PC-Compound ::= { id { id cid 69038830 }, 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 }, element { o, o, n, n, 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, 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, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 19, 20, 20, 21, 23, 23, 23, 24, 25, 25, 25, 27, 27, 28, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 14, 16, 17, 25, 12, 13, 15, 19, 24, 22, 26, 50, 22, 24, 23, 26, 26, 61, 62, 10, 11, 14, 34, 13, 37, 38, 12, 35, 36, 39, 40, 41, 42, 43, 44, 45, 46, 47, 17, 18, 21, 19, 48, 20, 21, 22, 49, 27, 28, 51, 52, 53, 54, 55, 29, 30, 56, 57, 58, 31, 59, 32, 60, 33, 63, 33, 64, 65 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 23, above 7, top 27, bottom 28, below 51, 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, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 38987, 10, -4 }, { 24165, 10, -4 }, { 73933, 10, -4 }, { -1175, 10, -4 }, { -24249, 10, -4 }, { -2263, 10, -3 }, { -44778, 10, -4 }, { -41177, 10, -4 }, { 57675, 10, -4 }, { 55048, 10, -4 }, { 64738, 10, -4 }, { 77225, 10, -4 }, { 67854, 10, -4 }, { 44702, 10, -4 }, { 85869, 10, -4 }, { 253, 10, -2 }, { 17952, 10, -4 }, { 18779, 10, -4 }, { 4923, 10, -4 }, { -2388, 10, -4 }, { 4095, 10, -4 }, { -16206, 10, -4 }, { -58372, 10, -4 }, { -14618, 10, -4 }, { 28117, 10, -4 }, { -37313, 10, -4 }, { -59148, 10, -4 }, { -6726, 10, -3 }, { -50322, 10, -4 }, { -68692, 10, -4 }, { -5104, 10, -3 }, { -6941, 10, -3 }, { -60584, 10, -4 }, { 64298, 10, -4 }, { 67583, 10, -4 }, { 57884, 10, -4 }, { 47471, 10, -4 }, { 51067, 10, -4 }, { 8473, 10, -3 }, { 81523, 10, -4 }, { 65271, 10, -4 }, { 74899, 10, -4 }, { 46797, 10, -4 }, { 37821, 10, -4 }, { 90129, 10, -4 }, { 9361, 10, -3 }, { 83335, 10, -4 }, { 24634, 10, -4 }, { -1373, 10, -4 }, { -19995, 10, -4 }, { -62536, 10, -4 }, { -19471, 10, -4 }, { 32973, 10, -4 }, { 35252, 10, -4 }, { 19379, 10, -4 }, { -64084, 10, -4 }, { -77716, 10, -4 }, { -66813, 10, -4 }, { -42878, 10, -4 }, { -75636, 10, -4 }, { -50171, 10, -4 }, { -34731, 10, -4 }, { -44188, 10, -4 }, { -76844, 10, -4 }, { -61148, 10, -4 } }, y { { 12634, 10, -4 }, { 1087, 10, -4 }, { -24778, 10, -4 }, { 28904, 10, -4 }, { 12175, 10, -4 }, { 24564, 10, -4 }, { 7788, 10, -4 }, { 305, 10, -3 }, { -525, 10, -4 }, { -11052, 10, -4 }, { -7028, 10, -4 }, { -14688, 10, -4 }, { -18584, 10, -4 }, { 6253, 10, -4 }, { -32361, 10, -4 }, { 13722, 10, -4 }, { 7936, 10, -4 }, { 2073, 10, -3 }, { 22126, 10, -4 }, { 16239, 10, -4 }, { 9175, 10, -4 }, { 17845, 10, -4 }, { 2687, 10, -4 }, { 29755, 10, -4 }, { 855, 10, -3 }, { 7603, 10, -4 }, { -12117, 10, -4 }, { 10824, 10, -4 }, { -17859, 10, -4 }, { -20029, 10, -4 }, { -31515, 10, -4 }, { -33684, 10, -4 }, { -39427, 10, -4 }, { 7105, 10, -4 }, { 653, 10, -4 }, { -13901, 10, -4 }, { -18205, 10, -4 }, { -6327, 10, -4 }, { -7624, 10, -4 }, { -19577, 10, -4 }, { -26334, 10, -4 }, { -11718, 10, -4 }, { 13818, 10, -4 }, { -1163, 10, -4 }, { -37395, 10, -4 }, { -25987, 10, -4 }, { -40218, 10, -4 }, { 25297, 10, -4 }, { 4436, 10, -4 }, { 12506, 10, -4 }, { 4539, 10, -4 }, { 35226, 10, -4 }, { 171, 10, -3 }, { 16379, 10, -4 }, { 1297, 10, -3 }, { 9767, 10, -4 }, { 7616, 10, -4 }, { 21481, 10, -4 }, { -11908, 10, -4 }, { -15678, 10, -4 }, { -121, 10, -3 }, { 3326, 10, -4 }, { -35983, 10, -4 }, { -39844, 10, -4 }, { -50058, 10, -4 } }, z { { -1313, 10, -4 }, { -21868, 10, -4 }, { 3006, 10, -4 }, { 18655, 10, -4 }, { -11355, 10, -4 }, { 858, 10, -3 }, { -2, 10, -2 }, { -23296, 10, -4 }, { 5636, 10, -4 }, { -5185, 10, -4 }, { 17581, 10, -4 }, { 13163, 10, -4 }, { -8847, 10, -4 }, { 9959, 10, -4 }, { -734, 10, -4 }, { -1588, 10, -4 }, { -11877, 10, -4 }, { 86, 10, -2 }, { 8772, 10, -4 }, { -1674, 10, -4 }, { -11954, 10, -4 }, { -1158, 10, -4 }, { -1322, 10, -4 }, { 18023, 10, -4 }, { -33368, 10, -4 }, { -10822, 10, -4 }, { 