PC-Compounds ::= { { id { id cid 60184699 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, element { f, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 35, 36, 36, 37, 37, 38, 38, 39, 39 }, aid2 { 40, 9, 17, 15, 22, 74, 10, 12, 15, 11, 24, 25, 14, 21, 26, 9, 10, 13, 41, 11, 42, 43, 44, 45, 46, 22, 23, 47, 48, 49, 50, 15, 16, 18, 19, 20, 51, 52, 20, 27, 21, 28, 29, 30, 53, 54, 55, 56, 57, 31, 58, 59, 60, 61, 62, 63, 64, 65, 33, 67, 32, 66, 35, 68, 34, 69, 36, 37, 34, 70, 35, 71, 72, 73, 38, 75, 39, 76, 40, 77, 40, 78 }, order { single, single, single, 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, double, single, single, single, single, single, single, double, 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, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 10, bottom 13, below 41, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 2, top 11, bottom 8, below 42, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 23, bottom 22, below 47, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78 }, conformers { { x { { 79722, 10, -4 }, { -3735, 10, -4 }, { -37804, 10, -4 }, { -2803, 10, -3 }, { -17024, 10, -4 }, { 32541, 10, -4 }, { -21306, 10, -4 }, { 7413, 10, -4 }, { 9094, 10, -4 }, { -3088, 10, -4 }, { 18748, 10, -4 }, { -20258, 10, -4 }, { 20717, 10, -4 }, { -24401, 10, -4 }, { -27057, 10, -4 }, { -25321, 10, -4 }, { -4693, 10, -4 }, { -28681, 10, -4 }, { -22331, 10, -4 }, { -19099, 10, -4 }, { -1982, 10, -3 }, { -31733, 10, -4 }, { -23675, 10, -4 }, { 36299, 10, -4 }, { 41616, 10, -4 }, { -20945, 10, -4 }, { -41892, 10, -4 }, { -21509, 10, -4 }, { -23151, 10, -4 }, { -16529, 10, -4 }, { 47901, 10, -4 }, { -18211, 10, -4 }, { -45677, 10, -4 }, { -15762, 10, -4 }, { -36328, 10, -4 }, { 60963, 10, -4 }, { 4559, 10, -3 }, { 71713, 10, -4 }, { 5634, 10, -3 }, { 69402, 10, -4 }, { 4179, 10, -4 }, { 12397, 10, -4 }, { -1809, 10, -4 }, { -1244, 10, -4 }, { 16769, 10, -4 }, { 16817, 10, -4 }, { -11427, 10, -4 }, { 27736, 10, -4 }, { 1915, 10, -3 }, { 25393, 10, -4 }, { -1059, 10, -4 }, { 1556, 10, -4 }, { -33685, 10, -4 }, { -41108, 10, -4 }, { -3367, 10, -3 }, { -16473, 10, -4 }, { -23453, 10, -4 }, { 38609, 10, -4 }, { 28075, 10, -4 }, { 5183, 10, -3 }, { 41752, 10, -4 }, { 38596, 10, -4 }, { -10511, 10, -4 }, { -2625, 10, -3 }, { -26026, 10, -4 }, { -23385, 10, -4 }, { -49364, 10, -4 }, { -1601, 10, -3 }, { -14572, 10, -4 }, { -17557, 10, -4 }, { -55928, 10, -4 }, { -1321, 10, -3 }, { -39277, 10, -4 }, { -35453, 10, -4 }, { 62934, 10, -4 }, { 35463, 10, -4 }, { 81883, 10, -4 }, { 54545, 10, -4 } }, y { { 16217, 10, -4 }, { -11594, 10, -4 }, { -15137, 10, -4 }, { -28977, 10, -4 }, { -19104, 10, -4 }, { -16732, 10, -4 }, { 11372, 10, -4 }, { -21355, 10, -4 }, { -1296, 10, -3 }, { -1516, 10, -3 }, { -19528, 10, -4 }, { -33218, 10, -4 }, { -22745, 10, -4 }, { 356, 10, -3 }, { -10694, 10, -4 }, { 12123, 10, -4 }, { -246, 10, -4 }, { 7617, 10, -4 }, { 25351, 10, -4 }, { 1666, 10, -4 }, { 24546, 10, -4 }, { -34805, 10, -4 }, { -39636, 10, -4 }, { -3121, 10, -4 }, { -26443, 10, -4 }, { 6724, 10, -4 }, { 9284, 10, -4 }, { 3795, 10, -3 }, { -2761, 10, -4 }, { 35714, 10, -4 }, { 2047, 10, -4 }, { 4921, 10, -3 }, { 492, 10, -3 }, { 48086, 10, -4 }, { -1133, 10, -4 }, { -42, 10, -4 }, { 8924, 10, -4 }, { 4745, 10, -4 }, { 13712, 10, -4 }, { 11623, 10, -4 }, { -31447, 10, -4 }, { -2958, 10, -4 }, { -434, 10, -3 }, { -18278, 10, -4 }, { -30337, 10, -4 }, { -16492, 10, -4 }, { -38175, 10, -4 }, { -29233, 10, -4 }, { -27457, 10, -4 }, { -13005, 10, -4 }, { 8794, 10, -4 }, { -1687, 10, -4 }, { -45445, 10, -4 }, { -30232, 10, -4 }, { -37158, 10, -4 }, { -36948, 10, -4 }, { -50549, 10, -4 }, { -2516, 10, -4 }, { 4015, 10, -4 }, { -25438, 10, -4 }, { -25672, 10, -4 }, { -3666, 10, -3 }, { 5739, 10, -4 }, { -2744, 10, -4 }, { 14061, 10, -4 }, { 38991, 10, -4 }, { 13909, 10, -4 }, { -7501, 10, -4 }, { 34933, 10, -4 }, { 58933, 10, -4 }, { 6201, 10, -4 }, { 56956, 10, -4 }, { -458, 10, -3 }, { -30364, 10, -4 }, { -5261, 10, -4 }, { 10608, 