PC-Compounds ::= { { id { id cid 49790119 }, 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 }, element { o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 15, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 4, 41, 6, 7, 27, 6, 15, 5, 6, 26, 9, 10, 8, 15, 14, 18, 11, 28, 12, 29, 17, 20, 17, 21, 14, 16, 22, 30, 31, 19, 23, 32, 19, 33, 34, 35, 36, 37, 38, 39, 40, 24, 42, 25, 43, 25, 44, 45 }, order { single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 26, 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 }, conformers { { x { { -23667, 10, -4 }, { 1262, 10, -4 }, { -12896, 10, -4 }, { -22474, 10, -4 }, { -3624, 10, -3 }, { -11685, 10, -4 }, { 8785, 10, -4 }, { 23025, 10, -4 }, { -4049, 10, -3 }, { -44528, 10, -4 }, { -53029, 10, -4 }, { -57067, 10, -4 }, { 44657, 10, -4 }, { 30784, 10, -4 }, { -171, 10, -4 }, { 50748, 10, -4 }, { -61318, 10, -4 }, { 29014, 10, -4 }, { 42784, 10, -4 }, { -57575, 10, -4 }, { -65932, 10, -4 }, { 52621, 10, -4 }, { 64621, 10, -4 }, { 66391, 10, -4 }, { 7238, 10, -3 }, { -20049, 10, -4 }, { 4556, 10, -4 }, { -3403, 10, -3 }, { -41241, 10, -4 }, { 26203, 10, -4 }, { 1802, 10, -4 }, { -71094, 10, -4 }, { 23183, 10, -4 }, { 47253, 10, -4 }, { -64282, 10, -4 }, { -49094, 10, -4 }, { -62869, 10, -4 }, { -76498, 10, -4 }, { -64411, 10, -4 }, { -63849, 10, -4 }, { -15122, 10, -4 }, { 48159, 10, -4 }, { 69515, 10, -4 }, { 72436, 10, -4 }, { 831, 10, -2 } }, y { { 25685, 10, -4 }, { 5402, 10, -4 }, { -3568, 10, -4 }, { 12166, 10, -4 }, { 5491, 10, -4 }, { 4563, 10, -4 }, { -2712, 10, -4 }, { -4416, 10, -4 }, { -2839, 10, -4 }, { 7744, 10, -4 }, { -8917, 10, -4 }, { 1668, 10, -4 }, { 4513, 10, -4 }, { 6015, 10, -4 }, { -8137, 10, -4 }, { -7742, 10, -4 }, { -6662, 10, -4 }, { -16467, 10, -4 }, { -18134, 10, -4 }, { -17821, 10, -4 }, { 4083, 10, -4 }, { 14904, 10, -4 }, { -9244, 10, -4 }, { 13237, 10, -4 }, { 1187, 10, -4 }, { 1335, 10, -3 }, { 10953, 10, -4 }, { -4603, 10, -4 }, { 14135, 10, -4 }, { 15521, 10, -4 }, { -15083, 10, -4 }, { -11399, 10, -4 }, { -24768, 10, -4 }, { -27643, 10, -4 }, { -25641, 10, -4 }, { -22874, 10, -4 }, { -11976, 10, -4 }, { 3332, 10, -4 }, { 1413, 10, -3 }, { -3257, 10, -4 }, { 30083, 10, -4 }, { 24412, 10, -4 }, { -18576, 10, -4 }, { 21353, 10, -4 }, { -104, 10, -4 } }, z { { 558, 10, -4 }, { -2178, 10, -4 }, { 12391, 10, -4 }, { -4441, 10, -4 }, { -3748, 10, -4 }, { 2134, 10, -4 }, { 5839, 10, -4 }, { 4286, 10, -4 }, { -14098, 10, -4 }, { 7241, 10, -4 }, { -13457, 10, -4 }, { 7883, 10, -4 }, { -2356, 10, -4 }, { -778, 10, -4 }, { 14752, 10, -4 }, { 1254, 10, -4 }, { -2467, 10, -4 }, { 7837, 10, -4 }, { 6337, 10, -4 }, { -24524, 10, -4 }, { 19632, 10, -4 }, { -7439, 10, -4 }, { -326, 10, -4 }, { -8942, 10, -4 }, { -5392, 10, -4 }, { -15089, 10, -4 }, { -9968, 10, -4 }, { -22666, 10, -4 }, { 15401, 10, -4 }, { -3471, 10, -4 }, { 22795, 10, -4 }, { -197, 10, -3 }, { 1175, 10, -3 }, { 9163, 10, -4 }, { -20806, 10, -4 }, { -29269, 10, -4 }, { -32113, 10, -4 }, { 16845, 10, -4 }, { 23722, 10, -4 }, { 27479, 10, -4 }, { -949, 10, -4 }, { -1028, 10, -3 }, { 2383, 10, -4 }, { -12885, 10, -4 }, { -6565, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7BCA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 625221, 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 { 40623, 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 { "10 15 16298392405052385620", "10299344 5 18202847655973935447", "10595046 47 18409727327186588804", "10693767 8 18198064674037903550", "11101153 10 18187368731120551388", "11315181 36 