PC-Compounds ::= { { id { id cid 53206954 }, 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 }, element { s, o, 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, 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, 1, 1, 1, 2, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 38, 38, 38 }, aid2 { 3, 4, 18, 22, 19, 25, 9, 11, 14, 16, 19, 55, 17, 23, 25, 10, 15, 39, 12, 40, 41, 13, 42, 43, 13, 44, 45, 46, 47, 16, 48, 49, 50, 51, 52, 53, 54, 18, 21, 26, 20, 21, 27, 56, 24, 29, 28, 57, 58, 25, 30, 27, 59, 60, 33, 34, 31, 61, 32, 62, 32, 63, 64, 35, 65, 36, 66, 37, 38, 37, 67, 68, 69, 70, 71 }, order { double, double, single, single, 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, double, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single, double, single, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 6, top 10, bottom 15, below 39, 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, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71 }, conformers { { x { { 39977, 10, -4 }, { -21717, 10, -4 }, { 41354, 10, -4 }, { 42965, 10, -4 }, { 44581, 10, -4 }, { -60501, 10, -4 }, { -23355, 10, -4 }, { 25331, 10, -4 }, { -69622, 10, -4 }, { -83686, 10, -4 }, { -65104, 10, -4 }, { -89064, 10, -4 }, { -79001, 10, -4 }, { -46678, 10, -4 }, { -70245, 10, -4 }, { -37106, 10, -4 }, { 1827, 10, -3 }, { 23555, 10, -4 }, { -16463, 10, -4 }, { -2727, 10, -4 }, { 4875, 10, -4 }, { 49668, 10, -4 }, { 17293, 10, -4 }, { 47512, 10, -4 }, { 38983, 10, -4 }, { 15948, 10, -4 }, { 2823, 10, -4 }, { 11093, 10, -4 }, { 58818, 10, -4 }, { 54799, 10, -4 }, { 65949, 10, -4 }, { 63922, 10, -4 }, { -2777, 10, -4 }, { 19204, 10, -4 }, { -8535, 10, -4 }, { 13447, 10, -4 }, { -423, 10, -4 }, { -23363, 10, -4 }, { -661, 10, -2 }, { -90684, 10, -4 }, { -83274, 10, -4 }, { -65242, 10, -4 }, { -58405, 10, -4 }, { -91153, 10, -4 }, { -98564, 10, -4 }, { -82469, 10, -4 }, { -78424, 10, -4 }, { -44313, 10, -4 }, { -44944, 10, -4 }, { -60471, 10, -4 }, { -73594, 10, -4 }, { -77209, 10, -4 }, { -3814, 10, -3 }, { -38864, 10, -4 }, { -1898, 10, -3 }, { 57, 10, -3 }, { 23508, 10, -4 }, { 9979, 10, -4 }, { 19986, 10, -4 }, { -2911, 10, -4 }, { 60512, 10, -4 }, { 53498, 10, -4 }, { 7307, 10, -3 }, { 69503, 10, -4 }, { -9124, 10, -4 }, { 30026, 10, -4 }, { 19766, 10, -4 }, { -4788, 10, -4 }, { -26657, 10, -4 }, { -28366, 10, -4 }, { -26663, 10, -4 } }, y { { 3363, 10, -4 }, { 27929, 10, -4 }, { -1105, 10, -3 }, { 10432, 10, -4 }, { -13363, 10, -4 }, { 6158, 10, -4 }, { 8781, 10, -4 }, { -5483, 10, -4 }, { -4529, 10, -4 }, { -213, 10, -3 }, { 19631, 10, -4 }, { 11773, 10, -4 }, { 22444, 10, -4 }, { 4056, 10, -4 }, { -6617, 10, -4 }, { 10662, 10, -4 }, { 2999, 10, -4 }, { 7588, 10, -4 }, { 1765, 10, -3 }, { 14233, 10, -4 }, { 641, 10, -3 }, { 10498, 10, -4 }, { -15602, 10, -4 }, { 6502, 10, -4 }, { -493, 10, -3 }, { 15394, 10, -4 }, { 18733, 10, -4 }, { -25404, 10, -4 }, { 20596, 10, -4 }, { 12697, 10, -4 }, { 26748, 10, -4 }, { 22834, 10, -4 }, { -26784, 10, -4 }, { -33126, 10, -4 }, { -35888, 10, -4 }, { -42228, 10, -4 }, { -43611, 10, -4 }, { -37365, 10, -4 }, { -13977, 10, -4 }, { -9738, 10, -4 }, { -3287, 10, -4 }, { 21034, 10, -4 }, { 27293, 10, -4 }, { 12587, 10, -4 }, { 13406, 10, -4 }, { 32281, 10, -4 }, { 22849, 10, -4 }, { -667, 10, -3 }, { 7637, 10, -4 }, { -9465, 10, -4 }, { 2329, 10, -4 }, { -14716, 10, -4 }, { 6231, 10, -4 }, { 21418, 10, -4 }, { 131, 10, -4 }, { 3698, 10, -4 }, { -21407, 10, -4 }, { -10764, 10, -4 }, { 18929, 10, -4 }, { 24758, 10, -4 }, { 23893, 10, -4 }, { 9689, 10, -4 }, { 34622, 10, -4 }, { 27614, 10, -4 }, { -2087, 10, -3 }, { -32258, 10, -4 }, { -4826, 10, -3 }, { -50753, 10, -4 }, { -40236, 10, -4 }, { -27929, 10, -4 }, { -45014, 10, -4 } }, z { { -16238, 10, -4 }, { -6375, 10, -4 }, { -15557, 10, -4 }, { -28545, 10, -4 }, { 20549, 10, -4 }, { 5029, 10, -4 }, { 6602, 10, -4 }, { 10056, 10, -4 }, { 518, 10, -4 }, { 6337, 10, -4 }, { 1485, 10, -4 }, { 308, 10, -3 }, { 7198, 10, -4 }, { 824, 10, -4 }, { -14693, 10, -4 }, { 10636, 10, -4 }, { 835, 10, -4 }, { -11337, 10, -4 }, { -1749, 10, -4 }, { -51, 10, -2 }, { 3636, 10, -4 }, { -3501, 10, -4 }, { 17031, 10, -4 }, { 9651, 10, -4 }, { 13466, 10, -4 }, { -20162, 