PC-Compounds ::= { { id { id cid 58065812 }, 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 }, element { f, f, n, n, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 30, 32, 33, 33, 34 }, aid2 { 28, 30, 11, 12, 40, 13, 24, 58, 9, 25, 33, 24, 31, 29, 31, 61, 31, 32, 10, 34, 14, 17, 18, 15, 19, 20, 14, 15, 35, 36, 37, 38, 39, 21, 22, 23, 41, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 22, 42, 43, 44, 45, 25, 26, 30, 27, 28, 59, 29, 60, 29, 32, 62, 34, 63, 64 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, 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, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, double, 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 }, conformers { { x { { -24023, 10, -4 }, { 45859, 10, -4 }, { 27235, 10, -4 }, { 34738, 10, -4 }, { -25852, 10, -4 }, { 1473, 10, -3 }, { -4999, 10, -4 }, { 12961, 10, -4 }, { -30554, 10, -4 }, { -29571, 10, -4 }, { 16127, 10, -4 }, { 36977, 10, -4 }, { 2972, 10, -3 }, { 20942, 10, -4 }, { 41474, 10, -4 }, { -45704, 10, -4 }, { 4742, 10, -4 }, { 10276, 10, -4 }, { 31694, 10, -4 }, { 4936, 10, -3 }, { -54776, 10, -4 }, { -60049, 10, -4 }, { -34921, 10, -4 }, { 27328, 10, -4 }, { -25519, 10, -4 }, { -34381, 10, -4 }, { -1558, 10, -3 }, { -2444, 10, -3 }, { -15038, 10, -4 }, { 33352, 10, -4 }, { 8216, 10, -4 }, { 25614, 10, -4 }, { -21745, 10, -4 }, { -24193, 10, -4 }, { 23995, 10, -4 }, { 12289, 10, -4 }, { 26675, 10, -4 }, { 47939, 10, -4 }, { 47691, 10, -4 }, { 23662, 10, -4 }, { -43327, 10, -4 }, { -54143, 10, -4 }, { -58216, 10, -4 }, { -66776, 10, -4 }, { -62489, 10, -4 }, { -4271, 10, -4 }, { 7086, 10, -4 }, { 2091, 10, -4 }, { 17962, 10, -4 }, { 2331, 10, -4 }, { 6073, 10, -4 }, { 24013, 10, -4 }, { 39793, 10, -4 }, { 27556, 10, -4 }, { 57259, 10, -4 }, { 53586, 10, -4 }, { 46838, 10, -4 }, { 42785, 10, -4 }, { -41604, 10, -4 }, { -8176, 10, -4 }, { -822, 10, -3 }, { 29496, 10, -4 }, { -17757, 10, -4 }, { -22432, 10, -4 } }, y { { -33134, 10, -4 }, { -29286, 10, -4 }, { 34006, 10, -4 }, { -7287, 10, -4 }, { 9581, 10, -4 }, { -19101, 10, -4 }, { -31352, 10, -4 }, { -41971, 10, -4 }, { 21597, 10, -4 }, { 29642, 10, -4 }, { 26004, 10, -4 }, { 27209, 10, -4 }, { 4794, 10, -4 }, { 12427, 10, -4 }, { 13611, 10, -4 }, { 7933, 10, -4 }, { 24183, 10, -4 }, { 34192, 10, -4 }, { 25744, 10, -4 }, { 36449, 10, -4 }, { 11218, 10, -4 }, { 3534, 10, -4 }, { -2255, 10, -4 }, { -18905, 10, -4 }, { -1097, 10, -4 }, { -13088, 10, -4 }, { -10772, 10, -4 }, { -22762, 10, -4 }, { -21604, 10, -4 }, { -29692, 10, -4 }, { -3078, 10, -3 }, { -41074, 10, -4 }, { 9591, 10, -4 }, { 22443, 10, -4 }, { 2146, 10, -4 }, { 6357, 10, -4 }, { 14069, 10, -4 }, { 15297, 10, -4 }, { 8272, 10, -4 }, { 42429, 10, -4 }, { 16119, 10, -4 }, { 5739, 10, -4 }, { 21441, 10, -4 }, { 8671, 10, -4 }, { -6903, 10, -4 }, { 20466, 10, -4 }, { 16976, 10, -4 }, { 33678, 10, -4 }, { 36459, 10, -4 }, { 28658, 10, -4 }, { 4372, 10, -3 }, { 18071, 10, -4 }, { 22875, 10, -4 }, { 35188, 10, -4 }, { 31987, 10, -4 }, { 38281, 10, -4 }, { 46185, 10, -4 }, { -6373, 10, -4 }, { -14111, 10, -4 }, { -9973, 10, -4 }, { -40842, 10, -4 }, { -50057, 10, -4 }, { 987, 10, -4 }, { 26807, 10, -4 } }, z { { 23906, 10, -4 }, { -15349, 10, -4 }, { 4105, 10, -4 }, { -3264, 10, -4 }, { -10938, 10, -4 }, { 34, 10, -3 }, { 3688, 10, -4 }, { -7047, 10, -4 }, { -7224, 10, -4 }, { -1775, 10, -3 }, { -1428, 10, -4 }, { 12874, 10, -4 }, { 295, 10, -3 }, { -6962, 10, -4 }, { 7132, 10, -4 }, { 9934, 10, -4 }, { 8764, 10, -4 }, { -13175, 