PC-Compounds ::= { { id { id cid 68963444 }, 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 }, 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, 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, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 33, 34 }, aid2 { 15, 23, 9, 15, 40, 11, 16, 17, 15, 18, 51, 14, 21, 23, 26, 57, 30, 65, 66, 10, 12, 35, 11, 36, 37, 38, 39, 13, 14, 19, 41, 42, 43, 44, 45, 46, 47, 48, 20, 49, 50, 21, 52, 22, 53, 54, 23, 24, 25, 27, 55, 28, 56, 30, 31, 29, 58, 29, 59, 60, 32, 33, 61, 34, 62, 34, 63, 64 }, order { double, double, single, single, single, single, single, single, single, single, single, single, double, single, single, 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, double, single, single, single, double, single, single, double, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 12, below 35, 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, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -35314, 10, -4 }, { 31964, 10, -4 }, { -36016, 10, -4 }, { -25518, 10, -4 }, { -47775, 10, -4 }, { 9198, 10, -4 }, { 3488, 10, -3 }, { 47048, 10, -4 }, { -27351, 10, -4 }, { -31898, 10, -4 }, { -23965, 10, -4 }, { -12864, 10, -4 }, { -82, 10, -2 }, { -3845, 10, -4 }, { -39325, 10, -4 }, { -14592, 10, -4 }, { -38427, 10, -4 }, { -52822, 10, -4 }, { 5153, 10, -4 }, { -43668, 10, -4 }, { 13368, 10, -4 }, { -29725, 10, -4 }, { 27402, 10, -4 }, { -26666, 10, -4 }, { -19895, 10, -4 }, { 48667, 10, -4 }, { -13775, 10, -4 }, { -7005, 10, -4 }, { -3945, 10, -4 }, { 54609, 10, -4 }, { 5632, 10, -3 }, { 68205, 10, -4 }, { 69918, 10, -4 }, { 75859, 10, -4 }, { -28712, 10, -4 }, { -30801, 10, -4 }, { -42642, 10, -4 }, { -27175, 10, -4 }, { -13415, 10, -4 }, { -39135, 10, -4 }, { -14833, 10, -4 }, { -686, 10, -3 }, { -15624, 10, -4 }, { -14254, 10, -4 }, { -4941, 10, -4 }, { -39573, 10, -4 }, { -39505, 10, -4 }, { -468, 10, -2 }, { -62677, 10, -4 }, { -54168, 10, -4 }, { -50435, 10, -4 }, { 8751, 10, -4 }, { -43068, 10, -4 }, { -48079, 10, -4 }, { -34247, 10, -4 }, { -2212, 10, -3 }, { 29777, 10, -4 }, { -11395, 10, -4 }, { 653, 10, -4 }, { 609, 10, -3 }, { 52521, 10, -4 }, { 72966, 10, -4 }, { 75888, 10, -4 }, { 86445, 10, -4 }, { 51615, 10, -4 }, { 37204, 10, -4 } }, y { { 6897, 10, -4 }, { -4139, 10, -4 }, { -6581, 10, -4 }, { -42739, 10, -4 }, { 13128, 10, -4 }, { -8325, 10, -4 }, { -2445, 10, -4 }, { 661, 10, -4 }, { -1702, 10, -3 }, { -30673, 10, -4 }, { -42375, 10, -4 }, { -13749, 10, -4 }, { -13107, 10, -4 }, { -11298, 10, -4 }, { 4686, 10, -4 }, { -50285, 10, -4 }, { -48594, 10, -4 }, { 25591, 10, -4 }, { -10079, 10, -4 }, { 37408, 10, -4 }, { -7792, 10, -4 }, { 35655, 10, -4 }, { -4586, 10, -4 }, { 40176, 10, -4 }, { 29511, 10, -4 }, { 569, 10, -4 }, { 38556, 10, -4 }, { 27889, 10, -4 }, { 32412, 10, -4 }, { 2086, 10, -4 }, { 2019, 10, -4 }, { 5053, 10, -4 }, { 4986, 10, -4 }, { 6503, 10, -4 }, { -17105, 10, -4 }, { -30914, 10, -4 }, { -31967, 10, -4 }, { -51789, 10, -4 }, { -41138, 10, -4 }, { -7083, 10, -4 }, { -14871, 10, -4 }, { -1164, 10, -3 }, { -50351, 10, -4 }, { -60664, 10, -4 }, { -45572, 10, -4 }, { -58823, 10, -4 }, { -48883, 10, -4 }, { -42581, 10, -4 }, { 2725, 10, -3 }, { 24541, 10, -4 }, { 1049, 10, -3 }, { -9567, 10, -4 }, { 38875, 10, -4 }, { 46616, 10, -4 }, { 44955, 10, -4 }, { 2597, 10, -3 }, { -3267, 10, -4 }, { 42067, 10, -4 }, { 23122, 10, -4 }, { 31138, 10, -4 }, { 1077, 10, -4 }, { 6263, 10, -4 }, { 6133, 10, -4 }, { 8816, 10, -4 }, { 1811, 10, -4 }, { -1528, 10, -4 } }, z { { 11035, 10, -4 }, { -2383, 10, -3 }, { -7834, 10, -4 }, { 12082, 10, -4 }, { -7538, 10, -4 }, { 2511, 10, -4 }, { -608, 10, -4 }, { 24996, 10, -4 }, { -2789, 10, -4 }, { -8291, 10, -4 }, { -2419, 10, -4 }, { -5756, 10, -4 }, { -1884, 10, -3 }, { 4471, 10, -4 }, { -383, 10, -4 }, { 18241, 10, -4 }, { 15733, 10, -4 }, { -2256, 10, -4 }, { -2126, 10, -3 }, { -5363, 10, -4 }, { -10338, 10, -4 }, { 134, 10, -4 }, { -12281, 10, -4 }, { 1297, 10, -3 }, { -7623, 10, -4 }, { 617, 10, -4 }, { 18049, 10, -4 }, { -2545, 10, -4 }, { 10291, 10, -4 }, { 13145, 10, -4 }, { -10954, 10, -4 }, { 14102, 10, -4 }, { -9998, 10, -4 }, { 253, 10, -3 }, { 8099, 10, -4 }, { -19214, 10, -4 }, { -6501, 10, -4 }, { -7067, 10, -4 }, { -5165, 10, -4 }, { -17487, 10, -4 }, { -27259, 10, -4 }, { 14894, 10, -4 }, { 2915, 10, -3 }, { 14735, 10, -4 }, { 16064, 10, -4 }, { 11961, 10, -4 }, { 26639, 10, -4 }, { 12067, 10, -4 }, { -673, 10, -3 }, { 8571, 10, -4 }, { -16974, 10, -4 }, { -3148, 10, -3 }, { -16228, 10, -4 }, { -1348, 10, -4 }, { 19116, 10, -4 }, { -17655, 10, -4 }, { 8131, 10, -4 }, { 28046, 10, -4 }, { -859, 10, -3 }, { 14243, 10, -4 }, { -21018, 10, -4 }, { 23799, 10, -4 }, { -19, 10, -1 }, { 3274, 10, -4 }, { 33953, 10, -4 }, { 2478, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "041C4C7400000001" }, { 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 { 952974, 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 { 60951, 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 { "10074138 170 18408878538226851362", "10290309 65 18192147088742999031", "11135609 187 18051409566498775549", "11297750 10 17684361034380278543", "12128747 34 18129106624262441230", "12293681 4 18338521935969387723", "12788726 201 18410846668399231026", "12988421 55 18116142286700496437", "13402501 40 17917703583223716440", "15463212 79 18337108943764308059", "15876981 60 18335984288944229972", "15968369 153 17774428516826950856", "20101258 96 18196373847574252367", "21033648 29 18265065647582870493", "21133410 221 17843937433952495464", "21639891 77 18189897711623827439", "21792961 116 17275110497635696220", "22956985 138 17183345556611163115", "23522609 53 17386306358550947188", "3418910 222 17974297813717773708", "354706 132 17843136809842879240", "376196 1 17698729107779032229", "508706 21 18201994417929550880", "550186 7 18272090500245023622", "7288768 16 18269834203299931604", "9981440 41 18117847603671094841" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 65808, 10, -2 }, { 1468, 10, -2 }, { 669, 10, -2 }, { 192, 10, -2 }, { 328, 10, -1 }, { 365, 10, -2 }, { -19, 10, -2 }, { -488, 10, -2 }, { -166, 10, -2 }, { -1481, 10, -2 }, { -381, 10, -2 }, { 117, 10, -2 }, { 69, 10, -2 }, { 133, 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 { 1387953, 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 { 3668, 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 { 1, 80, 137, 15, 93, 89, 94, 155, 64, 23, 219, 166, 153, 33, 201, 58, 52, 210, 65, 104, 144, 28, 110, 148, 53, 45, 218, 46, 92, 138, 217, 177, 67, 140, 105, 90, 119, 84, 102, 103, 208, 139, 86, 190, 20, 194, 205, 161, 170, 141, 165, 200, 145, 85, 203, 78, 160, 17, 51, 74, 117, 87, 151, 152, 173, 75, 83, 56, 81, 132, 171, 101, 176, 115, 131, 88, 163, 134, 50, 164, 121, 21, 54, 38, 49, 204, 169, 133, 147, 24, 113, 44, 25, 82, 106, 55, 57, 39, 66, 193, 112, 118, 195, 220, 114, 189, 149, 36, 206, 181, 71, 41, 29, 31, 123, 222, 162, 69, 98, 182, 16, 136, 167, 61, 72, 212, 107, 184, 19, 159, 128, 63, 192, 12, 183, 146, 172, 95, 158, 168, 70, 202, 99, 143, 223, 130, 198, 185, 157, 109, 215, 142, 14, 127, 156, 79, 68, 186, 26, 35, 187, 180, 111, 5, 34, 126, 32, 207, 40, 125, 178, 188, 100, 30, 150, 108, 8, 197, 47, 10, 48, 62, 124, 211, 179, 221, 174, 73, 60, 59, 175, 129, 37, 135, 199, 209, 22, 154, 97, 116, 27, 216, 96, 214, 18, 77, 7, 191, 9, 42, 2, 76, 196, 120, 6, 13, 4, 213, 11, 91, 122, 3, 43 } } } } }, 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 { "50", "1 -0.57", "11 0.27", "12 -0.14", "13 -0.15", "14 0.16", "15 0.69", "16 0.27", "17 0.27", "18 0.3", "19 -0.15", "2 -0.57", "20 0.14", "21 0.4", "22 -0.14", "23 0.54", "24 -0.15", "25 -0.15", "26 0.12", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.73", "30 0.1", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "4 -0.81", "40 0.37", "41 0.15", "42 0.15", "5 -0.73", "51 0.37", "52 0.15", "55 0.15", "56 0.15", "57 0.37", "58 0.15", "59 0.15", "6 -0.62", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.4", "66 0.4", "7 -0.55", "8 -0.9", "9 0.44" } }, { 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 { 13, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 cation", "1 5 donor", "1 6 acceptor", "1 7 donor", "1 8 cation", "1 8 donor", "6 22 24 25 27 28 29 rings", "6 26 30 31 32 33 34 rings", "6 6 12 13 14 19 21 rings" } } }, count { heavy-atom 34, 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 6 } } }