 112, 52, 71, 101, 75, 93, 113, 118, 119, 18, 96, 72, 33, 66, 51, 115, 16, 15, 78, 121, 64, 103, 91, 63, 30, 94, 88, 14, 59, 47, 4, 79, 53, 13, 105, 22, 110, 58, 54, 109, 62, 39, 31, 3, 20, 26, 9, 69, 11, 55, 68, 61, 6, 116, 104, 41, 7, 83, 98, 77, 8, 90, 45, 106, 85, 65, 12, 43, 24, 27, 80, 38, 2, 120, 21, 107, 44, 108, 32, 19, 34, 42, 102, 40, 23, 35, 25, 36, 37 } } } } }, 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 -0.18", "10 -0.14", "11 0.39", "13 0.57", "15 -0.15", "16 0.16", "17 -0.15", "18 -0.15", "19 0.12", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.18", "28 0.57", "29 0.06", "3 -0.57", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.62", "6 -0.55", "7 -0.55", "8 0.14", "9 0.34" } }, { 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 { 66, 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 2 8 9 10 11 rings", "6 14 17 18 19 21 22 rings", "6 20 23 24 25 26 27 rings", "6 5 10 11 12 15 16 rings" } } }, count { heavy-atom 29, 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 4 } } }