PC-Compounds ::= { { id { id cid 67553373 }, 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, 57, 58 }, element { cl, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 21, 21, 22, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31 }, aid2 { 30, 13, 20, 8, 13, 37, 12, 21, 46, 20, 24, 25, 12, 23, 9, 12, 32, 17, 18, 33, 11, 13, 16, 34, 14, 35, 36, 15, 22, 19, 20, 19, 38, 39, 40, 41, 42, 43, 44, 45, 23, 28, 47, 48, 49, 29, 26, 50, 51, 27, 52, 53, 27, 54, 55, 30, 56, 31, 57, 31, 58 }, order { single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 4, top 9, bottom 12, below 32, parity any, type tetrahedral }, tetrahedral { center 10, above 11, top 13, bottom 16, below 34, 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, 56, 57, 58 }, conformers { { x { { -90861, 10, -4 }, { 10648, 10, -4 }, { 63182, 10, -4 }, { -7364, 10, -4 }, { -39876, 10, -4 }, { 57517, 10, -4 }, { -3557, 10, -3 }, { -15969, 10, -4 }, { -12722, 10, -4 }, { 11925, 10, -4 }, { 21094, 10, -4 }, { -30451, 10, -4 }, { 5244, 10, -4 }, { 35731, 10, -4 }, { 40684, 10, -4 }, { 19073, 10, -4 }, { -15419, 10, -4 }, { -20933, 10, -4 }, { 32359, 10, -4 }, { 54767, 10, -4 }, { -51877, 10, -4 }, { 43399, 10, -4 }, { -48926, 10, -4 }, { 71104, 10, -4 }, { 47996, 10, -4 }, { 69426, 10, -4 }, { 56664, 10, -4 }, { -64669, 10, -4 }, { -59227, 10, -4 }, { -74801, 10, -4 }, { -72149, 10, -4 }, { -13878, 10, -4 }, { -208, 10, -3 }, { 4298, 10, -4 }, { 20869, 10, -4 }, { 17113, 10, -4 }, { -10645, 10, -4 }, { 13242, 10, -4 }, { -26022, 10, -4 }, { -12378, 10, -4 }, { -9709, 10, -4 }, { -31604, 10, -4 }, { -17518, 10, -4 }, { -19717, 10, -4 }, { 37157, 10, -4 }, { -38311, 10, -4 }, { 42771, 10, -4 }, { 54, 10, -1 }, { 39245, 10, -4 }, { 74769, 10, -4 }, { 77586, 10, -4 }, { 43253, 10, -4 }, { 40433, 10, -4 }, { 77511, 10, -4 }, { 53054, 10, -4 }, { -66576, 10, -4 }, { -57266, 10, -4 }, { -80135, 10, -4 } }, y { { -2645, 10, -4 }, { 2716, 10, -4 }, { -16238, 10, -4 }, { -2329, 10, -4 }, { 8556, 10, -4 }, { 4565, 10, -4 }, { -3796, 10, -4 }, { 8615, 10, -4 }, { 21515, 10, -4 }, { -1653, 10, -3 }, { -2297, 10, -3 }, { 4229, 10, -4 }, { -4317, 10, -4 }, { -1877, 10, -3 }, { -12683, 10, -4 }, { -11978, 10, -4 }, { 19741, 10, -4 }, { 33448, 10, -4 }, { -10317, 10, -4 }, { -8332, 10, -4 }, { 2951, 10, -4 }, { -22418, 10, -4 }, { -4713, 10, -4 }, { 9874, 10, -4 }, { 14421, 10, -4 }, { 23699, 10, -4 }, { 26214, 10, -4 }, { 3897, 10, -4 }, { -11929, 10, -4 }, { -3349, 10, -4 }, { -11128, 10, -4 }, { 10663, 10, -4 }, { 23869, 10, -4 }, { -23928, 10, -4 }, { -33867, 10, -4 }, { -21158, 10, -4 }, { -8581, 10, -4 }, { -9948, 10, -4 }, { 18057, 10, -4 }, { 28735, 10, -4 }, { 11358, 10, -4 }, { 32403, 10, -4 }, { 42697, 10, -4 }, { 34685, 10, -4 }, { -6949, 10, -4 }, { 14782, 10, -4 }, { -33199, 10, -4 }, { -1981, 10, -3 }, { -17178, 10, -4 }, { 9734, 10, -4 }, { 375, 10, -3 }, { 10572, 10, -4 }, { 16566, 10, -4 }, { 30763, 10, -4 }, { 35583, 10, -4 }, { 9981, 10, -4 }, { -18001, 10, -4 }, { -16709, 10, -4 } }, z { { 11231, 10, -4 }, { 11595, 10, -4 }, { -857, 10, -3 }, { -2262, 10, -4 }, { 9421, 10, -4 }, { -147, 10, -4 }, { -8549, 10, -4 }, { 1615, 10, -4 }, { -6405, 10, -4 }, { -2482, 10, -4 }, { 8059, 10, -4 }, { 513, 10, -4 }, { 3099, 10, -4 }, { 7508, 10, -4 }, { -3486, 10, -4 }, { -14816, 10, -4 }, { -21405, 10, -4 }, { -1309, 10, -4 }, { -15124, 10, -4 }, { -431, 10, -3 }, { 587, 10, -3 }, { 1995, 10, -3 }, { -5371, 10, -4 }, { -541, 10, -4 }, { 5004, 10, -4 }, { 4714, 10, -4 }, { 7778, 10, -4 }, { 11359, 10, -4 }, { -11636, 10, -4 }, { 4995, 10, -4 }, { -6299, 10, -4 }, { 12206, 10, -4 }, { -5103, 10, -4 }, { -5226, 10, -4 }, { 6644, 10, -4 }, { 18128, 10, -4 }, { -9575, 10, -4 }, { -23757, 10, -4 }, { -23541, 10, -4 }, { -26878, 10, -4 }, { -25522, 10, -4 }, { -3507, 10, -4 }, { -609, 10, -3 }, { 9503, 10, -4 }, { -24263, 10, -4 }, { 17236, 10, -4 }, { 21755, 10, -4 }, { 1929, 10, -3 }, { 28619, 10, -4 }, { -10847, 10, -4 }, { 5796, 10, -4 }, { 14074, 10, -4 }, { -2598, 10, -4 }, { 5887, 10, -4 }, { 11757, 10, -4 }, { 20136, 10, -4 }, { -20416, 10, -4 }, { -1114, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0406C85D00000002" }, { 