PC-Compounds ::= { { id { id cid 69923262 }, 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, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 16, 16, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 15, 27, 32, 8, 14, 44, 9, 15, 45, 14, 18, 15, 20, 47, 17, 23, 24, 10, 11, 34, 12, 13, 35, 12, 36, 37, 13, 38, 39, 40, 41, 42, 43, 16, 17, 46, 19, 19, 21, 22, 27, 28, 25, 48, 26, 49, 50, 51, 52, 53, 54, 55, 26, 56, 57, 29, 30, 58, 31, 59, 31, 60, 61, 33, 62, 63, 64, 65, 66 }, order { double, single, single, single, single, single, single, 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, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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 }, conformers { { x { { 39221, 10, -4 }, { 62909, 10, -4 }, { -22236, 10, -4 }, { 24028, 10, -4 }, { -36387, 10, -4 }, { 4631, 10, -3 }, { -68439, 10, -4 }, { -10498, 10, -4 }, { 12196, 10, -4 }, { -5331, 10, -4 }, { 184, 10, -4 }, { 1514, 10, -4 }, { 6783, 10, -4 }, { -34844, 10, -4 }, { 36906, 10, -4 }, { -45128, 10, -4 }, { -57811, 10, -4 }, { -48707, 10, -4 }, { -5985, 10, -3 }, { 60348, 10, -4 }, { -5074, 10, -3 }, { -72567, 10, -4 }, { -71679, 10, -4 }, { -76201, 10, -4 }, { -63383, 10, -4 }, { -74313, 10, -4 }, { 68375, 10, -4 }, { 66148, 10, -4 }, { 82204, 10, -4 }, { 79977, 10, -4 }, { 88005, 10, -4 }, { 67129, 10, -4 }, { 55879, 10, -4 }, { -13213, 10, -4 }, { 15201, 10, -4 }, { -13379, 10, -4 }, { 1886, 10, -4 }, { 7925, 10, -4 }, { -4146, 10, -4 }, { -6113, 10, -4 }, { 59, 10, -2 }, { 1483, 10, -3 }, { -516, 10, -4 }, { -20724, 10, -4 }, { 22912, 10, -4 }, { -43422, 10, -4 }, { 42743, 10, -4 }, { -42337, 10, -4 }, { -81326, 10, -4 }, { -62702, 10, -4 }, { -76104, 10, -4 }, { -78809, 10, -4 }, { -78637, 10, -4 }, { -70577, 10, -4 }, { -85671, 10, -4 }, { -64653, 10, -4 }, { -84154, 10, -4 }, { 60663, 10, -4 }, { 88585, 10, -4 }, { 84507, 10, -4 }, { 9877, 10, -3 }, { 69763, 10, -4 }, { 75926, 10, -4 }, { 53042, 10, -4 }, { 46959, 10, -4 }, { 58818, 10, -4 } }, y { { 23654, 10, -4 }, { -2029, 10, -3 }, { 9808, 10, -4 }, { 6322, 10, -4 }, { -887, 10, -3 }, { 1772, 10, -4 }, { 17364, 10, -4 }, { 1655, 10, -4 }, { 14218, 10, -4 }, { -4278, 10, -4 }, { 9929, 10, -4 }, { 6027, 10, -4 }, { 20318, 10, -4 }, { 4568, 10, -4 }, { 11749, 10, -4 }, { 13506, 10, -4 }, { 8297, 10, -4 }, { -13896, 10, -4 }, { -5568, 10, -4 }, { 3132, 10, -4 }, { -27669, 10, -4 }, { -11157, 10, -4 }, { 21597, 10, -4 }, { 22414, 10, -4 }, { -33227, 10, -4 }, { -24965, 10, -4 }, { -7926, 10, -4 }, { 15695, 10, -4 }, { -6423, 10, -4 }, { 17201, 10, -4 }, { 6141, 10, -4 }, { -30557, 10, -4 }, { -40543, 10, -4 }, { -6557, 10, -4 }, { 22449, 10, -4 }, { -9134, 10, -4 }, { -12196, 10, -4 }, { 3168, 10, -4 }, { 15004, 10, -4 }, { 12864, 10, -4 }, { 906, 10, -4 }, { 25312, 10, -4 }, { 28114, 10, -4 }, { 19353, 10, -4 }, { -3461, 10, -4 }, { 24232, 10, -4 }, { -7652, 10, -4 }, { -34356, 10, -4 }, { -4979, 10, -4 }, { 24999, 10, -4 }, { 13357, 10, -4 }, { 2991, 10, -3 }, { 14426, 10, -4 }, { 30148, 10, -4 }, { 268, 10, -2 }, { -44013, 10, -4 }, { -2925, 10, -3 }, { 24743, 10, -4 }, { -14923, 10, -4 }, { 26979, 10, -4 }, { 7317, 10, -4 }, { -26393, 10, -4 }, { -35551, 10, -4 }, { -44845, 10, -4 }, { -35639, 10, -4 }, { -48636, 10, -4 } }, z { { -5547, 10, -4 }, { 4745, 10, -4 }, { 6086, 10, -4 }, { -3781, 10, -4 }, { 4192, 10, -4 }, { -861, 10, -4 }, { -2605, 10, -4 }, { 8527, 10, -4 }, { -6339, 10, -4 }, { -4602, 10, -4 }, { 15708, 10, -4 }, { -13629, 10, -4 }, { 6609, 10, -4 }, { 3978, 10, -4 }, { -3574, 10, -4 }, { 1774, 10, -4 }, { -348, 10, -4 }, { 2129, 10, -4 }, { -21, 10, -3 }, { 201, 10, -4 }, { 2266, 10, -4 }, { -2325, 10, -4 }, { -16057, 10, -4 }, { 8515, 10, -4 }, { 164, 10, -4 }, { -2134, 10, -4 }, { 2995, 10, -4 }, { -1554, 10, -4 }, { 4032, 10, -4 }, { -516, 10, -4 }, { 2277, 10, -4 }, { -4206, 10, -4 }, { -591, 10, -3 }, { 15291, 10, -4 }, { -12942, 10, -4 }, { -1024, 10, -3 }, { -2226, 10, -4 }, { 19558, 10, -4 }, { 24416, 10, -4 }, { -17569, 10, -4 }, { -22281, 10, -4 }, { 12144, 10, -4 }, { 4108, 10, -4 }, { 2992, 10, -4 }, { -1311, 10, -4 }, { 1702, 10, -4 }, { 52, 10, -3 }, { 4044, 10, -4 }, { -4131, 10, -4 }, { -21335, 10, -4 }, { -21747, 10, -4 }, { -161, 10, -2 }, { 15606, 10, -4 }, { 1385, 10, -3 }, { 5194, 10, -4 }, { 33, 10, -3 }, { -3768, 10, -4 }, { -3733, 10, -4 }, { 629, 10, -3 }, { -1875, 10, -4 }, { 3105, 10, -4 }, { -1401, 10, -3 }, { -6, 10, -4 }, { 3751, 10, -4 }, { -9949, 10, -4 }, { -12652, 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 "042AF1BE00000001" }, { 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 { 1223002, 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 { 55905, 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 { "10299344 5 18260547848745996900", "10580692 12 18408603681799882092", "10670039 82 18186794812743172101", "11103572 155 18410571764696395478", "11103572 95 18341051800655789150", "11181472 205 18335995168746133196", "11315181 36 18201442489125773721", "11331351 85 18040438754522650620", "11456790 92 10375874048824049550", "11719270 70 18060139825770725142", "12013929 94 18267589177340501698", "12082328 90 18410853278886259925", "13533116 47 18272088263315648178", "1361 4 18411700976471110562", "13811026 1 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value fvec { { 64248, 10, -2 }, { 3093, 10, -2 }, { 359, 10, -2 }, { 97, 10, -2 }, { 1971, 10, -2 }, { 36, 10, -1 }, { 6, 10, -2 }, { 608, 10, -2 }, { 86, 10, -2 }, { -72, 10, -2 }, { 43, 10, -2 }, { -61, 10, -2 }, { -35, 10, -2 }, { 55, 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 { 1370125, 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 { 3543, 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, 60, 90, 55, 39, 129, 121, 140, 34, 30, 105, 94, 109, 77, 116, 139, 71, 136, 24, 32, 114, 68, 79, 70, 87, 137, 93, 50, 99, 112, 11, 85, 82, 111, 47, 97, 27, 73, 123, 131, 23, 64, 46, 101, 102, 74, 108, 41, 86, 52, 120, 134, 88, 95, 28, 45, 122, 25, 66, 69, 118, 37, 43, 83, 10, 92, 91, 53, 44, 96, 67, 56, 125, 19, 124, 9, 117, 119, 42, 127, 65, 78, 103, 107, 58, 38, 59, 98, 135, 84, 16, 63, 29, 132, 26, 80, 72, 8, 133, 113, 33, 89, 115, 12, 138, 35, 20, 81, 51, 14, 31, 54, 13, 3, 76, 126, 100, 36, 75, 40, 104, 130, 18, 57, 48, 106, 49, 5, 7, 17, 62, 128, 21, 6, 4, 2, 15, 110, 61, 22 } } } } }, 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 { "39", "1 -0.57", "14 0.41", "15 0.69", "16 -0.15", "17 0.1", "18 0.31", "2 -0.36", "20 0.12", "21 -0.15", "22 -0.15", "23 0.37", "24 0.37", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "29 -0.15", "3 -0.87", "30 -0.15", "31 -0.15", "32 0.28", "4 -0.73", "44 0.4", "45 0.37", "46 0.15", "47 0.37", "48 0.15", "49 0.15", "5 -0.62", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.55", "60 0.15", "61 0.15", "7 -0.84", "8 0.37", "9 0.3" } }, { 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 { 102, 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 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 6 donor", "1 7 cation", "3 3 5 14 cation", "6 18 19 21 22 25 26 rings", "6 20 27 28 29 30 31 rings", "6 5 14 16 17 18 19 rings", "6 8 9 10 11 12 13 rings" } } }, count { heavy-atom 33, 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 } } }