PC-Compounds ::= { { id { id cid 40943178 }, 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 }, element { s, o, o, o, o, o, n, 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, 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, 1, 1, 1, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 19, 21, 21, 23, 23, 24, 24, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35 }, aid2 { 2, 3, 7, 23, 17, 20, 22, 12, 13, 14, 15, 17, 18, 20, 22, 16, 22, 49, 25, 26, 51, 14, 36, 37, 15, 38, 39, 40, 41, 42, 43, 19, 20, 44, 18, 45, 46, 21, 47, 48, 24, 25, 27, 28, 26, 29, 50, 30, 32, 52, 33, 53, 31, 54, 34, 55, 34, 56, 35, 57, 35, 58, 59, 60 }, order { double, double, single, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 10, top 20, bottom 19, below 44, parity counterclockwise, 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 }, conformers { { x { { 57756, 10, -4 }, { 62691, 10, -4 }, { 66516, 10, -4 }, { -3515, 10, -4 }, { -20706, 10, -4 }, { -2068, 10, -3 }, { 43939, 10, -4 }, { 17725, 10, -4 }, { -16479, 10, -4 }, { -37538, 10, -4 }, { -62498, 10, -4 }, { 36705, 10, -4 }, { 34504, 10, -4 }, { 26713, 10, -4 }, { 24552, 10, -4 }, { -38881, 10, -4 }, { 3807, 10, -4 }, { -2387, 10, -4 }, { -44153, 10, -4 }, { -24443, 10, -4 }, { -49379, 10, -4 }, { -24391, 10, -4 }, { 50303, 10, -4 }, { -42771, 10, -4 }, { -6148, 10, -3 }, { -51215, 10, -4 }, { 49199, 10, -4 }, { 45488, 10, -4 }, { -3038, 10, -3 }, { -47872, 10, -4 }, { -26903, 10, -4 }, { 43277, 10, -4 }, { 39566, 10, -4 }, { -3553, 10, -3 }, { 3846, 10, -3 }, { 31231, 10, -4 }, { 43775, 10, -4 }, { 39961, 10, -4 }, { 29075, 10, -4 }, { 31965, 10, -4 }, { 21245, 10, -4 }, { 17352, 10, -4 }, { 29728, 10, -4 }, { -45, 10, -1 }, { 382, 10, -4 }, { 664, 10, -4 }, { -5242, 10, -3 }, { -3647, 10, -3 }, { -45354, 10, -4 }, { -69459, 10, -4 }, { -70385, 10, -4 }, { 52859, 10, -4 }, { 46209, 10, -4 }, { -23528, 10, -4 }, { -54581, 10, -4 }, { -17358, 10, -4 }, { 42408, 10, -4 }, { 35805, 10, -4 }, { -32628, 10, -4 }, { 33844, 10, -4 } }, y { { -935, 10, -4 }, { 1354, 10, -4 }, { -577, 10, -3 }, { -20677, 10, -4 }, { -3017, 10, -4 }, { -48085, 10, -4 }, { -11037, 10, -4 }, { -2208, 10, -3 }, { -25636, 10, -4 }, { -31995, 10, -4 }, { 19453, 10, -4 }, { -12988, 10, -4 }, { -8105, 10, -4 }, { -24429, 10, -4 }, { -19573, 10, -4 }, { -17914, 10, -4 }, { -227, 10, -2 }, { -26043, 10, -4 }, { -10209, 10, -4 }, { -14286, 10, -4 }, { 3396, 10, -4 }, { -3655, 10, -3 }, { 14036, 10, -4 }, { 15861, 10, -4 }, { 5931, 10, -4 }, { 25769, 10, -4 }, { 16548, 10, -4 }, { 23338, 10, -4 }, { 19676, 10, -4 }, { 39357, 10, -4 }, { 33231, 10, -4 }, { 28362, 10, -4 }, { 35152, 10, -4 }, { 42903, 10, -4 }, { 37663, 10, -4 }, { -39, 10, -2 }, { -1545, 10, -3 }, { -7087, 10, -4 }, { 1193, 10, -4 }, { -33845, 10, -4 }, { -25698, 10, -4 }, { -17341, 10, -4 }, { -28843, 10, -4 }, { -16852, 10, -4 }, { -18487, 10, -4 }, { -36068, 10, -4 }, { -15751, 10, -4 }, { -9202, 10, -4 }, { -38086, 10, -4 }, { -659, 10, -4 }, { 2413, 10, -3 }, { 9444, 10, -4 }, { 2158, 10, -3 }, { 12281, 10, -4 }, { 46894, 10, -4 }, { 36232, 10, -4 }, { 30315, 10, -4 }, { 42391, 10, -4 }, { 53375, 10, -4 }, { 46859, 10, -4 } }, z { { -3702, 10, -4 }, { -17109, 10, -4 }, { 675, 10, -3 }, { -13641, 10, -4 }, { 11395, 10, -4 }, { 1973, 10, -4 }, { -4486, 10, -4 }, { -435, 10, -3 }, { 7271, 10, -4 }, { 2514, 10, -4 }, { 5167, 10, -4 }, { 8443, 10, -4 }, { -15694, 10, -4 }, { 701, 10, -3 }, { -17051, 10, -4 }, { 5269, 10, -4 }, { -3921, 10, -4 }, { 9412, 10, -4 }, { -6657, 10, -4 }, { 8408, 10, -4 }, { -2756, 10, -4 }, { 3713, 10, -4 }, { 1946, 10, -4 }, { -4616, 10, -4 }, { 3281, 10, -4 }, { 439, 10, -4 }, { 15623, 10, -4 }, { -7263, 10, -4 }, { -10133, 10, -4 }, { 252, 10, -4 }, { -10387, 10, -4 }, { 20089, 10, -4 }, { -2799, 10, -4 }, { -5269, 10, -4 }, { 10879, 10, -4 }, { 1114, 10, -3 }, { 16426, 10, -4 }, { -25123, 10, -4 }, { -13702, 10, -4 }, { 4998, 10, -4 }, { 16369, 10, -4 }, { -24986, 10, -4 }, { -19799, 10, -4 }, { 14284, 10, -4 }, { 16816, 10, -4 }, { 12538, 10, -4 }, { -1131, 10, -3 }, { -14427, 10, -4 }, { 303, 10, -4 }, { 641, 10, -3 }, { 9416, 10, -4 }, { 2298, 10, -3 }, { -17958, 10, -4 }, { -14176, 10, -4 }, { 4234, 10, -4 }, { -14629, 10, -4 }, { 30738, 10, -4 }, { -9968, 10, -4 }, { -5568, 10, -4 }, { 14355, 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 "0270BE4A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 61999, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 66084, 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 { "10439779 11 18337103454912077088", "10763959 59 18342742914612774894", "10864689 126 17977105656370126052", "11621639 148 18193846075502288979", "12107183 9 18043802088157932082", "12925494 130 18410851062372268881", "13561361 72 18335132133337377724", "14251764 38 18410573985183502588", "14739800 52 18262228933158210251", "14790565 3 18265616468843839009", "15001296 14 18263074569332598544", "15320291 9 18268983348888926144", "15320467 1 18409166575977478405", "15419008 145 18191850410062557168", "15968369 153 18056468684962024141", "15975801 100 17386842821220143956", "16067690 210 17896588681855696705", "16112460 7 18127138476356655041", "16708801 149 18340475716550484809", "18393751 57 18334863784508542315", "21859007 373 18342450474732049288", "22122407 14 18335706052679010202", "23516275 100 17907284808476141825", "2838139 119 18341607118362998854", "325973 47 18339360872090253024", "3298306 158 18272082855055530568", "3552219 110 17701550722001994019", "373842 8 18191306176954099709", "4144715 1 18335990882516380370", "437795 96 18411979199714395241", "44249763 50 18059563711294375646", "508180 173 18050302379230704450", "508706 21 18410572928721566612", "550186 72 17907293604769039527", "6086070 43 18343589517160333006", "6176135 31 18408882957859761345", "653340 110 18337107985633225276", "6700243 42 17766039272834357535", "7808743 9 18336263449382447547" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66988, 10, -2 }, { 1682, 10, -2 }, { 633, 10, -2 }, { 139, 10, -2 }, { 499, 10, -2 }, { 126, 10, -2 }, { -5, 10, -2 }, { 1141, 10, -2 }, { 45, 10, -2 }, { -423, 10, -2 }, { 59, 10, -2 }, { 169, 10, -2 }, { 2, 10, -1 }, { 237, 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 { 1448245, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3682, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 103, 88, 20, 172, 50, 116, 123, 161, 170, 152, 15, 107, 181, 176, 29, 22, 142, 189, 82, 8, 112, 174, 130, 10, 64, 84, 78, 52, 188, 91, 114, 72, 156, 106, 144, 28, 122, 9, 160, 135, 98, 37, 119, 175, 38, 126, 46, 125, 111, 49, 109, 62, 90, 3, 162, 117, 110, 54, 26, 17, 47, 63, 149, 70, 129, 147, 83, 35, 95, 153, 93, 11, 32, 164, 53, 44, 138, 163, 74, 120, 13, 143, 43, 41, 184, 157, 55, 150, 92, 61, 115, 12, 79, 18, 99, 77, 141, 187, 86, 159, 36, 146, 16, 171, 23, 169, 124, 27, 59, 154, 42, 94, 168, 81, 2, 96, 182, 166, 6, 75, 57, 87, 56, 167, 80, 180, 104, 65, 148, 51, 105, 179, 31, 177, 128, 40, 85, 155, 178, 108, 21, 100, 121, 30, 68, 185, 133, 19, 66, 186, 76, 127, 89, 132, 145, 34, 118, 140, 151, 7, 136, 113, 60, 183, 131, 97, 101, 24, 165, 48, 102, 58, 25, 4, 158, 173, 33, 137, 71, 5, 73, 14, 45, 134, 69, 139, 67 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 1.45", "10 -0.73", "11 0.03", "12 0.36", "13 0.36", "14 0.3", "15 0.3", "16 0.36", "17 0.57", "18 0.36", "19 0.18", "2 -0.65", "20 0.57", "21 -0.18", "22 0.69", "23 -0.01", "25 -0.3", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "4 -0.57", "49 0.37", "5 -0.57", "50 0.15", "51 0.27", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "7 -0.85", "8 -0.66", "9 -0.42" } }, { 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 { 88, 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 { "13", "1 10 donor", "1 11 cation", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 11 21 24 25 26 rings", "5 9 10 16 20 22 rings", "6 23 27 28 32 33 35 rings", "6 24 26 29 30 31 34 rings", "6 7 8 12 13 14 15 rings" } } }, count { heavy-atom 35, 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 4 } } }