17704069616956103897", "11524674 6 15195563520345531973", "11545043 162 15697710489515084795", "11991303 11 17168433760814164674", "12166972 35 18409451388761053896", "12236239 1 18131070424663706048", "12730499 353 17822014194792125722", "13533116 47 18409166576657506026", "13668630 136 17275109431723930844", "13673619 4 17060331972699474755", "13782708 43 15984529131206601359", "14251758 9 13110963128149255497", "14294032 229 16628584409226619368", "14528608 73 18407758132268807140", "14767858 380 18335698364428898782", "14856354 85 17561366201704824117", "15142383 8 14189578503369713354", "15183329 4 18411412925472124110", "15348495 7 13686001150860848998", "15352257 5 16774082864502752094", "15419008 47 16298103207265593941", "15461852 350 14273464681958879778", "15799311 1 17917720105799270255", "17093844 174 15123504796873583427", "18335252 98 17749117707319963195", "19377110 9 18411416176783070312", "20157964 124 18187367641121036334", "20567600 254 16660359286331376906", "21150785 3 18408882966491244254", "21267235 1 18261682476395591778", "21591340 7 9223237352167811639", "21792961 116 12679194778389920592", "220451 1 18059857246723609867", "221357 26 18408885131687842580", "22950370 63 18059851762297993913", "2303208 19 15123789604085558950", "23035841 295 17632578244803265983", "23081809 10 18413103944264180466", "23516275 137 17772779128810126783", "23522609 53 18129685069767094609", "23559900 14 18114463482368349792", "335352 9 18186526489367850014", "34797466 226 18342748407917891412", "3545911 37 17821453460772459240", "4073 2 17313397763787678570", "4258327 124 16009900357933555118", "4325135 7 18410011031024434093", "445580 167 18336545014421355932", "5265222 85 16773228634256936172", "6009941 240 15841558457626418987", "7226269 152 11314300638270968791", "7495541 125 17775276183923790720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49866, 10, -2 }, { 2082, 10, -2 }, { 165, 10, -2 }, { 151, 10, -2 }, { 516, 10, -2 }, { 12, 10, -2 }, { -24, 10, -2 }, { -11, 10, -1 }, { -4, 10, 0 }, { 3, 10, -1 }, { -28, 10, -2 }, { -283, 10, -2 }, { -48, 10, -2 }, { -275, 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 { 1108557, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2689, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 42, 2, 133, 26, 58, 114, 34, 122, 10, 68, 25, 55, 93, 70, 131, 96, 111, 84, 128, 126, 7, 30, 59, 74, 27, 3, 78, 118, 21, 129, 46, 116, 51, 138, 115, 5, 86, 91, 22, 97, 71, 102, 89, 28, 69, 67, 77, 11, 40, 94, 98, 103, 17, 99, 135, 130, 95, 119, 13, 73, 121, 39, 123, 52, 90, 79, 49, 107, 64, 45, 101, 53, 65, 56, 127, 29, 136, 23, 20, 38, 117, 60, 120, 132, 14, 54, 113, 85, 19, 66, 37, 24, 32, 43, 48, 92, 18, 36, 109, 44, 12, 124, 62, 125, 81, 100, 134, 47, 41, 108, 15, 137, 57, 50, 16, 106, 9, 6, 87, 4, 35, 80, 61, 76, 75, 104, 8, 110, 88, 33, 83, 31, 112, 72, 105, 63, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.68", "10 -0.15", "11 -0.14", "12 -0.14", "14 -0.15", "15 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 0.03", "20 0.14", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "27 0.27", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.6", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.14", "6 0.01", "7 -0.2", "8 0.05", "9 -0.15" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 1 donor", "1 2 donor", "3 2 3 6 cation", "5 2 3 6 7 15 rings", "6 13 16 22 23 24 25 rings", "6 5 9 10 11 12 17 rings", "6 8 13 14 16 18 19 rings" } } }, count { heavy-atom 25, 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 } } }