PC-Compounds ::= { { id { id cid 3152850 }, 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 }, element { o, o, o, o, o, 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, 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, 4, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 10, 11, 11, 12, 12, 13, 14, 15, 18, 18, 19, 19, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 30, 30, 30, 31, 31, 31 }, aid2 { 13, 19, 16, 17, 29, 30, 29, 8, 14, 34, 9, 15, 35, 16, 36, 17, 37, 11, 12, 13, 32, 14, 16, 15, 17, 18, 21, 22, 20, 33, 20, 23, 38, 39, 40, 41, 42, 43, 44, 24, 25, 26, 45, 27, 46, 28, 29, 28, 47, 48, 31, 49, 50, 51, 52, 53 }, order { single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { -1745, 10, -4 }, { 1087, 10, -3 }, { 37099, 10, -4 }, { -42159, 10, -4 }, { -60865, 10, -4 }, { 14508, 10, -4 }, { 56419, 10, -4 }, { 10911, 10, -4 }, { 5537, 10, -3 }, { 20496, 10, -4 }, { 17623, 10, -4 }, { 34875, 10, -4 }, { 1121, 10, -3 }, { 18182, 10, -4 }, { 44304, 10, -4 }, { 12763, 10, -4 }, { 42168, 10, -4 }, { 13866, 10, -4 }, { -8051, 10, -4 }, { 1113, 10, -4 }, { 21881, 10, -4 }, { 4299, 10, -3 }, { -22392, 10, -4 }, { -2896, 10, -3 }, { -29894, 10, -4 }, { -42895, 10, -4 }, { -43829, 10, -4 }, { -50329, 10, -4 }, { -49678, 10, -4 }, { -4779, 10, -3 }, { -3806, 10, -3 }, { 17649, 10, -4 }, { 23418, 10, -4 }, { 11627, 10, -4 }, { 65245, 10, -4 }, { 7779, 10, -4 }, { 63325, 10, -4 }, { -965, 10, -4 }, { 30603, 10, -4 }, { 24343, 10, -4 }, { 13595, 10, -4 }, { 49414, 10, -4 }, { 32751, 10, -4 }, { 46005, 10, -4 }, { -23255, 10, -4 }, { -25132, 10, -4 }, { -49621, 10, -4 }, { -61193, 10, -4 }, { -57247, 10, -4 }, { -49643, 10, -4 }, { -42048, 10, -4 }, { -35974, 10, -4 }, { -28484, 10, -4 } }, y { { -823, 10, -3 }, { 1521, 10, -4 }, { -8776, 10, -4 }, { 1669, 10, -3 }, { 6483, 10, -4 }, { 33204, 10, -4 }, { -6969, 10, -4 }, { 2491, 10, -3 }, { -9422, 10, -4 }, { 411, 10, -4 }, { 1267, 10, -3 }, { -3042, 10, -4 }, { -11287, 10, -4 }, { 25854, 10, -4 }, { -2925, 10, -4 }, { 1187, 10, -3 }, { -7418, 10, -4 }, { -239, 10, -2 }, { -19801, 10, -4 }, { -29739, 10, -4 }, { 32665, 10, -4 }, { 1087, 10, -4 }, { -19177, 10, -4 }, { -7242, 10, -4 }, { -3051, 10, -3 }, { -6646, 10, -4 }, { -29913, 10, -4 }, { -17981, 10, -4 }, { 5791, 10, -4 }, { 29563, 10, -4 }, { 40258, 10, -4 }, { 3026, 10, -4 }, { -28821, 10, -4 }, { 42875, 10, -4 }, { -5119, 10, -4 }, { 28485, 10, -4 }, { -12431, 10, -4 }, { -39959, 10, -4 }, { 391, 10, -2 }, { 25552, 10, -4 }, { 38878, 10, -4 }, { 9693, 10, -4 }, { 3833, 10, -4 }, { -7152, 10, -4 }, { 1614, 10, -4 }, { -39955, 10, -4 }, { -38736, 10, -4 }, { -17682, 10, -4 }, { 30627, 10, -4 }, { 305, 10, -2 }, { 50249, 10, -4 }, { 39321, 10, -4 }, { 39181, 10, -4 } }, z { { -2917, 10, -4 }, { 22915, 10, -4 }, { 17557, 10, -4 }, { -233, 10, -3 }, { -11035, 10, -4 }, { 10966, 10, -4 }, { -1043, 10, -3 }, { 21056, 10, -4 }, { 2852, 10, -4 }, { -5779, 10, -4 }, { 2607, 10, -4 }, { -5777, 10, -4 }, { -2355, 10, -4 }, { 14, 10, -4 }, { -15365, 10, -4 }, { 1675, 10, -3 }, { 6551, 10, -4 }, { 1063, 10, -4 }, { 406, 10, -4 }, { 2947, 10, -4 }, { -12676, 10, -4 }, { -29622, 10, -4 }, { 542, 10, -4 }, { -2611, 10, -4 }, { 3827, 10, -4 }, { -248, 10, -3 }, { 3958, 10, -4 }, { 806, 10, -4 }, { -5776, 10, -4 }, { -5074, 10, -4 }, { -588, 10, -4 }, { -16067, 10, -4 }, { 213, 10, -3 }, { 1054, 10, -3 }, { -14975, 10, -4 }, { 2998, 10, -3 }, { 8318, 10, -4 }, { 5789, 10, -4 }, { -11139, 10, -4 }, { -20607, 10, -4 }, { -1623, 10, -3 }, { -31756, 10, -4 }, { -3229, 10, -3 }, { -36174, 10, -4 }, { -5324, 10, -4 }, { 6332, 10, -4 }, { 6522, 10, -4 }, { 984, 10, -4 }, { 354, 10, -4 }, { -1583, 10, -3 }, { -2551, 10, -4 }, { 10121, 10, -4 }, { -5791, 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 "00301BD200000001" }, { 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 { 813538, 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 { 64138, 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 { "10439779 11 18266725910051057105", "11273773 38 18119250554507075445", "11513181 2 17983012546667416285", "12107183 9 17827065221586195634", "12596602 18 16081094796762721795", "13134695 92 16702026421711069002", "13782708 43 17915468409608709991", "14466204 15 18410285887425179026", "14931854 50 18198336261471793461", "15001296 14 18115026428449076709", "15163728 17 16958740590149377132", "15238133 3 18334007268464457690", "1601671 61 18410009901632943654", "16067690 210 15358814480148463197", "16992727 255 18263095344289694292", "17844677 252 18263649618134662591", "21033648 29 17703490156415661610", "21033650 10 18117871882615395182", "21279426 13 18269277867849418526", "22121540 332 18129088082815108428", "221357 26 18271528688684522375", "23536364 44 18057903375832272573", "23559900 14 18412256268581894867", "24893992 56 18410570662028341097", "3052486 1 18338795607206760688", "340366 18 17631456829069576222", "3411729 13 17981882253621251376", "350125 39 18409733997524241003", "46194498 28 17985562270876886263", "508706 21 18412535501696537737", "6086070 43 18339624720789777735", "6823239 73 18338792416083041457" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 58869, 10, -2 }, { 1234, 10, -2 }, { 442, 10, -2 }, { 163, 10, -2 }, { 578, 10, -2 }, { 312, 10, -2 }, { 5, 10, -2 }, { -8, 10, -2 }, { 431, 10, -2 }, { 447, 10, -2 }, { -55, 10, -2 }, { -244, 10, -2 }, { 66, 10, -2 }, { 7, 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 { 1296329, 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 { 3205, 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, 212, 89, 298, 239, 30, 41, 176, 119, 110, 134, 135, 114, 191, 250, 297, 267, 183, 165, 116, 228, 147, 251, 180, 153, 68, 93, 113, 256, 124, 206, 49, 260, 155, 172, 106, 221, 244, 273, 229, 128, 284, 57, 190, 285, 62, 156, 60, 185, 277, 208, 171, 33, 236, 94, 288, 159, 167, 174, 178, 58, 266, 261, 158, 279, 234, 181, 291, 281, 258, 248, 163, 108, 182, 249, 103, 84, 216, 290, 142, 78, 272, 173, 104, 149, 143, 263, 5, 219, 214, 95, 91, 222, 125, 247, 107, 269, 96, 85, 283, 241, 252, 52, 231, 127, 286, 13, 205, 111, 162, 220, 270, 100, 45, 292, 246, 70, 151, 179, 264, 81, 145, 235, 237, 56, 101, 217, 55, 262, 42, 19, 112, 152, 201, 102, 76, 295, 69, 51, 146, 257, 74, 35, 17, 131, 154, 86, 211, 287, 27, 218, 296, 187, 268, 170, 40, 184, 243, 204, 20, 197, 294, 225, 175, 276, 271, 120, 126, 24, 105, 188, 280, 168, 10, 123, 2, 232, 6, 90, 227, 39, 293, 259, 169, 138, 209, 130, 88, 129, 8, 79, 47, 207, 210, 50, 21, 37, 67, 71, 278, 63, 137, 36, 254, 150, 299, 194, 4, 97, 48, 75, 34, 77, 15, 72, 230, 109, 177, 133, 282, 164, 43, 240, 11, 3, 121, 7, 275, 192, 245, 140, 61, 157, 144, 223, 117, 26, 9, 92, 195, 198, 59, 14, 29, 136, 160, 242, 139, 31, 73, 54, 66, 80, 44, 255, 148, 215, 83, 87, 233, 53, 18, 16, 166, 186, 122, 46, 265, 193, 98, 202, 199, 253, 189, 141, 32, 200, 213, 82, 22, 132, 203, 196, 64, 118, 274, 99, 226, 38, 224, 238, 12, 161, 23, 28, 65, 25, 289, 115 } } } } }, 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 { "40", "1 -0.28", "10 0.46", "11 -0.12", "12 -0.12", "13 -0.04", "14 -0.04", "15 -0.04", "16 0.62", "17 0.62", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 0.14", "22 0.14", "23 0.05", "24 -0.15", "25 -0.15", "26 0.09", "27 -0.15", "28 -0.15", "29 0.63", "3 -0.57", "30 0.28", "33 0.15", "34 0.4", "35 0.4", "36 0.37", "37 0.37", "38 0.15", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.57", "6 -0.52", "7 -0.52", "8 -0.41", "9 -0.41" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 donor", "1 9 donor", "5 1 13 18 19 20 rings", "5 6 8 11 14 16 rings", "5 7 9 12 15 17 rings", "6 23 24 25 26 27 28 rings" } } }, count { heavy-atom 31, 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 15 } } }