1668, 10, -4 }, { 8045, 10, -4 }, { 10817, 10, -4 }, { -4724, 10, -4 }, { 13572, 10, -4 }, { -1969, 10, -4 }, { 7179, 10, -4 }, { 1314, 10, -4 }, { 24871, 10, -4 }, { 22714, 10, -4 }, { -1724, 10, -4 }, { -14237, 10, -4 }, { 9375, 10, -4 }, { 21991, 10, -4 }, { -16167, 10, -4 }, { -13725, 10, -4 }, { 17612, 10, -4 }, { 14234, 10, -4 }, { 8016, 10, -4 }, { -5159, 10, -4 }, { -7939, 10, -4 }, { 16564, 10, -4 }, { -20059, 10, -4 }, { -20567, 10, -4 }, { -11294, 10, -4 }, { 26013, 10, -4 }, { -40382, 10, -4 }, { -3061, 10, -3 }, { -38259, 10, -4 }, { 18485, 10, -4 }, { 7406, 10, -4 }, { 5539, 10, -4 }, { 16033, 10, -4 }, { -11861, 10, -4 }, { -25156, 10, -4 }, { -31126, 10, -4 }, { 20717, 10, -4 }, { -6943, 10, -4 }, { 9329, 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 "041D72EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1166415, 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 { 55917, 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 { "11135609 99 18410291420034191630", "11393246 34 18334009523670519091", "11796584 16 18261100847186691185", "12106331 60 18271514300491079904", "12166972 35 18113339717244960844", "12218070 45 15697134366211230876", "12539747 164 18194969547898105760", "12975358 362 10806840919628604347", "13383668 90 17096083567643883703", "1361 4 18262519320122909736", "13782708 43 18336263552392512685", "13947930 73 18340485672326894766", "14344974 204 18338796844353417095", "14951699 99 11455896862081288999", "15230672 131 18187920639377004267", "15352257 5 18334575763078278723", "15510800 12 18411697690346421174", "15803439 3 14418130738113467553", "16990366 60 18341050838841811611", "16994733 274 10447635899676932942", "19438510 23 11383835973935314118", "19611394 137 18060417980374031264", "19841028 212 18335980888311274146", "2026 5 18410007741481431691", "20775438 99 16881043522998256432", "21424621 283 11024106555837460692", "21781051 124 17988652887358343926", "22122407 14 12247388051199157818", "23559900 14 14563115610581927100", "24983565 74 17972023761652681010", "25025965 108 17988628741042760751", "2747138 104 18060139813207303274", "3383291 50 18412538808510788674", "392239 28 15554438613376784808", "406291 66 18334856125690498202", "437795 139 18113902658476247318", "50009960 94 17986663986619886215", "5104073 3 16270788121305791005", "5718773 13 18410291445191981131", "5937810 71 11242246317014418911", "6009941 240 18271807892014274361", "636775 72 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}, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 88, 22, 98, 67, 53, 99, 51, 72, 56, 69, 68, 65, 9, 70, 91, 77, 7, 28, 89, 52, 32, 64, 61, 30, 29, 25, 59, 31, 50, 81, 57, 42, 37, 94, 39, 92, 79, 8, 49, 86, 66, 71, 20, 60, 19, 48, 14, 97, 13, 10, 5, 83, 55, 75, 17, 23, 11, 82, 63, 84, 90, 87, 3, 54, 15, 38, 62, 27, 93, 74, 36, 46, 43, 47, 34, 44, 16, 96, 73, 45, 26, 76, 12, 24, 21, 35, 2, 85, 4, 6, 18, 95, 78, 41, 58, 40, 80, 33 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.36", "12 0.27", "13 0.27", "14 0.28", "15 0.27", "16 0.08", "17 0.08", "18 -0.15", "19 0.31", "2 -0.36", "21 -0.15", "22 0.41", "23 0.39", "24 0.47", "25 0.28", "26 0.55", "27 -0.14", "29 -0.15", "3 -0.81", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.62", "48 0.15", "49 0.15", "5 -0.55", "50 0.4", "52 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.4", "62 0.4", "63 0.15", "64 0.15", "65 0.15", "7 -0.7", "8 -0.85" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 92, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "11", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 5 donor", "1 8 donor", "3 4 6 24 cation", "4 5 7 8 26 cation", "6 16 17 18 19 20 21 rings", "6 27 29 30 31 32 33 rings", "6 3 9 10 11 12 13 rings", "6 4 6 19 20 22 24 rings" } } }, count { heavy-atom 33, 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 7 } }