PC-Compounds ::= { { id { id cid 70695054 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32 }, aid2 { 9, 22, 7, 11, 36, 9, 13, 39, 22, 24, 49, 31, 32, 8, 9, 33, 10, 34, 35, 14, 15, 12, 37, 38, 18, 19, 16, 22, 20, 40, 21, 41, 17, 42, 24, 25, 26, 43, 27, 44, 23, 45, 23, 46, 47, 48, 29, 30, 28, 50, 28, 51, 52, 31, 53, 32, 54, 55, 56 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 7, above 3, top 8, bottom 9, below 33, 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 }, conformers { { x { { 2713, 10, -4 }, { -138, 10, -3 }, { 30791, 10, -4 }, { 1896, 10, -4 }, { -21873, 10, -4 }, { -63055, 10, -4 }, { 19724, 10, -4 }, { 18059, 10, -4 }, { 7208, 10, -4 }, { 6864, 10, -4 }, { 35575, 10, -4 }, { 46974, 10, -4 }, { -9268, 10, -4 }, { -6067, 10, -4 }, { 946, 10, -3 }, { -19217, 10, -4 }, { -31093, 10, -4 }, { 44391, 10, -4 }, { 6012, 10, -3 }, { -16403, 10, -4 }, { -873, 10, -4 }, { -10294, 10, -4 }, { -13805, 10, -4 }, { -31885, 10, -4 }, { -42137, 10, -4 }, { 54955, 10, -4 }, { 70684, 10, -4 }, { 68101, 10, -4 }, { -3958, 10, -3 }, { -55141, 10, -4 }, { -50289, 10, -4 }, { -65155, 10, -4 }, { 21714, 10, -4 }, { 27404, 10, -4 }, { 16192, 10, -4 }, { 3847, 10, -3 }, { 27576, 10, -4 }, { 38908, 10, -4 }, { 7692, 10, -4 }, { -8246, 10, -4 }, { 19489, 10, -4 }, { -19214, 10, -4 }, { 34192, 10, -4 }, { 62263, 10, -4 }, { -26468, 10, -4 }, { 1146, 10, -4 }, { -21851, 10, -4 }, { -40059, 10, -4 }, { -23099, 10, -4 }, { 52944, 10, -4 }, { 8092, 10, -3 }, { 76327, 10, -4 }, { -29624, 10, -4 }, { -57861, 10, -4 }, { -48821, 10, -4 }, { -75477, 10, -4 } }, y { { -51, 10, -3 }, { 12255, 10, -4 }, { -5446, 10, -4 }, { -2337, 10, -4 }, { 20207, 10, -4 }, { 17364, 10, -4 }, { -13575, 10, -4 }, { -26119, 10, -4 }, { -485, 10, -3 }, { -35096, 10, -4 }, { 3685, 10, -4 }, { 1219, 10, -3 }, { 5197, 10, -4 }, { -33294, 10, -4 }, { -45188, 10, -4 }, { 6016, 10, -4 }, { 14076, 10, -4 }, { 24486, 10, -4 }, { 7771, 10, -4 }, { -41586, 10, -4 }, { -53479, 10, -4 }, { 12762, 10, -4 }, { -51678, 10, -4 }, { 20841, 10, -4 }, { 15214, 10, -4 }, { 32364, 10, -4 }, { 15648, 10, -4 }, { 27945, 10, -4 }, { 14138, 10, -4 }, { 17364, 10, -4 }, { 15276, 10, -4 }, { 18357, 10, -4 }, { -16861, 10, -4 }, { -31895, 10, -4 }, { -23367, 10, -4 }, { -11573, 10, -4 }, { 10372, 10, -4 }, { -185, 10, -3 }, { -4252, 10, -4 }, { -25545, 10, -4 }, { -46674, 10, -4 }, { 6, 10, -3 }, { 28033, 10, -4 }, { -1797, 10, -4 }, { -40192, 10, -4 }, { -61333, 10, -4 }, { -58134, 10, -4 }, { 2735, 10, -3 }, { 25592, 10, -4 }, { 41936, 10, -4 }, { 12206, 10, -4 }, { 34077, 10, -4 }, { 12652, 10, -4 }, { 1802, 10, -3 }, { 14557, 10, -4 }, { 19963, 10, -4 } }, z { { 12361, 10, -4 }, { -34261, 10, -4 }, { 6203, 10, -4 }, { -10827, 10, -4 }, { -2736, 10, -3 }, { 2175, 10, -3 }, { 1136, 10, -4 }, { 9837, 10, -4 }, { 1761, 10, -4 }, { 5115, 10, -4 }, { -4053, 10, -4 }, { 886, 10, -4 }, { -12946, 10, -4 }, { 10024, 10, -4 }, { -4157, 10, -4 }, { -3986, 10, -4 }, { -6392, 10, -4 }, { 6943, 10, -4 }, { -598, 10, -4 }, { 5663, 10, -4 }, { -852, 10, -3 }, { -25816, 10, -4 }, { -3609, 10, -4 }, { -17986, 10, -4 }, { 3333, 10, -4 }, { 11518, 10, -4 }, { 3976, 10, -4 }, { 10034, 10, -4 }, { 16959, 10, -4 }, { -1094, 10, -4 }, { 25677, 10, -4 }, { 8431, 10, -4 }, { -9148, 10, -4 }, { 9954, 10, -4 }, { 20312, 10, -4 }, { 8965, 10, -4 }, { -7472, 10, -4 }, { -12934, 10, -4 }, { -1896, 10, -3 }, { 17319, 10, -4 }, { -8071, 10, -4 }, { 5069, 10, -4 }, { 8174, 10, -4 }, { -5284, 10, -4 }, { 9497, 10, -4 }, { -15744, 10, -4 }, { -7005, 10, -4 }, { -20833, 10, -4 }, { -35887, 10, -4 }, { 16239, 10, -4 }, { 2825, 10, -4 }, { 13596, 10, -4 }, { 20996, 10, -4 }, { -11572, 10, -4 }, { 36404, 10, -4 }, { 5498, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0436B88E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 958704, 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 { 55822, 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 { "10074138 170 17749954504293134698", "10165383 225 18334583425801055708", "10985338 15 18410867555347164942", "11115154 58 17550649450859275919", "11331351 85 17619628420274912238", "12166972 35 11819285463651626753", "12422481 6 17821739350522057992", "13383665 225 17899711330388318812", "14068700 686 18043245743594972285", "14150022 121 17834670879298184152", "14294032 229 18188494691630897116", "14363568 33 17977665308073656334", "14705955 166 17477463766469901016", "15183329 4 12679184885973040005", "15219462 58 17907615482587292489", "15324884 4 17460875086211163927", "15338160 23 18048600610298834848", "16114785 44 18199748222626369303", "17913733 40 18336266760290283040", "19319366 153 18130221553988846496", "1979834 28 18042142980855787541", "21304303 172 18048879890020042079", "21772528 278 18343586269336635580", "255183 313 18259982708264315620", "27425 322 18202285800989359172", "283562 15 17901650890000297514", "376196 1 16305932657768178068", "38570 142 18060424607798491240", "50009960 94 16155704456252503673", "508180 173 16200434701988314544", "59755656 520 18413670219128898088", "6523845 18 18263373516557321398", "6698420 124 18343869922684607432", "7399639 24 17968938561555895061", "9658208 31 18337685186847226126" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62688, 10, -2 }, { 1469, 10, -2 }, { 659, 10, -2 }, { 221, 10, -2 }, { 1079, 10, -2 }, { 1359, 10, -2 }, { 129, 10, -2 }, { -2287, 10, -2 }, { -829, 10, -2 }, { -44, 10, -2 }, { -32, 10, -2 }, { -291, 10, -2 }, { -187, 10, -2 }, { 38, 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 { 1361714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3379, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 71, 187, 179, 125, 55, 38, 139, 36, 175, 66, 82, 88, 96, 152, 98, 181, 174, 21, 178, 8, 184, 135, 44, 53, 61, 206, 116, 129, 163, 56, 86, 150, 168, 144, 182, 75, 154, 151, 203, 93, 156, 31, 100, 137, 177, 128, 84, 101, 188, 170, 32, 59, 159, 193, 194, 50, 14, 185, 160, 162, 186, 85, 134, 37, 132, 47, 41, 3, 196, 91, 25, 158, 127, 157, 35, 202, 54, 34, 143, 67, 111, 140, 190, 92, 108, 189, 57, 103, 33, 122, 81, 176, 73, 191, 102, 124, 142, 169, 68, 106, 74, 197, 117, 18, 109, 4, 95, 138, 62, 97, 49, 207, 52, 64, 58, 145, 201, 13, 126, 172, 165, 24, 121, 167, 166, 161, 115, 198, 133, 29, 46, 90, 5, 130, 183, 195, 192, 146, 136, 9, 63, 79, 94, 20, 42, 51, 149, 118, 7, 104, 89, 2, 205, 131, 69, 12, 26, 72, 164, 40, 153, 6, 77, 204, 45, 147, 78, 171, 114, 43, 123, 17, 141, 10, 70, 105, 107, 15, 22, 65, 11, 120, 173, 48, 87, 112, 30, 113, 28, 200, 99, 148, 39, 27, 83, 60, 19, 180, 16, 199, 119, 80, 155, 23, 110, 76 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "51", "1 -0.57", "10 -0.14", "11 0.41", "12 -0.14", "13 0.12", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.03", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.62", "23 -0.15", "24 -0.04", "25 0.03", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.9", "30 -0.15", "31 0.16", "32 0.16", "36 0.36", "39 0.37", "4 -0.54", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.37", "5 -0.54", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.62", "7 0.33", "8 0.14", "9 0.57" } }, { 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 { 9, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 10 14 15 20 21 23 rings", "6 12 18 19 26 27 28 rings", "6 5 13 16 17 22 24 rings", "6 6 25 29 30 31 32 rings" } } }, count { heavy-atom 32, 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 10 } } }