PC-Compounds ::= { { id { id cid 69030058 }, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 25, 26, 26, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33, 34 }, aid2 { 13, 14, 15, 20, 18, 64, 35, 10, 11, 12, 16, 19, 49, 24, 27, 56, 27, 29, 35, 65, 66, 13, 36, 37, 14, 38, 39, 15, 40, 41, 42, 43, 44, 45, 46, 47, 17, 18, 48, 25, 26, 50, 51, 21, 22, 23, 28, 27, 52, 29, 35, 24, 55, 30, 31, 53, 32, 54, 33, 57, 58, 33, 59, 34, 60, 34, 61, 62, 63 }, order { single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 16, above 6, top 17, bottom 18, below 48, 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 { { -83933, 10, -4 }, { -23307, 10, -4 }, { 38116, 10, -4 }, { 68237, 10, -4 }, { -57765, 10, -4 }, { 38349, 10, -4 }, { 17075, 10, -4 }, { 35522, 10, -4 }, { 53894, 10, -4 }, { -64083, 10, -4 }, { -62883, 10, -4 }, { -43215, 10, -4 }, { -79257, 10, -4 }, { -78087, 10, -4 }, { -37452, 10, -4 }, { 2946, 10, -3 }, { 16266, 10, -4 }, { 36032, 10, -4 }, { 37503, 10, -4 }, { -16034, 10, -4 }, { 27655, 10, -4 }, { 46363, 10, -4 }, { -3252, 10, -4 }, { 4151, 10, -4 }, { 4398, 10, -4 }, { 15971, 10, -4 }, { 27091, 10, -4 }, { -21415, 10, -4 }, { 44963, 10, -4 }, { -1229, 10, -4 }, { -7765, 10, -4 }, { 381, 10, -3 }, { -14013, 10, -4 }, { -8058, 10, -4 }, { 56892, 10, -4 }, { -61356, 10, -4 }, { -60915, 10, -4 }, { -58682, 10, -4 }, { -60039, 10, -4 }, { -3996, 10, -3 }, { -38741, 10, -4 }, { -83999, 10, -4 }, { -82499, 10, -4 }, { -81294, 10, -4 }, { -81961, 10, -4 }, { -40469, 10, -4 }, { -41174, 10, -4 }, { 27835, 10, -4 }, { 45235, 10, -4 }, { 29622, 10, -4 }, { 45728, 10, -4 }, { 20746, 10, -4 }, { 4494, 10, -4 }, { 25021, 10, -4 }, { 62, 10, -3 }, { 18568, 10, -4 }, { -31206, 10, -4 }, { 51575, 10, -4 }, { 4457, 10, -4 }, { -17002, 10, -4 }, { 358, 10, -3 }, { -18172, 10, -4 }, { -17529, 10, -4 }, { 42266, 10, -4 }, { 44708, 10, -4 }, { 60881, 10, -4 } }, y { { -12684, 10, -4 }, { 5685, 10, -4 }, { -37148, 10, -4 }, { -4048, 10, -4 }, { -1661, 10, -4 }, { -10956, 10, -4 }, { 3171, 10, -3 }, { 26079, 10, -4 }, { -13431, 10, -4 }, { -854, 10, -3 }, { -7085, 10, -4 }, { -2859, 10, -4 }, { -7252, 10, -4 }, { -5843, 10, -4 }, { 7082, 10, -4 }, { -14682, 10, -4 }, { -19216, 10, -4 }, { -25415, 10, -4 }, { 1438, 10, -4 }, { 16878, 10, -4 }, { 10527, 10, -4 }, { 4655, 10, -4 }, { 18589, 10, -4 }, { 29979, 10, -4 }, { -16983, 10, -4 }, { -25628, 10, -4 }, { 22601, 10, -4 }, { 26559, 10, -4 }, { 16992, 10, -4 }, { 39662, 10, -4 }, { -21161, 10, -4 }, { -29808, 10, -4 }, { 37951, 10, -4 }, { -27574, 10, -4 }, { -4415, 10, -4 }, { -19176, 10, -4 }, { -4232, 10, -4 }, { -1582, 10, -4 }, { -17639, 10, -4 }, { -13084, 10, -4 }, { -551, 10, -4 }, { -12876, 10, -4 }, { 3191, 10, -4 }, { 4646, 10, -4 }, { -10429, 10, -4 }, { 17166, 10, -4 }, { 5187, 10, -4 }, { -6238, 10, -4 }, { -17646, 10, -4 }, { -28054, 10, -4 }, { -22017, 10, -4 }, { 864, 10, -3 }, { -12002, 10, -4 }, { -27696, 10, -4 }, { 11029, 10, -4 }, { 41036, 10, -4 }, { 2549, 10, -3 }, { 20085, 10, -4 }, { 48568, 10, -4 }, { -19458, 10, -4 }, { -34835, 10, -4 }, { 4546, 10, -3 }, { -30832, 10, -4 }, { -43735, 10, -4 }, { -13847, 10, -4 }, { -19938, 10, -4 } }, z { { 9032, 10, -4 }, { -3734, 10, -4 }, { -16693, 10, -4 }, { 10963, 10, -4 }, { 7059, 10, -4 }, { -5215, 10, -4 }, { 683, 10, -4 }, { 1454, 10, -3 }, { 26199, 10, -4 }, { -4285, 10, -4 }, { 19721, 10, -4 }, { 6404, 10, -4 }, { -332, 10, -3 }, { 20121, 10, -4 }, { -3552, 10, -4 }, { -15771, 10, -4 }, { -9914, 10, -4 }, { -2449, 10, -3 }, { 1492, 10, -4 }, { -6842, 10, -4 }, { -2215, 10, -4 }, { 11714, 10, -4 }, { -1529, 10, -4 }, { -4695, 10, -4 }, { -16895, 10, -4 }, { 2469, 10, -4 }, { 4559, 10, -4 }, { -15321, 10, -4 }, { 17867, 10, -4 }, { -13173, 10, -4 }, { -11493, 10, -4 }, { 7872, 10, -4 }, { -18486, 10, -4 }, { 891, 10, -4 }, { 16033, 10, -4 }, { -4293, 10, -4 }, { -13834, 10, -4 }, { 28218, 10, -4 }, { 20748, 10, -4 }, { 4079, 10, -4 }, { 16172, 10, -4 }, { -11427, 10, -4 }, { -419, 10, -3 }, { 20055, 10, -4 }, { 29275, 10, -4 }, { -405, 10, -4 }, { -13673, 10, -4 }, { -22586, 10, -4 }, { -1958, 10, -4 }, { -3297, 10, -3 }, { -28287, 10, -4 }, { -10317, 10, -4 }, { -26552, 10, -4 }, { 8113, 10, -4 }, { 5255, 10, -4 }, { 4434, 10, -4 }, { -19893, 10, -4 }, { 25907, 10, -4 }, { -15723, 10, -4 }, { -16945, 10, -4 }, { 17497, 10, -4 }, { -2514, 10, -3 }, { 5092, 10, -4 }, { -2252, 10, -3 }, { 30498, 10, -4 }, { 29632, 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 "041D50AA00000003" }, { 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 { 1275027, 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 { 76126, 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 { "10076449 9 18059029272399326822", "10864689 126 18261399884907472691", "11534866 41 17531253872766574259", "11607047 141 16414100520476321495", "11828532 37 17313958544756163963", "12422481 6 18342169011732989786", "12539745 222 17023731318139042850", "13140716 1 18269823380715347268", "13165054 146 11455030559585226346", "13402501 40 18411413995282685108", "13751561 76 18335709329565562010", "14725015 67 18260539009381795673", "14910700 183 18410013243402953955", "15264996 44 18271540731920462374", "15328829 1 17632288030723175685", "15840311 113 17703805687131807115", "16728300 4 17606936448591798658", "19301679 30 18334580157663746577", "1979834 28 18343306993478041229", "21197605 99 18270678808898232039", "21304304 249 18260826011960193490", "21585482 310 17967825976648946555", "24771293 8 18342738559257311381", "392239 28 18410005559579334551", "394071 54 18341058480063177091", "4093350 32 16415207757980181831", "86090 222 18335710450672793115" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 6719, 10, -1 }, { 1732, 10, -2 }, { 469, 10, -2 }, { 211, 10, -2 }, { 3379, 10, -2 }, { 239, 10, -2 }, { -21, 10, -2 }, { -798, 10, -2 }, { -1167, 10, -2 }, { -287, 10, -2 }, { 24, 10, -1 }, { -138, 10, -2 }, { -53, 10, -2 }, { 304, 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 { 1434372, 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 { 3694, 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 { 3, 235, 35, 239, 270, 258, 154, 55, 264, 79, 201, 168, 206, 81, 61, 118, 226, 22, 196, 90, 82, 219, 140, 185, 205, 127, 285, 212, 188, 199, 254, 269, 149, 247, 230, 78, 88, 224, 2, 26, 257, 169, 155, 48, 131, 183, 109, 280, 126, 66, 9, 27, 190, 179, 209, 172, 51, 1, 231, 191, 213, 116, 272, 249, 268, 178, 166, 74, 21, 245, 128, 267, 273, 161, 130, 203, 54, 222, 115, 13, 46, 7, 83, 125, 220, 217, 164, 210, 59, 111, 260, 165, 156, 234, 23, 250, 96, 60, 94, 218, 145, 11, 241, 197, 45, 252, 136, 238, 37, 271, 208, 49, 189, 193, 184, 84, 68, 237, 44, 121, 200, 221, 187, 105, 144, 119, 97, 141, 236, 47, 106, 134, 71, 282, 33, 32, 255, 124, 70, 281, 266, 58, 177, 242, 12, 8, 160, 170, 117, 114, 275, 72, 104, 129, 103, 112, 69, 17, 232, 151, 100, 62, 28, 39, 173, 277, 186, 6, 216, 10, 87, 143, 5, 120, 43, 215, 152, 92, 41, 194, 63, 77, 162, 159, 276, 262, 16, 283, 34, 175, 91, 108, 40, 80, 204, 207, 171, 113, 192, 57, 24, 279, 98, 76, 137, 4, 153, 181, 75, 110, 25, 147, 64, 259, 73, 158, 214, 99, 263, 195, 278, 18, 163, 122, 202, 56, 211, 142, 233, 198, 20, 15, 256, 284, 174, 150, 244, 228, 65, 95, 52, 227, 133, 265, 42, 102, 146, 89, 148, 243, 107, 253, 157, 50, 139, 251, 286, 180, 182, 225, 31, 248, 30, 53, 246, 229, 36, 14, 123, 67, 167, 86, 135, 223, 240, 176, 38, 101, 138, 29, 93, 261, 132, 274, 85, 19 } } } } }, 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 { "51", "1 -0.56", "10 0.27", "11 0.27", "12 0.27", "13 0.28", "14 0.28", "15 0.28", "16 0.51", "17 -0.14", "18 0.28", "19 0.1", "2 -0.36", "20 0.08", "21 -0.15", "22 0.09", "23 -0.15", "24 0.1", "25 -0.15", "26 -0.15", "27 0.41", "28 -0.15", "29 0.16", "3 -0.68", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 0.54", "4 -0.57", "49 0.4", "5 -0.81", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.4", "57 0.15", "58 0.15", "59 0.15", "6 -0.87", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.4", "65 0.37", "66 0.37", "7 -0.6", "8 -0.62", "9 -0.8" } }, { 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 { 122, 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 { "15", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 cation", "1 6 cation", "1 6 donor", "1 7 donor", "1 9 donor", "3 7 8 27 cation", "6 1 5 10 11 13 14 rings", "6 17 25 26 31 32 34 rings", "6 20 23 24 28 30 33 rings", "6 8 19 21 22 27 29 rings" } } }, count { heavy-atom 35, 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 21 } } }