10, -4 }, { 27254, 10, -4 }, { 13634, 10, -4 }, { -1559, 10, -4 }, { 10201, 10, -4 }, { 8119, 10, -4 }, { -4488, 10, -4 }, { -2122, 10, -4 }, { 1689, 10, -3 }, { -3589, 10, -4 }, { 15422, 10, -4 }, { 5183, 10, -4 }, { -10635, 10, -4 }, { -1252, 10, -4 }, { -11647, 10, -4 }, { -23913, 10, -4 }, { -28054, 10, -4 }, { 11908, 10, -4 }, { -9903, 10, -4 }, { -16205, 10, -4 }, { -1606, 10, -4 }, { 14445, 10, -4 }, { 8602, 10, -4 }, { 16706, 10, -4 }, { -10891, 10, -4 }, { -2661, 10, -4 }, { 16966, 10, -4 }, { 8622, 10, -4 }, { 3834, 10, -4 }, { 16607, 10, -4 }, { 13558, 10, -4 }, { -20662, 10, -4 }, { -18258, 10, -4 }, { -9743, 10, -4 }, { 28276, 10, -4 }, { 34075, 10, -4 }, { 30979, 10, -4 }, { 19788, 10, -4 }, { 3682, 10, -4 }, { 18005, 10, -4 }, { -939, 10, -3 }, { 24946, 10, -4 }, { -11507, 10, -4 }, { 5336, 10, -4 }, { -16325, 10, -4 }, { -29106, 10, -4 }, { -37768, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0376039400000001" }, { 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 { 1081605, 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 { 55822, 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 { "1100329 8 15812841051453773078", "11456790 92 17901399900463304699", "12100795 323 18191868044264311533", "12156800 1 10959422488195620380", "12422481 6 18187924053095451896", "12633257 1 17896593071539249185", "12788726 201 16539031149722394364", "12925494 130 18193277391493486961", "13402501 40 18261962838327212159", "1361 2 18341038727329507711", "14279260 333 16824463290452679110", "14725015 67 18044085770519985347", "14856354 85 16881312904217578216", "150020 26 18410022056453409178", "15274700 34 17464547773683131011", "15351339 4 17179401079894305307", "15629462 23 16900467036101681191", "1979834 28 18263375827102377361", "20764821 26 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}, { -99, 10, -2 }, { 497, 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 { 1394884, 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 { 3553, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 71, 26, 109, 45, 98, 32, 118, 83, 27, 33, 113, 114, 72, 119, 115, 106, 123, 24, 120, 70, 122, 76, 93, 31, 87, 89, 126, 59, 86, 7, 15, 75, 69, 99, 21, 95, 60, 34, 101, 88, 102, 97, 110, 5, 92, 65, 117, 35, 68, 56, 77, 2, 108, 78, 107, 111, 100, 30, 29, 85, 73, 22, 55, 25, 52, 28, 37, 63, 54, 19, 96, 104, 13, 38, 46, 82, 90, 84, 116, 105, 61, 9, 57, 103, 41, 49, 80, 53, 112, 74, 66, 3, 79, 94, 50, 17, 23, 48, 6, 67, 12, 62, 42, 4, 36, 10, 40, 16, 121, 124, 20, 58, 43, 14, 91, 8, 125, 47, 18, 81, 11, 39, 64, 44 } } } } }, 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 { "41", "1 -0.19", "10 -0.23", "11 0.27", "12 0.27", "13 0.37", "16 -0.07", "2 -0.19", "21 -0.2", "22 -0.2", "23 -0.03", "24 0.41", "25 -0.02", "26 -0.15", "27 -0.15", "28 0.19", "29 0.1", "3 -0.9", "30 0.19", "31 0.72", "32 0.16", "33 -0.3", "34 0.08", "4 -0.87", "40 0.36", "41 0.1", "42 0.1", "43 0.1", "44 0.1", "45 0.1", "5 0.59", "58 0.4", "59 0.15", "6 -0.62", "60 0.15", "61 0.4", "62 0.15", "63 0.15", "64 0.15", "7 -0.6", "8 -0.62", "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 { 78, 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 { "11", "1 3 cation", "1 3 donor", "1 4 donor", "1 7 donor", "3 11 17 18 hydrophobe", "3 12 19 20 hydrophobe", "4 6 7 8 31 cation", "5 5 9 10 33 34 rings", "6 23 25 26 27 28 29 rings", "6 3 11 12 13 14 15 rings", "6 6 8 24 30 31 32 rings" } } }, count { heavy-atom 34, 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 6 } } }