PC-Compounds ::= { { id { id cid 55804155 }, 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 }, element { br, s, s, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 25 }, aid2 { 24, 4, 5, 7, 15, 15, 21, 14, 12, 13, 14, 16, 35, 10, 11, 14, 26, 12, 27, 28, 13, 29, 30, 31, 32, 33, 34, 17, 18, 20, 19, 36, 22, 23, 21, 37, 24, 38, 39, 25, 40, 41, 42, 43, 25, 44 }, order { single, double, double, single, single, single, single, double, 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, double, single, double, single, single, double, 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 }, conformers { { x { { -6884, 10, -3 }, { 42933, 10, -4 }, { 56868, 10, -4 }, { 45492, 10, -4 }, { 4834, 10, -3 }, { -1915, 10, -3 }, { 26032, 10, -4 }, { -23737, 10, -4 }, { -1171, 10, -4 }, { 3748, 10, -4 }, { 6949, 10, -4 }, { 18751, 10, -4 }, { 21898, 10, -4 }, { -15677, 10, -4 }, { 48066, 10, -4 }, { -37879, 10, -4 }, { 46468, 10, -4 }, { -44604, 10, -4 }, { 52551, 10, -4 }, { -45101, 10, -4 }, { 58566, 10, -4 }, { -58551, 10, -4 }, { -37132, 10, -4 }, { -59048, 10, -4 }, { -65772, 10, -4 }, { 183, 10, -4 }, { -1598, 10, -4 }, { 1517, 10, -4 }, { 5102, 10, -4 }, { 3833, 10, -4 }, { 20749, 10, -4 }, { 21857, 10, -4 }, { 27301, 10, -4 }, { 24076, 10, -4 }, { -19029, 10, -4 }, { 41335, 10, -4 }, { 52547, 10, -4 }, { -40506, 10, -4 }, { 63884, 10, -4 }, { -63951, 10, -4 }, { -30907, 10, -4 }, { -30837, 10, -4 }, { -43914, 10, -4 }, { -76634, 10, -4 } }, y { { -22195, 10, -4 }, { -12143, 10, -4 }, { 2938, 10, -4 }, { -12331, 10, -4 }, { -22363, 10, -4 }, { -18013, 10, -4 }, { -11004, 10, -4 }, { 4518, 10, -4 }, { -2872, 10, -4 }, { -4406, 10, -4 }, { -11746, 10, -4 }, { -1849, 10, -4 }, { -9052, 10, -4 }, { -6515, 10, -4 }, { 356, 10, -3 }, { 4985, 10, -4 }, { 16472, 10, -4 }, { 16906, 10, -4 }, { 2598, 10, -3 }, { -667, 10, -3 }, { 19973, 10, -4 }, { 17172, 10, -4 }, { 29543, 10, -4 }, { -6406, 10, -4 }, { 5515, 10, -4 }, { 7556, 10, -4 }, { 2526, 10, -4 }, { -14523, 10, -4 }, { -22355, 10, -4 }, { -10061, 10, -4 }, { 8595, 10, -4 }, { -3616, 10, -4 }, { -16022, 10, -4 }, { 1172, 10, -4 }, { 13301, 10, -4 }, { 19047, 10, -4 }, { 36678, 10, -4 }, { -16208, 10, -4 }, { 24774, 10, -4 }, { 26372, 10, -4 }, { 32309, 10, -4 }, { 28413, 10, -4 }, { 37936, 10, -4 }, { 5891, 10, -4 } }, z { { 5833, 10, -4 }, { -6855, 10, -4 }, { 14037, 10, -4 }, { -21091, 10, -4 }, { 1841, 10, -4 }, { 5128, 10, -4 }, { -424, 10, -3 }, { 126, 10, -4 }, { 1909, 10, -4 }, { -12493, 10, -4 }, { 11352, 10, -4 }, { -1351, 10, -3 }, { 9967, 10, -4 }, { 2629, 10, -4 }, { -639, 10, -4 }, { -65, 10, -4 }, { -5165, 10, -4 }, { -2757, 10, -4 }, { 3529, 10, -4 }, { 2496, 10, -4 }, { 14368, 10, -4 }, { -2887, 10, -4 }, { -5545, 10, -4 }, { 2363, 10, -4 }, { -329, 10, -4 }, { 5086, 10, -4 }, { -191, 10, -2 }, { -16141, 10, -4 }, { 9201, 10, -4 }, { 21732, 10, -4 }, { -10975, 10, -4 }, { -23852, 10, -4 }, { 16456, 10, -4 }, { 13232, 10, -4 }, { -187, 10, -3 }, { -14336, 10, -4 }, { 1896, 10, -4 }, { 4651, 10, -4 }, { 22462, 10, -4 }, { -4965, 10, -4 }, { 3029, 10, -4 }, { -14435, 10, -4 }, { -7444, 10, -4 }, { -47, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035380FB00000006" }, { 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 { 552811, 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 { 40614, 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 { "10 15 18336263539101513456", "10638233 991 16200432498416526577", "11991303 11 17489582402772999951", "12236239 1 17894634729972039367", "12596602 18 18334856113021140195", "12616971 3 17775273937930260190", "12633257 1 15068631490955395360", "12730499 353 18059859480460064038", "13073987 5 18335419054342688539", "13533116 47 18188208698306854258", "13692114 37 17676489496501384834", "13911987 19 16988848310292462517", "14251732 16 18411419544470017931", "14251764 18 17240483628600565012", "14461889 52 18336546126591240466", "14739800 52 18262223469933273888", "14840074 17 15698281118548479289", "14933364 13 18413109459112932145", "15419008 145 18115570558214535648", "15510800 12 11603356739508915272", "15537594 2 13902195863515164797", "15799311 1 15051733084084750813", "17844677 252 18340774745073831880", "1813 80 13973679516430227624", "20157964 124 18202283598193076478", "20511986 3 17676756579922640037", "20567600 234 18337670927133920356", "21315763 129 18408039598302525452", "21315764 268 18334853887996543876", "21521721 280 17846786238578191795", "21641784 216 16343434937601658472", "23081809 10 16950289498595570903", "23559900 14 18199753553324173438", "23569914 2 17691071133862837816", "249057 3 17917994963101660110", "2838139 119 18200580488989220400", "2916195 48 18410008844954794961", "34797466 226 18131358517815839454", "4072396 5 15864066577000776514", "4073 2 18041002885971515642", "4340502 62 18335699464304861226", "44317340 157 17989207053396736374", "5104073 3 18114182982612427385", "5109719 28 18266748067650687584", "5283173 99 18339644438551986937", "653340 110 17897156923230529820" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 50056, 10, -2 }, { 1967, 10, -2 }, { 261, 10, -2 }, { 125, 10, -2 }, { 956, 10, -2 }, { 114, 10, -2 }, { 19, 10, -2 }, { 327, 10, -2 }, { -302, 10, -2 }, { 53, 10, -2 }, { -7, 10, -2 }, { -195, 10, -2 }, { -2, 10, -1 }, { 216, 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 { 1021029, 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 { 2938, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 6, 230, 197, 102, 56, 198, 236, 68, 169, 88, 69, 262, 138, 192, 290, 38, 291, 274, 135, 191, 280, 82, 247, 219, 288, 43, 63, 232, 204, 229, 240, 47, 1, 159, 70, 122, 286, 20, 242, 95, 92, 250, 115, 24, 90, 259, 41, 244, 158, 246, 237, 127, 249, 139, 10, 258, 218, 104, 85, 147, 32, 59, 46, 196, 132, 107, 66, 284, 266, 153, 179, 60, 51, 62, 52, 193, 268, 265, 103, 260, 133, 136, 128, 261, 277, 167, 223, 108, 105, 58, 252, 199, 208, 4, 100, 189, 65, 184, 234, 55, 253, 272, 235, 64, 118, 215, 255, 177, 194, 287, 130, 93, 202, 190, 187, 154, 35, 84, 226, 211, 126, 87, 2, 141, 79, 220, 9, 99, 238, 156, 113, 5, 26, 171, 30, 152, 245, 186, 270, 17, 114, 8, 125, 96, 116, 110, 209, 267, 200, 57, 176, 78, 282, 292, 15, 109, 148, 227, 224, 217, 285, 228, 173, 271, 33, 50, 172, 221, 42, 134, 180, 206, 45, 101, 14, 72, 225, 80, 27, 243, 257, 213, 239, 19, 142, 264, 34, 144, 278, 162, 207, 18, 256, 233, 77, 231, 7, 160, 181, 157, 205, 182, 216, 145, 212, 37, 263, 170, 165, 188, 21, 269, 81, 149, 178, 121, 183, 124, 29, 289, 131, 276, 129, 281, 117, 48, 119, 61, 44, 86, 146, 12, 248, 23, 164, 168, 13, 174, 40, 175, 241, 273, 28, 279, 22, 201, 67, 36, 97, 16, 251, 11, 53, 155, 54, 75, 254, 98, 185, 123, 94, 163, 71, 111, 222, 83, 275, 89, 143, 293, 210, 151, 3, 203, 137, 73, 49, 106, 91, 161, 140, 166, 283, 150, 112, 74, 120, 31, 195, 39, 76, 25, 214 } } } } }, 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 { "30", "1 -0.11", "12 0.36", "13 0.36", "14 0.57", "15 -0.02", "16 0.12", "17 -0.15", "18 -0.14", "19 -0.15", "2 1.5", "20 -0.15", "21 -0.11", "22 -0.15", "23 0.14", "24 0.11", "25 -0.15", "3 -0.08", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "5 -0.65", "6 -0.57", "7 -0.85", "8 -0.55", "9 0.06" } }, { 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 { 62, 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 hydrophobe", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 3 15 17 19 21 rings", "6 16 18 20 22 24 25 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 3 } } }