PC-Compounds ::= { { id { id cid 11616723 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 24 }, aid2 { 11, 3, 5, 8, 4, 25, 26, 9, 27, 28, 6, 12, 7, 13, 8, 11, 29, 10, 30, 31, 18, 32, 33, 14, 15, 34, 17, 35, 16, 36, 37, 17, 38, 19, 20, 39, 40, 41, 42, 21, 22, 23, 43, 24, 44, 45, 46, 47, 24, 48, 49 }, order { double, single, single, single, single, single, single, single, single, single, single, double, single, double, double, single, single, single, single, single, single, 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, 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 }, conformers { { x { { 21824, 10, -4 }, { -20947, 10, -4 }, { -32817, 10, -4 }, { -39655, 10, -4 }, { -20869, 10, -4 }, { -7584, 10, -4 }, { 201, 10, -4 }, { -8349, 10, -4 }, { -52045, 10, -4 }, { -58071, 10, -4 }, { 14388, 10, -4 }, { -31357, 10, -4 }, { -4594, 10, -4 }, { 21, 10, -1 }, { -2815, 10, -3 }, { 36009, 10, -4 }, { -14982, 10, -4 }, { -70161, 10, -4 }, { 41796, 10, -4 }, { 43819, 10, -4 }, { 55694, 10, -4 }, { 33477, 10, -4 }, { 57718, 10, -4 }, { 63655, 10, -4 }, { -29657, 10, -4 }, { -39736, 10, -4 }, { -42491, 10, -4 }, { -3245, 10, -3 }, { -6559, 10, -4 }, { -59505, 10, -4 }, { -49296, 10, -4 }, { -5056, 10, -3 }, { -61052, 10, -4 }, { -41646, 10, -4 }, { 5583, 10, -4 }, { 16332, 10, -4 }, { 18504, 10, -4 }, { -36063, 10, -4 }, { -12737, 10, -4 }, { -74321, 10, -4 }, { -78002, 10, -4 }, { -67429, 10, -4 }, { 39312, 10, -4 }, { 60483, 10, -4 }, { 28354, 10, -4 }, { 39609, 10, -4 }, { 26117, 10, -4 }, { 63917, 10, -4 }, { 74477, 10, -4 } }, y { { -1385, 10, -3 }, { -1715, 10, -4 }, { 57, 10, -2 }, { 13241, 10, -4 }, { -14708, 10, -4 }, { -17905, 10, -4 }, { -633, 10, -3 }, { 3487, 10, -4 }, { 21026, 10, -4 }, { 29026, 10, -4 }, { -4644, 10, -4 }, { -23831, 10, -4 }, { -30837, 10, -4 }, { 8836, 10, -4 }, { -36597, 10, -4 }, { 9089, 10, -4 }, { -40067, 10, -4 }, { 37068, 10, -4 }, { 12814, 10, -4 }, { 551, 10, -3 }, { 12961, 10, -4 }, { 16683, 10, -4 }, { 5659, 10, -4 }, { 9384, 10, -4 }, { 12735, 10, -4 }, { -1342, 10, -4 }, { 6149, 10, -4 }, { 20166, 10, -4 }, { 13687, 10, -4 }, { 14052, 10, -4 }, { 27843, 10, -4 }, { 35866, 10, -4 }, { 22234, 10, -4 }, { -21223, 10, -4 }, { -33784, 10, -4 }, { 16773, 10, -4 }, { 11045, 10, -4 }, { -43921, 10, -4 }, { -50055, 10, -4 }, { 42696, 10, -4 }, { 30503, 10, -4 }, { 44203, 10, -4 }, { 256, 10, -3 }, { 15848, 10, -4 }, { 26176, 10, -4 }, { 1801, 10, -3 }, { 8928, 10, -4 }, { 2867, 10, -4 }, { 9498, 10, -4 } }, z { { -3098, 10, -4 }, { 6805, 10, -4 }, { 1089, 10, -3 }, { -544, 10, -4 }, { 2449, 10, -4 }, { -431, 10, -4 }, { 2378, 10, -4 }, { 6825, 10, -4 }, { 397, 10, -3 }, { -7584, 10, -4 }, { 1005, 10, -4 }, { 828, 10, -4 }, { -5163, 10, -4 }, { 4608, 10, -4 }, { -3877, 10, -4 }, { 3097, 10, -4 }, { -6833, 10, -4 }, { -3078, 10, -4 }, { -8947, 10, -4 }, { 13993, 10, -4 }, { -10128, 10, -4 }, { -20733, 10, -4 }, { 12813, 10, -4 }, { 753, 10, -4 }, { 18694, 10, -4 }, { 15639, 10, -4 }, { -8423, 10, -4 }, { -5081, 10, -4 }, { 997, 10, -3 }, { 7965, 10, -4 }, { 12109, 10, -4 }, { -11704, 10, -4 }, { -15655, 10, -4 }, { 306, 10, -3 }, { -7537, 10, -4 }, { -1324, 10, -4 }, { 15074, 10, -4 }, { -5258, 10, -4 }, { -10482, 10, -4 }, { -11493, 10, -4 }, { 828, 10, -4 }, { 4762, 10, -4 }, { 23427, 10, -4 }, { -19447, 10, -4 }, { -1887, 10, -3 }, { -29717, 10, -4 }, { -23084, 10, -4 }, { 21282, 10, -4 }, { -163, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00B141D300000001" }, { 