PC-Compounds ::= { { id { id cid 60192302 }, 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 }, element { s, f, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 20, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 34, 34, 35, 35, 36, 36, 36, 37, 38, 38, 39 }, aid2 { 3, 4, 8, 24, 37, 21, 54, 22, 27, 36, 13, 14, 15, 18, 22, 17, 20, 47, 22, 30, 53, 13, 14, 15, 16, 40, 41, 42, 43, 44, 45, 17, 19, 18, 21, 46, 20, 23, 25, 48, 49, 26, 50, 28, 29, 27, 51, 27, 52, 31, 55, 32, 56, 34, 35, 33, 57, 33, 58, 59, 37, 60, 38, 61, 62, 63, 64, 39, 39, 65, 66 }, order { double, double, single, single, 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, double, single, single, single, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 18, above 9, top 21, bottom 17, below 46, 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 }, conformers { { x { { 17789, 10, -4 }, { -62607, 10, -4 }, { 6216, 10, -4 }, { 312, 10, -2 }, { -1159, 10, -3 }, { -3135, 10, -3 }, { 5751, 10, -3 }, { 1627, 10, -3 }, { -14747, 10, -4 }, { 11659, 10, -4 }, { -35953, 10, -4 }, { 6709, 10, -4 }, { 16691, 10, -4 }, { 4462, 10, -4 }, { -5387, 10, -4 }, { 12605, 10, -4 }, { 443, 10, -3 }, { -9856, 10, -4 }, { 25243, 10, -4 }, { 24364, 10, -4 }, { -11663, 10, -4 }, { -27755, 10, -4 }, { 37402, 10, -4 }, { 16479, 10, -4 }, { 3501, 10, -3 }, { 48121, 10, -4 }, { 46928, 10, -4 }, { 5137, 10, -4 }, { 26802, 10, -4 }, { -46404, 10, -4 }, { 4116, 10, -4 }, { 25782, 10, -4 }, { 14438, 10, -4 }, { -49427, 10, -4 }, { -53662, 10, -4 }, { 55662, 10, -4 }, { -5971, 10, -3 }, { -63944, 10, -4 }, { -66969, 10, -4 }, { 12956, 10, -4 }, { 26735, 10, -4 }, { 5741, 10, -4 }, { -4885, 10, -4 }, { -10288, 10, -4 }, { -2357, 10, -4 }, { -15407, 10, -4 }, { 8216, 10, -4 }, { -375, 10, -3 }, { -21318, 10, -4 }, { 38615, 10, -4 }, { 3344, 10, -3 }, { 5745, 10, -3 }, { -34231, 10, -4 }, { -12802, 10, -4 }, { -3058, 10, -4 }, { 35685, 10, -4 }, { -4718, 10, -4 }, { 33814, 10, -4 }, { 13641, 10, -4 }, { -43992, 10, -4 }, { -51406, 10, -4 }, { 65058, 10, -4 }, { 53775, 10, -4 }, { 47922, 10, -4 }, { -69595, 10, -4 }, { -74972, 10, -4 } }, y { { 35175, 10, -4 }, { 21043, 10, -4 }, { 39731, 10, -4 }, { 37942, 10, -4 }, { -49159, 10, -4 }, { 303, 10, -3 }, { -31427, 10, -4 }, { 18513, 10, -4 }, { -1271, 10, -3 }, { -32539, 10, -4 }, { -14921, 10, -4 }, { -953, 10, -4 }, { 7508, 10, -4 }, { 11817, 10, -4 }, { -5502, 10, -4 }, { -1285, 10, -3 }, { -23589, 10, -4 }, { -25429, 10, -4 }, { -15094, 10, -4 }, { -27639, 10, -4 }, { -3714, 10, -3 }, { -7352, 10, -4 }, { -8025, 10, -4 }, { 41673, 10, -4 }, { -33384, 10, -4 }, { -13665, 10, -4 }, { -26164, 10, -4 }, { 48864, 10, -4 }, { 39624, 10, -4 }, { -10244, 10, -4 }, { 54005, 10, -4 }, { 44766, 10, -4 }, { 51955, 10, -4 }, { 3366, 10, -4 }, { -1925, 10, -3 }, { -44269, 10, -4 }, { 7973, 10, -4 }, { -14644, 10, -4 }, { -1034, 10, -4 }, { 10968, 10, -4 }, { 3467, 10, -4 }, { 10821, 10, -4 }, { 17172, 10, -4 }, { 3022, 10, -4 }, { -12416, 10, -4 }, { -27336, 10, -4 }, { -41402, 10, -4 }, { -37556, 10, -4 }, { -36496, 10, -4 }, { 1786, 10, -4 }, { -43121, 10, -4 }, { -8129, 10, -4 }, { -2491, 10, -3 }, { -56467, 10, -4 }, { 50586, 10, -4 }, { 34016, 10, -4 }, { 59597, 10, -4 }, { 43163, 10, -4 }, { 55954, 10, -4 }, { 10861, 10, -4 }, { -29881, 10, -4 }, { -46919, 10, -4 }, { -51964, 10, -4 }, { -44063, 10, -4 }, { -21655, 10, -4 }, { 2555, 10, -4 } }, z { { -16507, 10, -4 }, { 12878, 10, -4 }, { -23966, 10, -4 }, { -21283, 10, -4 }, { -10779, 10, -4 }, { -18533, 10, -4 }, { 19606, 10, -4 }, { -13325, 10, -4 }, { -14756, 10, -4 }, { 2735, 10, -4 }, { -4545, 10, -4 }, { -15351, 10, -4 }, { -23567, 10, -4 }, { -686, 10, -3 }, { -23664, 10, -4 }, { -7261, 10, -4 }, { -4642, 10, -4 }, { -8614, 10, -4 }, { -1264, 10, -4 }, { 4936, 10, -4 }, { -18253, 10, -4 }, { -12928, 10, -4 }, { -203, 10, -4 }, { -126, 10, -4 }, { 1199, 10, -3 }, { 6824, 10, -4 }, { 12815, 10, -4 }, { 3644, 10, -4 }, { 9029, 10, -4 }, { 3807, 10, -4 }, { 16571, 10, -4 }, { 21956, 10, -4 }, { 25727, 10, -4 }, { 4235, 10, -4 }, { 11604, 10, -4 }, { 25524, 10, -4 }, { 12458, 10, -4 }, { 1983, 10, -3 }, { 20255, 10, -4 }, { -33279, 10, -4 }, { -25033, 10, -4 }, { 3962, 10, -4 }, { -8853, 10, -4 }, { -2848, 10, -3 }, { -31621, 10, -4 }, { 635, 10, -4 }, { 6165, 10, -4 }, { -2582, 10, -3 }, { -23387, 10, -4 }, { -4689, 10, -4 }, { 16464, 10, -4 }, { 758, 10, -3 }, { -3975, 10, -4 }, { -17077, 10, -4 }, { -327, 10, -3 }, { 6249, 10, -4 }, { 19513, 10, -4 }, { 29089, 10, -4 }, { 35793, 10, -4 }, { -1383, 10, -4 }, { 11365, 10, -4 }, { 30483, 10, -4 }, { 1796, 10, -3 }, { 33272, 10, -4 }, { 25903, 10, -4 }, { 26659, 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 "0396762E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1020929, 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 { 76326, 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 17324339836633653176", "10258939 38 16226044484015055798", "10439779 11 18341342106565120105", "11028528 32 17764584717549465705", "11070050 100 18048606107434928633", "11331351 85 18269276751237127190", "12788726 201 18339074866713641118", "13008946 282 18341894139092087641", "14739800 52 17913208955856224115", "14849402 71 18188224211163835365", "14955137 171 18337964397675143102", "15347590 135 17968083189551062290", "15475509 84 18266179431081359976", "16096371 109 18119806074319496777", "21591340 35 18125448754602296296", "21796203 349 18262531315867126834", "24180151 46 17972312911081178611", "3552219 110 18261682450868647398", "376196 1 17340705375592002356", "4616759 239 17394415063348118154", "508180 173 18053415307118004028", "5252454 2 18121227738343096461", "6086070 43 18341890780305758325", "79837 15 17039216083763484234" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 74991, 10, -2 }, { 1234, 10, -2 }, { 878, 10, -2 }, { 273, 10, -2 }, { 2055, 10, -2 }, { 917, 10, -2 }, { 3, 10, -2 }, { -812, 10, -2 }, { -1164, 10, -2 }, { -1172, 10, -2 }, { -402, 10, -2 }, { -8, 10, -1 }, { 95, 10, -2 }, { -349, 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 { 1637034, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4133, 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, 61, 29, 84, 67, 78, 89, 37, 49, 76, 85, 36, 55, 9, 35, 68, 74, 45, 27, 69, 38, 59, 10, 71, 86, 31, 62, 2, 56, 40, 88, 50, 47, 81, 91, 77, 83, 64, 22, 19, 30, 13, 53, 28, 72, 87, 57, 60, 52, 75, 42, 92, 44, 32, 46, 25, 33, 70, 12, 21, 16, 66, 48, 20, 14, 58, 54, 82, 80, 34, 51, 7, 65, 90, 23, 41, 73, 79, 63, 18, 3, 39, 11, 24, 6, 8, 17, 43, 4, 15, 26, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "53", "1 1.45", "10 0.03", "11 -0.55", "12 0.16", "13 0.31", "14 0.31", "15 0.3", "16 -0.16", "17 -0.33", "18 0.48", "2 -0.19", "20 -0.15", "21 0.28", "22 0.69", "23 -0.15", "24 -0.01", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.65", "30 0.12", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 0.28", "37 0.19", "38 -0.15", "39 -0.15", "4 -0.65", "47 0.27", "5 -0.68", "50 0.15", "51 0.15", "52 0.15", "53 0.37", "54 0.4", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "65 0.15", "66 0.15", "7 -0.36", "8 -0.75", "9 -0.66" } }, { 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 { 82, 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 { "15", "1 10 cation", "1 10 donor", "1 11 donor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "4 8 12 13 14 rings", "5 10 16 17 19 20 rings", "6 19 20 23 25 26 27 rings", "6 24 28 29 31 32 33 rings", "6 30 34 35 37 38 39 rings", "6 9 12 15 16 17 18 rings" } } }, count { heavy-atom 39, 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 2 } } }