10, -4 }, { 3146, 10, -4 }, { 19061, 10, -4 } }, z { { -1434, 10, -3 }, { 1197, 10, -3 }, { -4629, 10, -4 }, { -38296, 10, -4 }, { -13963, 10, -4 }, { 11985, 10, -4 }, { -19028, 10, -4 }, { -7254, 10, -4 }, { 5717, 10, -4 }, { -16867, 10, -4 }, { 15616, 10, -4 }, { -15901, 10, -4 }, { -14788, 10, -4 }, { -8119, 10, -4 }, { -873, 10, -3 }, { 277, 10, -3 }, { 20559, 10, -4 }, { 16177, 10, -4 }, { -17, 10, -2 }, { 2464, 10, -3 }, { -1539, 10, -3 }, { -25852, 10, -4 }, { -2515, 10, -4 }, { 15914, 10, -4 }, { 18161, 10, -4 }, { -32773, 10, -4 }, { 2061, 10, -3 }, { 4592, 10, -4 }, { 3734, 10, -3 }, { -23153, 10, -4 }, { 783, 10, -3 }, { -3034, 10, -4 }, { 33294, 10, -4 }, { -16699, 10, -4 }, { 41633, 10, -4 }, { 12255, 10, -4 }, { -4084, 10, -4 }, { 477, 10, -3 }, { -11571, 10, -4 }, { -7144, 10, -4 }, { -4484, 10, -4 }, { 2679, 10, -4 }, { -16596, 10, -4 }, { -2722, 10, -3 }, { 15515, 10, -4 }, { 25973, 10, -4 }, { -2012, 10, -3 }, { -949, 10, -3 }, { -2456, 10, -3 }, { -16529, 10, -4 }, { 15526, 10, -4 }, { 29435, 10, -4 }, { -27595, 10, -4 }, { -22597, 10, -4 }, { 1155, 10, -4 }, { 5277, 10, -4 }, { -3539, 10, -4 }, { 26647, 10, -4 }, { 14583, 10, -4 }, { 14393, 10, -4 }, { 29093, 10, -4 }, { 15559, 10, -4 }, { -35841, 10, -4 }, { -33746, 10, -4 }, { -39096, 10, -4 }, { 15242, 10, -4 }, { 14196, 10, -4 }, { 44035, 10, -4 }, { -33795, 10, -4 }, { 1776, 10, -4 }, { 36643, 10, -4 }, { -22441, 10, -4 }, { 51502, 10, -4 }, { -4442, 10, -3 }, { 21581, 10, -4 }, { -765, 10, -3 }, { 8226, 10, -4 }, { -2085, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0396587B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1235978, 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 { 50837, 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 { "10462674 125 16226628405718855394", "107951 10 16271383906563518585", "11477941 20 18266165309772112772", "12156800 1 16697278816612615979", "13761468 95 18129390319526019120", "14840074 17 18339374023094886705", "14950920 106 17096647596166521416", "15513586 35 17843671408421442720", "20764821 26 18045221793918757380", "21641784 216 18269538598202531382", "21716022 299 17335053950713661311", "21927370 108 18193844962130091943", "22907989 373 18124847167217545367", "22956985 138 15799936689105268888", "27425 322 17318156226273655357", "376196 1 17324066049791320789", "469060 322 18336551611338031035", "497634 4 17988922314171073504", "50677037 204 18117278267360813228", "57527293 21 18266753393773969331", "59444896 2 17695371534992612987", "6608658 132 18335415812016855244", "86090 222 13859224956068341833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78336, 10, -2 }, { 1263, 10, -2 }, { 522, 10, -2 }, { 398, 10, -2 }, { 3502, 10, -2 }, { 348, 10, -2 }, { 135, 10, -2 }, { 435, 10, -2 }, { 272, 10, -2 }, { -494, 10, -2 }, { -425, 10, -2 }, { -595, 10, -2 }, { -157, 10, -2 }, { -23, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1694501, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 432, 10, 0 } } } } }, 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, 5, 20, 23, 11, 26, 24, 14, 4, 13, 17, 9, 2, 10, 21, 19, 22, 16, 7, 6, 12, 18, 25, 8, 27, 15, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "49", "1 -0.19", "10 0.3", "11 0.27", "12 0.3", "14 -0.24", "15 0.71", "16 -0.05", "17 0.42", "18 0.05", "2 -0.56", "20 -0.14", "21 -0.15", "22 0.28", "24 0.41", "25 0.27", "26 0.26", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.14", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "38 -0.15", "39 -0.15", "4 -0.68", "40 0.19", "5 -0.66", "6 -0.81", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 0.05", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "74 0.4", "75 0.15", "76 0.15", "77 0.15", "78 0.15", "9 0.28" } }, { 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 { 72, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 33 35 rings", "6 19 21 28 30 32 34 rings", "6 31 36 37 38 39 40 rings" } } }, count { heavy-atom 40, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }