PC-Compounds ::= { { id { id cid 57395108 }, 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 }, element { s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 18, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 24, 25, 25, 26 }, aid2 { 3, 4, 5, 20, 17, 11, 12, 8, 17, 45, 9, 10, 17, 27, 13, 14, 28, 11, 29, 30, 12, 31, 32, 33, 34, 35, 36, 15, 37, 38, 16, 39, 40, 18, 41, 42, 19, 43, 44, 19, 46, 47, 48, 49, 21, 22, 23, 24, 25, 50, 26, 51, 52, 53, 54, 26, 55, 56 }, order { double, double, 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, single, single, single, single, double, 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, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { -3537, 10, -3 }, { 18565, 10, -4 }, { -36446, 10, -4 }, { -38912, 10, -4 }, { -19587, 10, -4 }, { 321, 10, -2 }, { 8466, 10, -4 }, { 44814, 10, -4 }, { 3449, 10, -4 }, { -2701, 10, -4 }, { -9063, 10, -4 }, { -15104, 10, -4 }, { 50381, 10, -4 }, { 54027, 10, -4 }, { 65188, 10, -4 }, { 62179, 10, -4 }, { 20071, 10, -4 }, { 74264, 10, -4 }, { 75422, 10, -4 }, { -44751, 10, -4 }, { -45421, 10, -4 }, { -51579, 10, -4 }, { -52919, 10, -4 }, { -38246, 10, -4 }, { -59079, 10, -4 }, { -59749, 10, -4 }, { 11674, 10, -4 }, { 42718, 10, -4 }, { 11262, 10, -4 }, { 1216, 10, -4 }, { -5482, 10, -4 }, { 778, 10, -4 }, { -12647, 10, -4 }, { -6789, 10, -4 }, { -12906, 10, -4 }, { -22794, 10, -4 }, { 4462, 10, -3 }, { 48478, 10, -4 }, { 47977, 10, -4 }, { 60848, 10, -4 }, { 66865, 10, -4 }, { 67989, 10, -4 }, { 64596, 10, -4 }, { 5634, 10, -3 }, { 32215, 10, -4 }, { 70888, 10, -4 }, { 84337, 10, -4 }, { 80876, 10, -4 }, { 81663, 10, -4 }, { -51259, 10, -4 }, { -53565, 10, -4 }, { -39396, 10, -4 }, { -42417, 10, -4 }, { -27484, 10, -4 }, { -64397, 10, -4 }, { -6559, 10, -3 } }, y { { -16073, 10, -4 }, { 15386, 10, -4 }, { -21509, 10, -4 }, { -23977, 10, -4 }, { -9762, 10, -4 }, { -137, 10, -3 }, { -2429, 10, -4 }, { 3644, 10, -4 }, { -12809, 10, -4 }, { 735, 10, -3 }, { -1987, 10, -3 }, { -35, 10, -4 }, { 13842, 10, -4 }, { -8018, 10, -4 }, { 17141, 10, -4 }, { -13797, 10, -4 }, { 4988, 10, -4 }, { 7502, 10, -4 }, { -6476, 10, -4 }, { -1131, 10, -4 }, { 657, 10, -3 }, { 293, 10, -3 }, { 18329, 10, -4 }, { 2494, 10, -4 }, { 14691, 10, -4 }, { 2239, 10, -3 }, { -7553, 10, -4 }, { 9022, 10, -4 }, { -20233, 10, -4 }, { -7938, 10, -4 }, { 13453, 10, -4 }, { 14306, 10, -4 }, { -26694, 10, -4 }, { -25745, 10, -4 }, { -5364, 10, -4 }, { 7428, 10, -4 }, { 23127, 10, -4 }, { 10551, 10, -4 }, { -16075, 10, -4 }, { -4813, 10, -4 }, { 27158, 10, -4 }, { 17672, 10, -4 }, { -24207, 10, -4 }, { -14115, 10, -4 }, { -9687, 10, -4 }, { 6724, 10, -4 }, { 11838, 10, -4 }, { -5911, 10, -4 }, { -1251, 10, -3 }, { -2837, 10, -4 }, { 24453, 10, -4 }, { 10104, 10, -4 }, { -6717, 10, -4 }, { 1493, 10, -4 }, { 17856, 10, -4 }, { 31546, 10, -4 } }, z { { 2645, 10, -4 }, { -10006, 10, -4 }, { 16007, 10, -4 }, { -8942, 10, -4 }, { 443, 10, -4 }, { -1186, 10, -4 }, { 2234, 10, -4 }, { -5991, 10, -4 }, { -782, 10, -3 }, { 591, 10, -3 }, { -2694, 10, -4 }, { 10837, 10, -4 }, { 3994, 10, -4 }, { -9709, 10, -4 }, { 2322, 10, -4 }, { 185, 10, -3 }, { -3643, 10, -4 }, { 995, 10, -3 }, { 3968, 10, -4 }, { 2109, 10, -4 }, { -9501, 10, -4 }, { 13575, 10, -4 }, { -9648, 10, -4 }, { -21953, 10, -4 }, { 1343, 10, -3 }, { 1818, 10, -4 }, { 11403, 10, -4 }, { -15337, 10, -4 }, { -9849, 10, -4 }, { -17408, 10, -4 }, { -2787, 10, -4 }, { 13644, 10, -4 }, { -10469, 10, -4 }, { 6275, 10, -4 }, { 20163, 10, -4 }, { 12939, 10, -4 }, { 2853, 10, -4 }, { 14298, 10, -4 }, { -14082, 10, -4 }, { -17689, 10, -4 }, { 6482, 10, -4 }, { -8259, 10, -4 }, { -652, 10, -4 }, { 11117, 10, -4 }, { 4648, 10, -4 }, { 20361, 10, -4 }, { 1035, 10, -3 }, { -5536, 10, -4 }, { 10681, 10, -4 }, { 2277, 10, -3 }, { -18603, 10, -4 }, { -29771, 10, -4 }, { -26111, 10, -4 }, { -20421, 10, -4 }, { 22355, 10, -4 }, { 1705, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "036BC7A400000003" }, { 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 { 487945, 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 { 3554, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10165383 225 18410576142417517641", "10299344 5 13262401046882051168", "10554248 39 17918278649812298916", "10835480 77 18342733061852543200", "11089746 13 17775279482943905440", "11315181 36 11887951056260181051", "12236239 1 18411138069709676154", "12616971 3 17167869689751978812", "13533116 47 17632296727874141878", "13782708 43 7925644297584283872", "14251752 14 18335700529329799168", "14251764 18 18408605885202708879", "14849402 71 14924814300896301174", "14856354 85 15285649797885563579", "14955137 171 11530487730931147262", "15021287 119 17385445448634440981", "15183329 4 16877657972604954170", "15348495 7 18187930642076229208", "15352257 5 12251904785142591952", "15799311 1 13912610429111289976", "17093844 174 18342453759590850571", "18927931 339 11167943580625201801", "20281389 69 18408606959034223161", "20511986 3 17988914592347746566", "20621476 66 18411704266331520377", "21033648 29 18271795874173222800", "21130935 74 18409164446501803562", "21279426 13 18343590616144102422", "21756936 100 18131636652320830689", "21859007 373 18336260137999559876", "220451 1 17458062664632783978", "23081809 10 18187086204329799646", "23198884 109 18343580738178030149", "23402539 116 17918276458508298997", "23522609 53 15719977738633665558", "23559900 14 17989481952826159160", "2838139 119 18412822473656601877", "3009799 131 17418371372389766952", "32027 91 17272877336888735606", "4073 2 18114186384517059186", "4169191 19 17917147338146923872", "4325135 7 10015577307525031984", "444769 64 18261109643121165650", "445580 167 10231744609735592378", "504843 32 17632856464459193671", "5104073 3 18115310106521983288", "5385378 56 18189338974299983915", "6328613 192 18342737425269998520", "7226269 152 18273496749831074177", "9995097 60 18335421253387095030", "9996256 80 11097855190247971136", "999808 66 9007051388113860221" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51135, 10, -2 }, { 2092, 10, -2 }, { 217, 10, -2 }, { 135, 10, -2 }, { 2585, 10, -2 }, { 34, 10, -2 }, { 19, 10, -2 }, { -695, 10, -2 }, { -302, 10, -2 }, { -189, 10, -2 }, { -5, 10, -2 }, { -17, 10, -1 }, { -4, 10, -2 }, { 47, 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 { 1045193, 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 { 2939, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 194, 120, 88, 196, 248, 201, 138, 72, 165, 156, 218, 136, 141, 152, 284, 101, 173, 209, 315, 71, 122, 247, 187, 231, 255, 277, 76, 80, 20, 304, 306, 243, 322, 238, 124, 130, 246, 232, 257, 82, 47, 302, 149, 64, 142, 174, 235, 207, 249, 90, 162, 299, 221, 200, 167, 59, 137, 292, 275, 270, 240, 154, 107, 43, 316, 321, 297, 110, 266, 239, 208, 296, 197, 271, 269, 268, 144, 320, 276, 298, 91, 267, 56, 180, 166, 157, 288, 40, 282, 135, 169, 147, 291, 289, 301, 186, 93, 309, 205, 10, 305, 163, 283, 265, 133, 258, 57, 222, 129, 37, 159, 314, 148, 202, 212, 4, 54, 319, 79, 140, 87, 170, 7, 273, 143, 145, 210, 81, 65, 206, 241, 198, 160, 307, 118, 75, 237, 32, 25, 213, 26, 245, 184, 278, 119, 171, 242, 73, 97, 21, 98, 227, 230, 191, 92, 115, 15, 203, 132, 285, 272, 224, 126, 78, 95, 310, 303, 264, 146, 185, 281, 94, 58, 111, 29, 192, 219, 28, 183, 251, 217, 204, 318, 116, 5, 193, 195, 63, 33, 86, 125, 295, 62, 308, 46, 100, 182, 109, 176, 226, 294, 139, 53, 287, 68, 8, 102, 112, 113, 60, 181, 290, 52, 311, 89, 151, 128, 262, 70, 42, 131, 225, 41, 121, 12, 214, 69, 127, 179, 105, 84, 263, 14, 11, 215, 211, 30, 161, 67, 260, 158, 229, 16, 22, 280, 317, 261, 103, 252, 49, 134, 44, 24, 190, 164, 48, 50, 236, 254, 274, 220, 74, 35, 9, 155, 13, 253, 175, 312, 39, 168, 286, 114, 123, 178, 55, 85, 233, 2, 244, 18, 177, 77, 216, 228, 188, 300, 1, 45, 27, 104, 256, 106, 31, 51, 189, 61, 250, 150, 153, 99, 66, 83, 38, 34, 259, 234, 17, 293, 108, 172, 36, 279, 199, 23, 117, 313, 6, 96, 19, 223 } } } } }, 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 { "23", "1 1.45", "11 0.36", "12 0.36", "17 0.57", "2 -0.57", "20 -0.01", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.14", "25 -0.15", "26 -0.15", "3 -0.65", "4 -0.65", "45 0.37", "5 -0.85", "50 0.15", "51 0.15", "55 0.15", "56 0.15", "6 -0.73", "7 0.06", "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 { 76, 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 { "7", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "6 20 21 22 23 25 26 rings", "6 5 7 9 10 11 12 rings", "7 8 13 14 15 16 18 19 rings" } } }, count { heavy-atom 26, 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 } } }