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 { 439842, 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 { 30539, 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 { "10411042 1 17692247852465986511", "105312 117 18411699885496228469", "11796584 16 18272658957200930414", "12107183 9 18263352600182965770", "12236239 1 18042964475182340330", "12293681 160 17775280518052415953", "12390115 104 18201452367465827219", "12403259 118 18040725779087074017", "12597179 24 18202005399928390095", "12788726 201 18192144009210166131", "13540713 4 18267042582712766659", "14294032 229 18339655520405828411", "14747282 540 17970351420876615189", "16087824 20 18340766057917312775", "167882 2 18195528095641689827", "17539 30 18056188314261835567", "17844677 252 18126852822893320640", "17980427 23 17603875503173119405", "20554085 129 17916282983987510411", "20642791 105 18340483477867098723", "20715895 44 18338235964172669008", "21033650 10 18193866901349677300", "21065201 7 18129951212390520370", "21859007 373 18116711803390173556", "22182313 1 17345496918875448846", "23557571 272 17916039017282026262", "23559900 14 17988100936774079798", "268830 7 17023181690915938228", "2838139 119 18335133185757352421", "4015057 19 16128370531790713504", "53917941 68 18272079505434382199", "559249 180 18411417332804863050", "573450 72 18337949121135412274", "6327066 14 18336543833500736061", "633830 44 17603590772484506594", "77188 2 17402327574213033335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 48306, 10, -2 }, { 1515, 10, -2 }, { 444, 10, -2 }, { 12, 10, -1 }, { 168, 10, -2 }, { 302, 10, -2 }, { 21, 10, -2 }, { -1898, 10, -2 }, { 43, 10, -2 }, { -97, 10, -1 }, { 153, 10, -2 }, { 134, 10, -2 }, { -48, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1031703, 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 { 2708, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 339, 107, 54, 96, 509, 15, 127, 167, 461, 353, 104, 59, 276, 124, 487, 195, 172, 158, 153, 346, 156, 89, 252, 33, 592, 351, 633, 457, 88, 341, 627, 603, 36, 166, 556, 225, 67, 682, 427, 477, 196, 137, 623, 365, 57, 141, 185, 584, 73, 7, 132, 498, 157, 591, 242, 228, 17, 315, 426, 245, 293, 567, 311, 679, 626, 9, 142, 82, 117, 420, 263, 136, 529, 78, 113, 489, 316, 243, 536, 116, 615, 66, 80, 643, 139, 291, 249, 634, 112, 637, 119, 183, 165, 134, 32, 16, 163, 247, 42, 253, 22, 575, 201, 396, 24, 74, 303, 310, 254, 379, 145, 394, 251, 502, 542, 45, 422, 358, 19, 335, 402, 4, 106, 192, 99, 27, 135, 613, 261, 28, 514, 109, 40, 220, 505, 108, 191, 18, 417, 65, 179, 222, 539, 26, 620, 140, 636, 383, 37, 552, 285, 638, 53, 214, 644, 409, 64, 255, 71, 62, 343, 20, 69, 194, 123, 439, 334, 295, 2, 14, 550, 92, 84, 328, 499, 532, 169, 180, 369 } } } } }, 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 { "28", "1 -0.57", "11 0.6", "12 -0.15", "13 -0.15", "14 0.2", "15 -0.15", "16 -0.14", "17 -0.15", "19 -0.14", "2 0.05", "20 -0.15", "21 -0.15", "22 0.14", "23 -0.15", "24 -0.15", "29 0.15", "3 0.26", "34 0.15", "35 0.15", "38 0.15", "39 0.15", "43 0.15", "44 0.15", "48 0.15", "49 0.15", "5 -0.15", "7 -0.09", "8 -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 { 7, 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 { "6", "1 1 acceptor", "1 18 hydrophobe", "1 2 cation", "5 2 5 6 7 8 rings", "6 16 19 20 21 23 24 rings", "6 5 6 12 13 15 17 rings" } } }, count { heavy-atom 24, 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 2 } } }