10, -4 }, { -16995, 10, -4 }, { 7496, 10, -4 }, { -6547, 10, -4 }, { 19902, 10, -4 }, { 3732, 10, -4 }, { 16946, 10, -4 }, { 6946, 10, -4 }, { -819, 10, -4 }, { -1916, 10, -4 }, { -9685, 10, -4 }, { -10231, 10, -4 }, { -2504, 10, -4 }, { 4879, 10, -4 }, { 268, 10, -3 }, { 17252, 10, -4 }, { -9395, 10, -4 }, { 5523, 10, -4 }, { -7649, 10, -4 }, { 8292, 10, -4 }, { 3836, 10, -4 }, { 18152, 10, -4 }, { 741, 10, -4 }, { -9408, 10, -4 }, { -18722, 10, -4 }, { -20023, 10, -4 }, { -17138, 10, -4 }, { 20606, 10, -4 }, { 11553, 10, -4 }, { 957, 10, -3 }, { 13216, 10, -4 }, { 23961, 10, -4 }, { 23591, 10, -4 }, { -29602, 10, -4 }, { -23988, 10, -4 }, { -1675, 10, -3 }, { 30273, 10, -4 }, { 1437, 10, -4 }, { 24944, 10, -4 }, { 13496, 10, -4 }, { -419, 10, -4 }, { -16138, 10, -4 }, { -17162, 10, -4 }, { -12547, 10, -4 }, { -75, 10, -4 }, { 4594, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032BDFAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1022225, 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 { 55856, 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 { "10165383 225 18335980948546993368", "10258939 38 17531518781447917369", "10939801 23 18334293205859681665", "11135926 11 18409162221792503767", "11136131 41 18261668186644857363", "11578080 2 17773057426205960804", "11719270 70 18408608041729738231", "12422481 6 18187361017670017338", "12539765 74 17988929980524523949", "12597179 24 18131634521753353230", "12608794 3 16951958673553432820", "12788726 201 17901393608731847684", "1361 2 18336272249965342963", "13692114 37 18412545405596113054", "14040221 8 12175354548903892283", "14068700 686 18337387115700892709", "14294032 229 18260819419127606044", "14394314 77 18412261740734668705", "14840074 17 18259981582861584301", "15119646 104 17968098590955501641", "15131766 46 14708923075806666254", "15150948 74 18408318896527155669", "15183329 4 17095250207230026653", "15297060 5 18272368715172861987", "16992610 120 18337118964551225196", "18365409 1 18269835492185837279", "20554085 129 18343300383444147880", "21792965 169 10663548187687309328", "22149856 69 18338245851999846233", "22956985 138 17535457129103727754", "27425 322 18059851809548396092", "4340502 62 18412822482562839572", "513532 50 17917434177078643159", "6036956 94 16745662984512407036" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74745, 10, -2 }, { 2065, 10, -2 }, { 459, 10, -2 }, { 183, 10, -2 }, { 4202, 10, -2 }, { 634, 10, -2 }, { -42, 10, -2 }, { -1735, 10, -2 }, { 465, 10, -2 }, { -94, 10, -2 }, { -69, 10, -2 }, { -283, 10, -2 }, { -35, 10, -2 }, { -57, 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 { 1607587, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 411, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 27, 36, 115, 59, 107, 119, 124, 13, 72, 102, 19, 66, 117, 103, 74, 65, 111, 82, 67, 30, 97, 71, 42, 123, 48, 11, 113, 44, 50, 112, 108, 93, 29, 118, 41, 75, 122, 96, 14, 23, 79, 87, 99, 109, 55, 121, 94, 62, 28, 84, 54, 31, 6, 106, 101, 73, 76, 49, 110, 39, 20, 8, 78, 88, 92, 40, 114, 81, 90, 105, 91, 5, 125, 61, 80, 69, 7, 98, 95, 52, 85, 16, 4, 86, 33, 22, 64, 89, 47, 9, 104, 60, 43, 18, 38, 63, 70, 32, 24, 51, 25, 21, 120, 34, 17, 83, 100, 58, 77, 26, 10, 45, 116, 57, 15, 126, 35, 2, 46, 12, 56, 53, 37, 68, 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 { "46", "1 1.32", "11 0.27", "14 0.27", "16 0.3", "17 0.12", "18 -0.01", "19 0.54", "2 -0.57", "20 0.09", "21 -0.15", "22 -0.01", "23 0.44", "24 0.09", "25 0.54", "26 -0.15", "27 -0.15", "28 -0.14", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.14", "36 -0.15", "37 -0.15", "38 0.14", "4 -0.65", "5 -0.57", "55 0.37", "56 0.15", "59 0.15", "6 -0.81", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "7 -0.73", "8 -0.48", "9 0.27" } }, { 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 { 84, 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 { "11", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 cation", "1 7 donor", "6 17 18 20 21 26 27 rings", "6 22 24 29 30 31 32 rings", "6 28 33 34 35 36 37 rings", "6 6 9 10 11 12 13 rings", "7 1 8 17 18 22 24 25 rings" } } }, count { heavy-atom 38, 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 2 } } }