PC-Compounds ::= { { id { id cid 60192565 }, 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, 79 }, element { 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, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 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, 39, 39, 40 }, aid2 { 9, 17, 15, 22, 74, 38, 79, 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, 32, 66, 33, 67, 34, 68, 35, 69, 36, 37, 34, 71, 35, 70, 72, 73, 38, 75, 39, 76, 40, 40, 77, 78 }, order { 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, 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 13, bottom 10, below 41, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 1, top 8, bottom 11, below 42, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 5, top 22, bottom 23, below 47, 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, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79 }, conformers { { x { { -3007, 10, -4 }, { -36547, 10, -4 }, { -25743, 10, -4 }, { 55545, 10, -4 }, { -15424, 10, -4 }, { 3344, 10, -3 }, { -20801, 10, -4 }, { 8931, 10, -4 }, { 10007, 10, -4 }, { -1592, 10, -4 }, { 19647, 10, -4 }, { -18058, 10, -4 }, { 22439, 10, -4 }, { -23814, 10, -4 }, { -25895, 10, -4 }, { -25296, 10, -4 }, { -4578, 10, -4 }, { -28755, 10, -4 }, { -22746, 10, -4 }, { -19127, 10, -4 }, { -19923, 10, -4 }, { -29235, 10, -4 }, { -21542, 10, -4 }, { 37004, 10, -4 }, { 42568, 10, -4 }, { -19962, 10, -4 }, { -42115, 10, -4 }, { -2256, 10, -3 }, { -23271, 10, -4 }, { -16925, 10, -4 }, { 48619, 10, -4 }, { -45991, 10, -4 }, { -19563, 10, -4 }, { -36589, 10, -4 }, { -16792, 10, -4 }, { 46684, 10, -4 }, { 61315, 10, -4 }, { 57441, 10, -4 }, { 72073, 10, -4 }, { 70138, 10, -4 }, { 6037, 10, -4 }, { 13029, 10, -4 }, { 599, 10, -4 }, { -742, 10, -4 }, { 17577, 10, -4 }, { 17803, 10, -4 }, { -8953, 10, -4 }, { 21233, 10, -4 }, { 29724, 10, -4 }, { 26556, 10, -4 }, { 1536, 10, -4 }, { -1192, 10, -4 }, { -38939, 10, -4 }, { -30454, 10, -4 }, { -31698, 10, -4 }, { -209, 10, -2 }, { -14615, 10, -4 }, { 28767, 10, -4 }, { 39106, 10, -4 }, { 42162, 10, -4 }, { 52916, 10, -4 }, { 40068, 10, -4 }, { -25052, 10, -4 }, { -25023, 10, -4 }, { -9433, 10, -4 }, { -49626, 10, -4 }, { -24695, 10, -4 }, { -16092, 10, -4 }, { -14717, 10, -4 }, { -19401, 10, -4 }, { -56353, 10, -4 }, { -39609, 10, -4 }, { -14482, 10, -4 }, { -32961, 10, -4 }, { 3679, 10, -3 }, { 62967, 10, -4 }, { 81956, 10, -4 }, { 78601, 10, -4 }, { 64039, 10, -4 } }, y { { 11927, 10, -4 }, { 16017, 10, -4 }, { 27366, 10, -4 }, { -16976, 10, -4 }, { 18767, 10, -4 }, { 16217, 10, -4 }, { -11713, 10, -4 }, { 204, 10, -2 }, { 12563, 10, -4 }, { 14166, 10, -4 }, { 19253, 10, -4 }, { 32895, 10, -4 }, { 20936, 10, -4 }, { -3316, 10, -4 }, { 10988, 10, -4 }, { -11348, 10, -4 }, { 1003, 10, -4 }, { -6129, 10, -4 }, { -24867, 10, -4 }, { -181, 10, -4 }, { -24764, 10, -4 }, { 34431, 10, -4 }, { 40037, 10, -4 }, { 2662, 10, -4 }, { 25969, 10, -4 }, { -7693, 10, -4 }, { -709, 10, -3 }, { -372, 10, -2 }, { 4956, 10, -4 }, { -36382, 10, -4 }, { -2827, 10, -4 }, { -2024, 10, -4 }, { -48905, 10, -4 }, { 4028, 10, -4 }, { -4848, 10, -3 }, { -7407, 10, -4 }, { -3339, 10, -4 }, { -12498, 10, -4 }, { -8432, 10, -4 }, { -1301, 10, -3 }, { 30725, 10, -4 }, { 2325, 10, -4 }, { 16728, 10, -4 }, { 3329, 10, -4 }, { 16483, 10, -4 }, { 3008, 10, -3 }, { 37316, 10, -4 }, { 25532, 10, -4 }, { 27187, 10, -4 }, { 10955, 10, -4 }, { 2591, 10, -4 }, { -8375, 10, -4 }, { 30753, 10, -4 }, { 45003, 10, -4 }, { 38087, 10, -4 }, { 50877, 10, -4 }, { 37457, 10, -4 }, { -4456, 10, -4 }, { 2312, 10, -4 }, { 2582, 10, -3 }, { 24268, 10, -4 }, { 36104, 10, -4 }, { -15177, 10, -4 }, { 1832, 10, -4 }, { -7084, 10, -4 }, { -11704, 10, -4 }, { -37697, 10, -4 }, { 9712, 10, -4 }, { -3615, 10, -3 }, { -58426, 10, -4 }, { -2759, 10, -4 }, { 8021, 10, -4 }, { -57687, 10, -4 }, { 28733, 10, -4 }, { -7278, 10, -4 }, { 195, 10, -4 }, { -883, 10, -3 }, { -16954, 10, -4 }, { -20144, 10, -4 } }, z { { 1187, 10, -3 }, { -5663, 10, -4 }, { -39426, 10, -4 }, { -24308, 10, -4 }, { -14659, 10, -4 }, { 12281, 10, -4 }, { -18505, 10, -4 }, { -7492, 10, -4 }, { 5885, 10, -4 }, { -17054, 10, -4 }, { 15715, 10, -4 }, { -17284, 10, -4 }, { -14767, 10, -4 }, { -8018, 10, -4 }, { -9308, 10, -4 }, { 3208, 10, -4 }, { 20907, 10, -4 }, { 16328, 10, -4 }, { -619, 10, -4 }, { 24741, 10, -4 }, { -14273, 10, -4 }, { -27576, 10, -4 }, { -4288, 10, -4 }, { 16563, 10, -4 }, { 1831, 10, -3 }, { -32426, 10, -4 }, { 20528, 10, -4 }, { 6226, 10, -4 }, { 3714, 10, -3 }, { -21472, 10, -4 }, { 8712, 10, -4 }, { 32918, 10, -4 }, { -833, 10, -4 }, { 41199, 10, -4 }, { -14476, 10, -4 }, { -432, 10, -3 }, { 14471, 10, -4 }, { -11596, 10, -4 }, { 7198, 10, -4 }, { -5836, 10, -4 }, { -5255, 10, -4 }, { 3397, 10, -4 }, { -27491, 10, -4 }, { -16257, 10, -4 }, { 2612, 10, -3 }, { 15332, 10, -4 }, { -21512, 10, -4 }, { -24651, 10, -4 }, { -9565, 10, -4 }, { -16353, 10, -4 }, { 29852, 10, -4 }, { 16341, 10, -4 }, { -24148, 10, -4 }, { -30185, 10, -4 }, { -743, 10, -4 }, { -5799, 10, -4 }, { 3785, 10, -4 }, { 15215, 10, -4 }, { 27348, 10, -4 }, { 29263, 10, -4 }, { 15172, 10, -4 }, { 1496, 10, -3 }, { -38566, 10, -4 }, { -33943, 10, -4 }, { -35253, 10, -4 }, { 14152, 10, -4 }, { 16866, 10, -4 }, { 43783, 10, -4 }, { -3209, 10, -3 }, { 4405, 10, -4 }, { 36085, 10, -4 }, { 50837, 10, -4 }, { -19772, 10, -4 }, { -45796, 10, -4 }, { -8793, 10, -4 }, { 24614, 10, -4 }, { 11682, 10, -4 }, { -11396, 10, -4 }, { -27831, 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 "0396773500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1256224, 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 { 55911, 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 { "10305334 12 17130726988738940867", "107951 10 17243003563017136061", "10928967 22 18407758149565390394", "11387372 6 17630629855171757614", "11607047 141 17175471903118026955", "11607047 403 18118688704613349345", "12082328 90 17313111809629718938", "12156800 1 16592849139210289137", "12608794 3 18342752809700362653", "12633046 712 17702941569223099400", "13135754 10 17749400225900068201", "13690498 29 18260830419250597916", "14114206 34 16660906859827150828", "14856354 85 17313112912280942040", "14950920 106 17773879873239871978", "15361156 5 17822003259652720940", "15444296 8 17604167985781802555", "15484559 13 17102246227454838549", "15968369 153 17894911884016809148", "20764821 26 17751087027345885370", "20771845 38 18339917096425134387", "22907989 373 14346617436833645907", "24204213 148 14650423709247031322", "3383291 50 18336535045854697847", "376196 1 15408400276759247921", "4015057 19 17487869337924329052", "469060 322 18114471140295402218", "484985 159 18201995508523715922", "5080951 261 18188478091614336584", "508706 21 18339909477284909654", "513202 73 18041290906061185931" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 78476, 10, -2 }, { 1221, 10, -2 }, { 514, 10, -2 }, { 408, 10, -2 }, { 306, 10, -1 }, { 374, 10, -2 }, { -91, 10, -2 }, { 421, 10, -2 }, { -388, 10, -2 }, { -489, 10, -2 }, { 396, 10, -2 }, { -527, 10, -2 }, { -194, 10, -2 }, { 199, 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 { 1697077, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4306, 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, 34, 65, 10, 16, 58, 50, 69, 45, 59, 66, 13, 6, 68, 37, 51, 20, 42, 48, 46, 61, 4, 43, 29, 30, 40, 8, 67, 55, 27, 56, 31, 52, 3, 23, 62, 38, 25, 5, 41, 57, 49, 60, 53, 36, 19, 47, 24, 7, 17, 63, 2, 54, 35, 64, 11, 33, 14, 32, 15, 26, 21, 12, 39, 28, 18, 22, 44, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "50", "1 -0.56", "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 -0.57", "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 -0.68", "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 0.08", "39 -0.15", "4 -0.53", "40 -0.15", "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", "79 0.45", "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 { "11", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 donor", "1 6 cation", "1 7 cation", "5 7 14 16 19 21 rings", "6 18 20 27 29 32 34 rings", "6 19 21 28 30 33 35 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 3 } } }