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 { 542221, 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 { 50853, 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 { "10299344 5 17775287166397941143", "10838868 160 17986943232371511000", "11101153 10 18411136935253312641", "11374522 155 18194400224419484464", "11719270 70 14779543482928238346", "12516196 113 18334859407646099701", "13533116 47 17822850875590586386", "13914758 101 12396291548147263327", "14114211 68 15051468141033969660", "14251764 18 17632577167568217519", "14394314 77 18410014313229137849", "1454969 45 18201432601868231399", "14840074 17 18271800242012284765", "14849402 71 18059014003062822969", "14856354 85 16415480475950839111", "15276724 80 18411976940830213959", "15361156 5 17775562079208085751", "15721738 202 18131071523801100064", "19315092 285 17605820448784487800", "19315958 150 17703521995957564943", "19377110 9 18336263448838660994", "20105231 36 13758359993941705661", "21458453 9 18059293270542166731", "21521721 280 18342177790709771146", "23516275 137 17559700419476773223", "23522609 53 17703248272537046009", "249057 3 11600002163648740690", "2747138 104 18187376436528555513", "34797466 226 18060144223674629318", "3552219 110 18059586788839323569", "4073 2 18342461478080344851", "4093350 32 17775571944251897454", "4325135 7 18202565085753976302", "4340502 62 18113053848854186362", "46194498 28 17917717847336984694", "4625314 4 18272935990231832903", "5104073 3 17969779679435263584", "5372103 7 15481531201232756808" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 60817, 10, -2 }, { 2343, 10, -2 }, { 276, 10, -2 }, { 142, 10, -2 }, { 2021, 10, -2 }, { 143, 10, -2 }, { 19, 10, -2 }, { 34, 10, -2 }, { -494, 10, -2 }, { -393, 10, -2 }, { -19, 10, -2 }, { 13, 10, -2 }, { -22, 10, -2 }, { 21, 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 { 130062, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3395, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 27, 235, 84, 202, 169, 69, 73, 37, 260, 76, 274, 257, 216, 231, 107, 10, 237, 219, 120, 244, 206, 192, 218, 26, 241, 249, 65, 198, 264, 117, 208, 254, 188, 62, 61, 228, 242, 250, 47, 183, 142, 103, 160, 205, 203, 197, 172, 270, 177, 199, 49, 23, 179, 9, 153, 106, 268, 77, 48, 54, 214, 52, 89, 147, 196, 168, 193, 170, 87, 99, 130, 243, 58, 114, 184, 150, 83, 22, 74, 253, 125, 100, 44, 6, 238, 92, 33, 149, 258, 174, 210, 133, 7, 276, 252, 8, 102, 131, 81, 209, 72, 207, 42, 273, 155, 118, 68, 159, 167, 227, 267, 139, 98, 136, 181, 178, 85, 213, 211, 109, 272, 263, 225, 141, 135, 152, 163, 134, 82, 173, 126, 95, 119, 277, 226, 66, 59, 144, 251, 137, 17, 234, 12, 195, 112, 34, 239, 39, 21, 255, 128, 146, 186, 229, 220, 233, 269, 101, 266, 20, 67, 217, 166, 14, 79, 43, 215, 36, 143, 94, 38, 262, 201, 256, 158, 111, 212, 16, 176, 230, 145, 247, 91, 35, 246, 57, 64, 190, 18, 180, 41, 151, 110, 88, 123, 154, 53, 70, 156, 138, 240, 236, 171, 121, 127, 75, 224, 222, 3, 245, 25, 185, 15, 55, 223, 191, 108, 113, 116, 105, 97, 140, 19, 232, 259, 162, 161, 261, 221, 164, 30, 187, 132, 265, 122, 200, 96, 86, 157, 124, 50, 4, 29, 115, 56, 1, 271, 275, 32, 46, 51, 165, 182, 5, 31, 28, 194, 63, 80, 90, 175, 204, 13, 24, 40, 60, 45, 78, 148, 248, 11, 129, 93, 104, 189, 71 } } } } }, 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 { "37", "1 -0.18", "10 0.2", "11 0.14", "12 0.01", "13 0.57", "14 -0.28", "15 0.01", "16 -0.29", "19 -0.15", "2 -0.57", "20 0.62", "21 -0.15", "22 0.14", "23 0.23", "24 0.44", "25 0.44", "26 -0.29", "27 -0.29", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.18", "31 -0.15", "37 0.37", "38 0.15", "4 -0.73", "45 0.15", "46 0.27", "5 0.03", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 -0.66", "7 -0.57", "8 0.48" } }, { 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 { 8, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "3 5 7 12 cation", "3 9 17 18 hydrophobe", "5 5 7 12 21 23 rings", "5 6 24 25 26 27 rings", "6 10 11 14 15 16 19 rings", "6 21 23 28 29 30 31 rings" } } }, count { heavy-atom 31, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }