PC-Compounds ::= { { id { id cid 70765505 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 17, 18, 13, 6, 10, 13, 12, 14, 15, 20, 21, 24, 7, 8, 27, 9, 28, 29, 12, 30, 31, 11, 32, 33, 11, 34, 35, 36, 37, 38, 39, 16, 17, 40, 41, 18, 42, 43, 19, 20, 44, 45, 46, 47, 21, 22, 48, 23, 25, 49, 26, 50, 51, 52, 53, 26, 54, 55 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 3, top 7, bottom 8, below 27, 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 }, conformers { { x { { 49211, 10, -4 }, { -3988, 10, -4 }, { -2442, 10, -4 }, { 35784, 10, -4 }, { -40614, 10, -4 }, { 1037, 10, -3 }, { 10483, 10, -4 }, { 22126, 10, -4 }, { 6001, 10, -4 }, { -7592, 10, -4 }, { -7635, 10, -4 }, { 24416, 10, -4 }, { -8095, 10, -4 }, { 41729, 10, -4 }, { 3172, 10, -3 }, { -19873, 10, -4 }, { 53487, 10, -4 }, { 4371, 10, -3 }, { -20989, 10, -4 }, { -321, 10, -2 }, { -34098, 10, -4 }, { -12075, 10, -4 }, { -38759, 10, -4 }, { -54441, 10, -4 }, { -16597, 10, -4 }, { -29737, 10, -4 }, { 11508, 10, -4 }, { 2042, 10, -3 }, { 3623, 10, -4 }, { 31243, 10, -4 }, { 20476, 10, -4 }, { 13343, 10, -4 }, { 546, 10, -3 }, { -17825, 10, -4 }, { -1281, 10, -4 }, { -15123, 10, -4 }, { -10595, 10, -4 }, { 26542, 10, -4 }, { 1553, 10, -3 }, { 45351, 10, -4 }, { 34236, 10, -4 }, { 23846, 10, -4 }, { 27821, 10, -4 }, { 61599, 10, -4 }, { 57551, 10, -4 }, { 40565, 10, -4 }, { 5149, 10, -3 }, { -35403, 10, -4 }, { -1757, 10, -4 }, { -48975, 10, -4 }, { -60749, 10, -4 }, { -55768, 10, -4 }, { -56913, 10, -4 }, { -9756, 10, -4 }, { -33035, 10, -4 } }, y { { -2795, 10, -3 }, { 10572, 10, -4 }, { 18155, 10, -4 }, { -3196, 10, -4 }, { -5326, 10, -4 }, { 25094, 10, -4 }, { 39057, 10, -4 }, { 16466, 10, -4 }, { 38912, 10, -4 }, { 18236, 10, -4 }, { 32235, 10, -4 }, { 4773, 10, -4 }, { 1081, 10, -3 }, { -10679, 10, -4 }, { -12451, 10, -4 }, { 2516, 10, -4 }, { -19003, 10, -4 }, { -20745, 10, -4 }, { -8311, 10, -4 }, { 4109, 10, -4 }, { -13051, 10, -4 }, { -14552, 10, -4 }, { -23764, 10, -4 }, { -6828, 10, -4 }, { -25279, 10, -4 }, { -29797, 10, -4 }, { 2669, 10, -3 }, { 43608, 10, -4 }, { 4552, 10, -3 }, { 22586, 10, -4 }, { 13023, 10, -4 }, { 33586, 10, -4 }, { 49171, 10, -4 }, { 14472, 10, -4 }, { 11582, 10, -4 }, { 38383, 10, -4 }, { 3172, 10, -3 }, { 8955, 10, -4 }, { -1529, 10, -4 }, { -3798, 10, -4 }, { -17287, 10, -4 }, { -19204, 10, -4 }, { -7073, 10, -4 }, { -12672, 10, -4 }, { -25036, 10, -4 }, { -28065, 10, -4 }, { -14481, 10, -4 }, { 11162, 10, -4 }, { -11277, 10, -4 }, { -27332, 10, -4 }, { -5389, 10, -4 }, { -16862, 10, -4 }, { 647, 10, -4 }, { -30151, 10, -4 }, { -3815, 10, -3 } }, z { { -518, 10, -4 }, { 23162, 10, -4 }, { 1048, 10, -4 }, { 3624, 10, -4 }, { 974, 10, -3 }, { 3371, 10, -4 }, { -2989, 10, -4 }, { -1297, 10, -4 }, { -17563, 10, -4 }, { -1275, 10, -3 }, { -18798, 10, -4 }, { 8189, 10, -4 }, { 11567, 10, -4 }, { 14788, 10, -4 }, { -7043, 10, -4 }, { 8729, 10, -4 }, { 9758, 10, -4 }, { -11553, 10, -4 }, { -439, 10, -4 }, { 14833, 10, -4 }, { 393, 10, -4 }, { -9391, 10, -4 }, { -7312, 10, -4 }, { 13734, 10, -4 }, { -17162, 10, -4 }, { -16122, 10, -4 }, { 14173, 10, -4 }, { -2168, 10, -4 }, { 265, 10, -3 }, { -15, 10, -2 }, { -11554, 10, -4 }, { -23719, 10, -4 }, { -21373, 10, -4 }, { -13205, 10, -4 }, { -1873, 10, -3 }, { -13645, 10, -4 }, { -29334, 10, -4 }, { 18118, 10, -4 }, { 9262, 10, -4 }, { 22512, 10, -4 }, { 1934, 10, -3 }, { -344, 10, -3 }, { -15742, 10, -4 }, { 596, 10, -3 }, { 1794, 10, -3 }, { -19061, 10, -4 }, { -16084, 10, -4 }, { 22347, 10, -4 }, { -10251, 10, -4 }, { -6549, 10, -4 }, { 4925, 10, -4 }, { 17861, 10, -4 }, { 21315, 10, -4 }, { -24059, 10, -4 }, { -22247, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0437CBC100000001" }, { 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 { 502226, 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 { 40689, 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 { "10483366 6 17977916048596180717", "11069576 57 17696454553250160326", "11578080 2 18055605517011747905", "12403259 327 16702303472549652938", "12422481 6 18124338033594765713", "12553582 1 18408039619909185286", "12633257 1 17703793613108676794", "12788726 201 17752191795490983241", "13004483 165 18411138004805307144", "13690498 29 18191595155866345982", "13692114 37 18123744254467209705", "13899415 180 18114731707586924808", "13911987 19 16881921977819575212", "13931106 250 18122332485562184436", "14114206 34 17386279892329478320", "14674994 50 17630293451103529038", "14863182 85 17334759272590433002", "16110190 28 18202283606867816290", "17492 89 18197499743123201055", "17818456 19 18130240315071030041", "1813 80 18334858337508282962", "19319366 153 16901011882493163102", "20600515 1 18131641057865207814", "20775530 9 18272078452935760486", "21344244 181 17979608179516527205", "22907989 373 18046073653336760308", "23559900 14 17058399035110135853", "23598288 3 17682379374227220026", "3380486 77 17631753650354663369", "340366 18 18410857672664190261", "4409770 3 18048870793526527708", "5080951 261 18048294679793730392", "56633871 153 18201441328878481263", "59025328 239 17978195543181543477", "7064713 232 17632585920005120579", "7097593 13 18200031888093656541" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50839, 10, -2 }, { 943, 10, -2 }, { 466, 10, -2 }, { 189, 10, -2 }, { 395, 10, -2 }, { 337, 10, -2 }, { -3, 10, -2 }, { -1088, 10, -2 }, { 299, 10, -2 }, { 216, 10, -2 }, { -302, 10, -2 }, { -74, 10, -2 }, { 25, 10, -2 }, { -125, 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 { 1080881, 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 { 2834, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 209, 57, 185, 74, 302, 286, 85, 303, 75, 139, 77, 199, 208, 196, 98, 189, 224, 272, 68, 42, 71, 228, 176, 273, 146, 38, 39, 250, 161, 271, 278, 180, 275, 237, 304, 174, 32, 140, 24, 26, 292, 210, 182, 181, 192, 8, 72, 95, 130, 12, 215, 143, 105, 87, 84, 110, 260, 111, 18, 195, 120, 135, 233, 99, 184, 168, 288, 36, 203, 11, 59, 200, 50, 284, 298, 128, 41, 86, 223, 69, 97, 267, 106, 243, 241, 51, 219, 212, 58, 299, 287, 55, 226, 6, 198, 152, 124, 279, 160, 104, 23, 113, 291, 186, 261, 240, 252, 46, 108, 144, 81, 193, 31, 187, 282, 127, 94, 15, 66, 211, 141, 158, 19, 191, 21, 216, 218, 33, 138, 242, 190, 235, 289, 100, 89, 125, 45, 197, 136, 147, 230, 43, 301, 268, 112, 10, 92, 65, 222, 293, 245, 134, 109, 47, 201, 117, 297, 290, 269, 145, 264, 296, 294, 283, 170, 266, 22, 270, 175, 249, 255, 244, 118, 150, 162, 91, 204, 207, 122, 265, 123, 67, 220, 232, 90, 149, 213, 177, 225, 280, 96, 70, 83, 221, 79, 169, 171, 217, 103, 63, 231, 101, 246, 53, 300, 4, 93, 165, 202, 52, 133, 295, 164, 17, 3, 76, 54, 276, 61, 274, 40, 251, 137, 183, 78, 30, 102, 5, 25, 163, 148, 229, 60, 80, 121, 155, 247, 49, 37, 236, 234, 258, 256, 28, 48, 27, 154, 115, 153, 285, 132, 20, 172, 262, 56, 159, 129, 16, 281, 35, 151, 131, 62, 227, 14, 73, 82, 107, 206, 34, 263, 239, 64, 44, 173, 194, 9, 142, 126, 166, 157, 259, 254, 167, 13, 214, 156, 29, 178, 116, 205, 88, 257, 248, 7, 119, 188, 277, 179, 253, 238, 114, 2 } } } } }, 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 { "26", "1 -0.56", "10 0.3", "12 0.27", "13 0.72", "14 0.27", "15 0.27", "16 -0.09", "17 0.28", "18 0.28", "2 -0.57", "20 -0.3", "21 -0.15", "22 -0.15", "23 -0.15", "24 0.26", "25 -0.15", "26 -0.15", "3 -0.66", "4 -0.81", "48 0.15", "49 0.15", "5 0.05", "50 0.15", "54 0.15", "55 0.15", "6 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 { 74, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 4 cation", "1 5 cation", "5 5 16 19 20 21 rings", "6 1 4 14 15 17 18 rings", "6 19 21 22 23 25 26 rings", "6 3 6 7 9 10 11 rings" } } }, count { heavy-atom 26, 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 1 } } }