PC-Compounds ::= { { id { id cid 60193972 }, 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 }, element { 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 15, 17, 17, 18, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 32, 33, 33, 33 }, aid2 { 16, 22, 56, 28, 33, 9, 10, 16, 11, 14, 21, 13, 20, 24, 31, 32, 9, 10, 11, 12, 34, 35, 36, 37, 38, 39, 13, 17, 14, 22, 40, 16, 18, 19, 41, 20, 23, 19, 42, 43, 44, 45, 25, 26, 46, 47, 48, 49, 27, 50, 51, 52, 53, 28, 54, 29, 30, 28, 55, 31, 57, 32, 58, 59, 60, 61, 62, 63 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 22, below 40, parity clockwise, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 31393, 10, -4 }, { -27281, 10, -4 }, { 37552, 10, -4 }, { 1968, 10, -3 }, { -21211, 10, -4 }, { -3814, 10, -4 }, { -66324, 10, -4 }, { 3993, 10, -4 }, { 7458, 10, -4 }, { 16491, 10, -4 }, { -9105, 10, -4 }, { 4561, 10, -4 }, { -6825, 10, -4 }, { -20195, 10, -4 }, { 4154, 10, -3 }, { 30402, 10, -4 }, { 14943, 10, -4 }, { 55422, 10, -4 }, { 52006, 10, -4 }, { 939, 10, -3 }, { -25186, 10, -4 }, { -22924, 10, -4 }, { 28431, 10, -4 }, { -13, 10, -1 }, { 16722, 10, -4 }, { -39586, 10, -4 }, { 35858, 10, -4 }, { 30078, 10, -4 }, { -42848, 10, -4 }, { -49678, 10, -4 }, { -56244, 10, -4 }, { -62769, 10, -4 }, { 3107, 10, -3 }, { 9237, 10, -4 }, { 957, 10, -4 }, { 1457, 10, -3 }, { 24086, 10, -4 }, { -10725, 10, -4 }, { -7989, 10, -4 }, { -27924, 10, -4 }, { 38781, 10, -4 }, { 61722, 10, -4 }, { 57249, 10, -4 }, { 51485, 10, -4 }, { 55993, 10, -4 }, { -18619, 10, -4 }, { -24326, 10, -4 }, { -31012, 10, -4 }, { -14078, 10, -4 }, { 33144, 10, -4 }, { -11931, 10, -4 }, { -23242, 10, -4 }, { -10606, 10, -4 }, { 11797, 10, -4 }, { 46261, 10, -4 }, { -29019, 10, -4 }, { -35245, 10, -4 }, { -47522, 10, -4 }, { -59314, 10, -4 }, { -71007, 10, -4 }, { 38459, 10, -4 }, { 22835, 10, -4 }, { 27912, 10, -4 } }, y { { -36286, 10, -4 }, { 20599, 10, -4 }, { 44146, 10, -4 }, { -25566, 10, -4 }, { -10665, 10, -4 }, { 2231, 10, -3 }, { -3856, 10, -4 }, { -13651, 10, -4 }, { -21267, 10, -4 }, { -20077, 10, -4 }, { -18097, 10, -4 }, { 1857, 10, -4 }, { 9177, 10, -4 }, { 3985, 10, -4 }, { -35158, 10, -4 }, { -32433, 10, -4 }, { 10613, 10, -4 }, { -37148, 10, -4 }, { -24632, 10, -4 }, { 23482, 10, -4 }, { -13894, 10, -4 }, { 7202, 10, -4 }, { 9205, 10, -4 }, { 33494, 10, -4 }, { 34925, 10, -4 }, { -10377, 10, -4 }, { 20574, 10, -4 }, { 33233, 10, -4 }, { -1434, 10, -4 }, { -16063, 10, -4 }, { 1469, 10, -4 }, { -12505, 10, -4 }, { 56835, 10, -4 }, { -15183, 10, -4 }, { -29682, 10, -4 }, { -279, 10, -2 }, { -13255, 10, -4 }, { -2888, 10, -3 }, { -16717, 10, -4 }, { 9069, 10, -4 }, { -41202, 10, -4 }, { -44443, 10, -4 }, { -36209, 10, -4 }, { -15419, 10, -4 }, { -23514, 10, -4 }, { -9113, 10, -4 }, { -24704, 10, -4 }, { 935, 10, -4 }, { 5889, 10, -4 }, { -549, 10, -4 }, { 38562, 10, -4 }, { 30094, 10, -4 }, { 40365, 10, -4 }, { 44548, 10, -4 }, { 19416, 10, -4 }, { 22523, 10, -4 }, { 3209, 10, -4 }, { -23113, 10, -4 }, { 8386, 10, -4 }, { -16668, 10, -4 }, { 64359, 10, -4 }, { 57483, 10, -4 }, { 59312, 10, -4 } }, z { { 17206, 10, -4 }, { -26493, 10, -4 }, { 9713, 10, -4 }, { 576, 10, -4 }, { -8728, 10, -4 }, { -453, 10, -3 }, { 12492, 10, -4 }, { -5962, 10, -4 }, { 7079, 10, -4 }, { -12442, 10, -4 }, { -12973, 10, -4 }, { -4477, 10, -4 }, { -6795, 10, -4 }, { -10962, 10, -4 }, { -395, 10, -3 }, { 5599, 10, -4 }, { -487, 10, -4 }, { 1386, 10, -4 }, { -6155, 10, -4 }, { -676, 10, -4 }, { 4965, 10, -4 }, { -25701, 10, -4 }, { 3373, 10, -4 }, { -4805, 10, -4 }, { 269, 10, -3 }, { 7599, 10, -4 }, { 6765, 10, -4 }, { 6409, 10, -4 }, { 17734, 10, -4 }, { -93, 10, -4 }, { 19759, 10, -4 }, { 2728, 10, -4 }, { 9157, 10, -4 }, { 15995, 10, -4 }, { 9655, 10, -4 }, { -19859, 10, -4 }, { -16347, 10, -4 }, { -11689, 10, -4 }, { -23813, 10, -4 }, { -5095, 10, -4 }, { -1254, 10, -3 }, { -3562, 10, -4 }, { 12019, 10, -4 }, { -497, 10, -4 }, { -16163, 10, -4 }, { 12342, 10, -4 }, { 6722, 10, -4 }, { -29624, 10, -4 }, { -32031, 10, -4 }, { 3804, 10, -4 }, { -14424, 10, -4 }, { -3251, 10, -4 }, { 3354, 10, -4 }, { 2214, 10, -4 }, { 9711, 10, -4 }, { -35864, 10, -4 }, { 23921, 10, -4 }, { -8049, 10, -4 }, { 27534, 10, -4 }, { -2975, 10, -4 }, { 12107, 10, -4 }, { 16351, 10, -4 }, { -1034, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03967CB400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 984941, 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 { 61076, 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 { "10006869 2 18131637760085322193", "10074138 170 17184448933819672106", "10290309 65 18120920961883330052", "10411042 1 18267868289948413294", "1100329 8 17906447732144609564", "11297750 10 18115020810499484517", "11578080 2 17822570495598090141", "12107183 9 18126298450121328729", "12293681 160 17110130756433306557", "12422481 6 18201438021684305755", "12788726 201 17972607584677323986", "12988421 55 17909245220707412952", "13140716 1 18123185972799353904", "13383668 251 18339630247937940474", "13540713 4 18114727271022904101", "13785724 45 18200325307802055622", "14363568 33 18411418415025416376", "14444916 359 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fvec { { 64159, 10, -2 }, { 1164, 10, -2 }, { 636, 10, -2 }, { 166, 10, -2 }, { 1213, 10, -2 }, { 577, 10, -2 }, { 57, 10, -2 }, { -747, 10, -2 }, { -507, 10, -2 }, { -1308, 10, -2 }, { -162, 10, -2 }, { 186, 10, -2 }, { 23, 10, -2 }, { 158, 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 { 1408169, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3486, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 15, 8, 13, 12, 11, 3, 7, 5, 9, 4, 2, 10, 6, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.22", "11 0.27", "12 -0.16", "13 -0.33", "14 0.45", "15 -0.1", "16 0.63", "18 -0.2", "19 -0.2", "2 -0.68", "20 -0.15", "21 0.41", "22 0.28", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.14", "27 -0.15", "28 0.08", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.16", "32 0.16", "33 0.28", "4 -0.51", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "5 -0.81", "50 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 0.05", "60 0.15", "7 -0.62", "8 0.16", "9 0.22" } }, { 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 { 78, 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 5 cation", "1 6 cation", "1 7 acceptor", "4 4 8 9 10 rings", "5 6 12 13 17 20 rings", "6 17 20 23 25 27 28 rings", "6 5 8 11 12 13 14 rings", "6 7 26 29 30 31 32 rings" } } }, count { heavy-atom 33, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }