PC-Compounds ::= { { id { id cid 53393832 }, 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 { o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 22, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 23, 24, 31, 34, 33, 35, 12, 22, 24, 11, 23, 25, 8, 9, 26, 27, 10, 27, 13, 14, 36, 15, 16, 37, 17, 38, 39, 18, 40, 41, 19, 42, 43, 20, 44, 45, 18, 46, 47, 48, 49, 21, 50, 51, 21, 52, 53, 54, 55, 23, 56, 57, 26, 58, 59, 60, 61, 62, 28, 29, 30, 31, 63, 32, 64, 33, 33, 65, 66, 67, 68, 69, 70, 71 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 { { 38482, 10, -4 }, { 2257, 10, -4 }, { -75196, 10, -4 }, { -83754, 10, -4 }, { 2287, 10, -3 }, { 49874, 10, -4 }, { -8829, 10, -4 }, { -19638, 10, -4 }, { -11192, 10, -4 }, { -24426, 10, -4 }, { 58369, 10, -4 }, { 27994, 10, -4 }, { 73176, 10, -4 }, { 56877, 10, -4 }, { 28387, 10, -4 }, { 19714, 10, -4 }, { 79796, 10, -4 }, { 70313, 10, -4 }, { 33277, 10, -4 }, { 24631, 10, -4 }, { 25034, 10, -4 }, { 32172, 10, -4 }, { 4034, 10, -3 }, { 9788, 10, -4 }, { 51881, 10, -4 }, { 5183, 10, -4 }, { -2917, 10, -3 }, { -43182, 10, -4 }, { -52524, 10, -4 }, { -47478, 10, -4 }, { -66164, 10, -4 }, { -61118, 10, -4 }, { -70461, 10, -4 }, { -6998, 10, -3 }, { -87303, 10, -4 }, { 56148, 10, -4 }, { 38309, 10, -4 }, { 7651, 10, -3 }, { 75931, 10, -4 }, { 54529, 10, -4 }, { 4874, 10, -3 }, { 18613, 10, -4 }, { 35068, 10, -4 }, { 2028, 10, -3 }, { 9088, 10, -4 }, { 8985, 10, -3 }, { 80664, 10, -4 }, { 69398, 10, -4 }, { 74088, 10, -4 }, { 4381, 10, -3 }, { 32803, 10, -4 }, { 18111, 10, -4 }, { 34667, 10, -4 }, { 29235, 10, -4 }, { 14807, 10, -4 }, { 26535, 10, -4 }, { 3866, 10, -3 }, { 55115, 10, -4 }, { 42375, 10, -4 }, { 59285, 10, -4 }, { 4843, 10, -4 }, { 11603, 10, -4 }, { -48773, 10, -4 }, { -40471, 10, -4 }, { -63725, 10, -4 }, { -78549, 10, -4 }, { -64136, 10, -4 }, { -64406, 10, -4 }, { -9824, 10, -3 }, { -84024, 10, -4 }, { -83749, 10, -4 } }, y { { -2296, 10, -4 }, { 17491, 10, -4 }, { -162, 10, -2 }, { -114, 10, -4 }, { 13435, 10, -4 }, { -12056, 10, -4 }, { -7284, 10, -4 }, { -2359, 10, -4 }, { -15226, 10, -4 }, { -15676, 10, -4 }, { -20341, 10, -4 }, { 26496, 10, -4 }, { -17714, 10, -4 }, { -35202, 10, -4 }, { 28344, 10, -4 }, { 37472, 10, -4 }, { -29994, 10, -4 }, { -41536, 10, -4 }, { 42283, 10, -4 }, { 51396, 10, -4 }, { 53207, 10, -4 }, { 4651, 10, -4 }, { -3449, 10, -4 }, { 987, 10, -3 }, { -13243, 10, -4 }, { -4087, 10, -4 }, { -7896, 10, -4 }, { -5915, 10, -4 }, { -12065, 10, -4 }, { 2156, 10, -4 }, { -10142, 10, -4 }, { 4076, 10, -4 }, { -2072, 10, -4 }, { -24285, 10, -4 }, { 8276, 10, -4 }, { -1874, 10, -3 }, { 27361, 10, -4 }, { -8485, 10, -4 }, { -16955, 10, -4 }, { -37452, 10, -4 }, { -39582, 10, -4 }, { 26855, 10, -4 }, { 20965, 10, -4 }, { 36344, 10, -4 }, { 36891, 10, -4 }, { -31684, 10, -4 }, { -28801, 10, -4 }, { -48298, 10, -4 }, { -47426, 10, -4 }, { 4337, 10, -3 }, { 43498, 10, -4 }, { 58992, 10, -4 }, { 52994, 10, -4 }, { 63032, 10, -4 }, { 5303, 10, -3 }, { -2211, 10, -4 }, { 10675, 10, -4 }, { -3536, 10, -4 }, { -1589, 10, -3 }, { -20709, 10, -4 }, { -5138, 10, -4 }, { -11745, 10, -4 }, { -1826, 10, -3 }, { 7098, 10, -4 }, { 10469, 10, -4 }, { -28304, 10, -4 }, { -18367, 10, -4 }, { -32879, 10, -4 }, { 8719, 10, -4 }, { 4033, 10, -4 }, { 18535, 10, -4 } }, z { { 10306, 10, -4 }, { 5223, 10, -4 }, { 13166, 10, -4 }, { -7818, 10, -4 }, { -4591, 10, -4 }, { -7389, 10, -4 }, { -243, 10, -4 }, { -6458, 10, -4 }, { 10291, 10, -4 }, { 11219, 10, -4 }, { 676, 10, -4 }, { -1217, 10, -4 }, { -1698, 10, -4 }, { -2458, 10, -4 }, { 13972, 10, -4 }, { -7952, 10, -4 }, { 4343, 10, -4 }, { 119, 10, -3 }, { 1782, 10, -3 }, { -4081, 10, -4 }, { 11066, 10, -4 }, { -11751, 10, -4 }, { -1838, 10, -4 }, { -9, 10, -2 }, { -21778, 10, -4 }, { -4842, 10, -4 }, { 108, 10, -3 }, { -1174, 10, -4 }, { 716, 10, -3 }, { -11708, 10, -4 }, { 4962, 10, -4 }, { -13908, 10, -4 }, { -5572, 10, -4 }, { 23697, 10, -4 }, { -18793, 10, -4 }, { 11303, 10, -4 }, { -4886, 10, -4 }, { 3163, 10, -4 }, { -12262, 10, -4 }, { -12905, 10, -4 }, { 344, 10, -3 }, { 18655, 10, -4 }, { 18537, 10, -4 }, { -18853, 10, -4 }, { -5417, 10, -4 }, { 372, 10, -4 }, { 1521, 10, -3 }, { 9754, 10, -4 }, { -7245, 10, -4 }, { 14953, 10, -4 }, { 28702, 10, -4 }, { -8539, 10, -4 }, { -8211, 10, -4 }, { 13495, 10, -4 }, { 1503, 10, -3 }, { -18106, 10, -4 }, { -18181, 10, -4 }, { -25663, 10, -4 }, { -26504, 10, -4 }, { -24698, 10, -4 }, { -15726, 10, -4 }, { -399, 10, -4 }, { 15232, 10, -4 }, { -18394, 10, -4 }, { -22272, 10, -4 }, { 29205, 10, -4 }, { 30825, 10, -4 }, { 19816, 10, -4 }, { -19104, 10, -4 }, { -28344, 10, -4 }, { -17346, 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 "032EB9A800000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1014038, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45678, 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 { "10411042 1 18339642231793033708", "10554248 39 17917430977839418445", "10864689 126 18187075132363150573", "11273773 46 18187368675365110531", "11297750 10 18337662036979619900", "11331351 85 18130216078396407472", "11456790 92 18338249175982117561", "11720765 8 18412261757619262328", "12166972 35 18202002122725937744", "12342043 65 18187083966192863661", "12758862 56 18335415751581897338", "12841400 136 18410855439149405357", "13008946 282 17417522627002695872", "13533116 47 18340491165563178881", "13782708 43 18262244438538904667", "13878862 14 18269822263786993701", "14068700 675 18060138700462919736", "14400156 413 18334572478035680652", "14400156 96 17416665008217548368", "15183329 4 17749390321547026407", "15351339 4 17750511763789928922", "15419008 47 18041555845493026436", "15439362 3 18194962075055761688", "16096371 109 17985820660832130040", "16664035 1 18411698760246497072", "19301679 30 18126003763915808430", "21033648 29 18041553771894376449", "21130935 74 18265905842535108379", "21133410 58 18412538803841593758", "2132832 1 17917722287695384920", "21814621 53 18261114127763206113", "23081809 10 16702033023682243057", "23559900 14 18334575793021600532", "249057 25 17561372798848528409", "3004659 81 17676209036065012374", "3103668 31 17971467408009091517", "32027 91 18410855485993346375", "4144715 1 17896888849495176889", "4403749 210 9438528312332563630", "44317340 157 18339644572360241013", "508180 173 18187083910279551056", "5219985 9 18342176627606654756", "6697151 62 18339061736064576614", "9962374 69 18272361018659948319" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 66692, 10, -2 }, { 2518, 10, -2 }, { 589, 10, -2 }, { 16, 10, -1 }, { 3257, 10, -2 }, { 845, 10, -2 }, { -15, 10, -2 }, { -2514, 10, -2 }, { 249, 10, -2 }, { -149, 10, -1 }, { -222, 10, -2 }, { 179, 10, -2 }, { 12, 10, -2 }, { 383, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1399726, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3758, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 6, 98, 30, 83, 198, 32, 173, 42, 165, 166, 48, 118, 138, 143, 76, 154, 160, 158, 24, 142, 177, 192, 181, 92, 122, 85, 27, 116, 35, 72, 175, 155, 13, 117, 178, 78, 171, 164, 99, 125, 50, 25, 66, 199, 95, 179, 126, 43, 91, 41, 141, 172, 104, 180, 64, 106, 167, 145, 101, 109, 123, 140, 71, 31, 137, 190, 34, 170, 131, 128, 146, 21, 196, 93, 60, 110, 69, 8, 112, 77, 84, 111, 45, 51, 163, 102, 75, 119, 54, 89, 147, 195, 15, 113, 159, 139, 168, 97, 28, 39, 200, 136, 38, 26, 176, 169, 144, 90, 153, 9, 17, 19, 37, 161, 103, 132, 194, 44, 197, 129, 73, 23, 96, 124, 115, 114, 16, 7, 40, 152, 150, 107, 57, 62, 185, 36, 183, 108, 130, 191, 79, 29, 184, 157, 74, 149, 189, 67, 186, 59, 63, 162, 70, 46, 65, 127, 14, 105, 156, 133, 174, 100, 193, 87, 82, 49, 88, 188, 1, 81, 80, 56, 53, 11, 86, 135, 18, 148, 61, 12, 182, 58, 47, 68, 120, 52, 5, 151, 20, 121, 134, 4, 55, 10, 33, 2, 22, 187, 94, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "29", "1 -0.57", "10 -0.23", "11 0.3", "12 0.3", "2 -0.57", "22 0.36", "23 0.57", "24 0.57", "25 0.3", "26 0.32", "27 0.46", "28 0.05", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.08", "32 -0.15", "33 0.08", "34 0.28", "35 0.28", "4 -0.36", "5 -0.66", "6 -0.66", "63 0.15", "64 0.15", "65 0.15", "7 0.58", "8 -0.71", "9 -0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 132, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 8 10 27 cation", "5 11 13 14 17 18 rings", "5 7 8 9 10 27 rings", "6 12 15 16 19 20 21 rings", "6 28 29 30 31 32 33 rings" } } }, count { heavy-atom 35, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }