PC-Compounds ::= { { id { id cid 56557376 }, 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 }, element { f, f, f, 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, 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, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 21, 21, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29 }, aid2 { 19, 29, 29, 14, 15, 9, 10, 11, 12, 18, 41, 18, 25, 23, 25, 12, 13, 30, 14, 31, 32, 15, 33, 34, 35, 36, 16, 17, 37, 38, 39, 40, 19, 42, 20, 43, 21, 22, 22, 44, 23, 24, 45, 26, 27, 46, 29, 28, 47, 28, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 9, above 5, top 12, bottom 13, below 30, 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 }, conformers { { x { { 259, 10, -3 }, { -12142, 10, -4 }, { -31841, 10, -4 }, { 5471, 10, -3 }, { 31611, 10, -4 }, { -3039, 10, -4 }, { -13691, 10, -4 }, { -35585, 10, -4 }, { 17439, 10, -4 }, { 33323, 10, -4 }, { 38639, 10, -4 }, { 9989, 10, -4 }, { 15694, 10, -4 }, { 48182, 10, -4 }, { 53373, 10, -4 }, { 9821, 10, -4 }, { 19972, 10, -4 }, { -14085, 10, -4 }, { 8223, 10, -4 }, { 18377, 10, -4 }, { -24803, 10, -4 }, { 12501, 10, -4 }, { -35651, 10, -4 }, { -24983, 10, -4 }, { -2461, 10, -3 }, { -46564, 10, -4 }, { -36018, 10, -4 }, { -46819, 10, -4 }, { -24613, 10, -4 }, { 13025, 10, -4 }, { 28568, 10, -4 }, { 29177, 10, -4 }, { 38277, 10, -4 }, { 34189, 10, -4 }, { 8921, 10, -4 }, { 15527, 10, -4 }, { 49488, 10, -4 }, { 53087, 10, -4 }, { 58455, 10, -4 }, { 58491, 10, -4 }, { -4615, 10, -4 }, { 6432, 10, -4 }, { 24583, 10, -4 }, { 21709, 10, -4 }, { 11256, 10, -4 }, { -16689, 10, -4 }, { -55145, 10, -4 }, { -36184, 10, -4 }, { -5547, 10, -3 }, { -28923, 10, -4 } }, y { { 33666, 10, -4 }, { -40574, 10, -4 }, { -3758, 10, -3 }, { -20339, 10, -4 }, { -5641, 10, -4 }, { -398, 10, -4 }, { -17733, 10, -4 }, { -14404, 10, -4 }, { -2242, 10, -4 }, { -19771, 10, -4 }, { -281, 10, -3 }, { -6644, 10, -4 }, { 12509, 10, -4 }, { -23106, 10, -4 }, { -6551, 10, -4 }, { 16394, 10, -4 }, { 22169, 10, -4 }, { -4971, 10, -4 }, { 29937, 10, -4 }, { 35712, 10, -4 }, { 3632, 10, -4 }, { 39598, 10, -4 }, { -1702, 10, -4 }, { 16927, 10, -4 }, { -21729, 10, -4 }, { 6608, 10, -4 }, { 25009, 10, -4 }, { 19841, 10, -4 }, { -35805, 10, -4 }, { -7977, 10, -4 }, { -26294, 10, -4 }, { -22078, 10, -4 }, { 7803, 10, -4 }, { -855, 10, -3 }, { -17524, 10, -4 }, { -3427, 10, -4 }, { -33765, 10, -4 }, { -17493, 10, -4 }, { -374, 10, -4 }, { -5028, 10, -4 }, { 6033, 10, -4 }, { 8996, 10, -4 }, { 19331, 10, -4 }, { 43233, 10, -4 }, { 50141, 10, -4 }, { 2134, 10, -3 }, { 2806, 10, -4 }, { 35292, 10, -4 }, { 26085, 10, -4 }, { -42335, 10, -4 } }, z { { -26495, 10, -4 }, { -9202, 10, -4 }, { -17752, 10, -4 }, { -3458, 10, -4 }, { 4325, 10, -4 }, { 16596, 10, -4 }, { 5346, 10, -4 }, { -4153, 10, -4 }, { 3236, 10, -4 }, { 7978, 10, -4 }, { -8267, 10, -4 }, { 15954, 10, -4 }, { 46, 10, -4 }, { 8938, 10, -4 }, { -6932, 10, -4 }, { -11995, 10, -4 }, { 9156, 10, -4 }, { 9616, 10, -4 }, { -14928, 10, -4 }, { 6223, 10, -4 }, { 7405, 10, -4 }, { -5817, 10, -4 }, { 257, 10, -4 }, { 11966, 10, -4 }, { -1368, 10, -4 }, { -2154, 10, -4 }, { 9418, 10, -4 }, { 235, 10, -3 }, { -6291, 10, -4 }, { -506, 10, -3 }, { 54, 10, -3 }, { 17832, 10, -4 }, { -10924, 10, -4 }, { -16503, 10, -4 }, { 16696, 10, -4 }, { 24875, 10, -4 }, { 11068, 10, -4 }, { 16987, 10, -4 }, { 574, 10, -4 }, { -16489, 10, -4 }, { 2427, 10, -3 }, { -19195, 10, -4 }, { 18577, 10, -4 }, { 13313, 10, -4 }, { -8102, 10, -4 }, { 17416, 10, -4 }, { -7665, 10, -4 }, { 12897, 10, -4 }, { 311, 10, -4 }, { 1354, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035EFF4000000001" }, { 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 { 831752, 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 { 45851, 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 { "10940486 97 18412546543761888118", "11014199 57 18265614462429921510", "11421498 54 8430310234432852749", "12107698 1 18334864960828395531", "12422481 6 17181113028125831896", "12788726 201 17971755476492953714", "13004483 165 18189612731805506378", "14068700 675 18201708519120636289", "14289585 56 17969483936999033437", "14910302 57 17912651203241109766", "14955137 171 18191610578423967305", "17492 89 18266458896060952963", "18603816 31 17058070114210332326", "18681886 176 18339353081535880793", "19319366 153 17677338199487494338", "20511986 3 18261665996506129802", "20600515 1 18200603497012590860", "20775438 99 17338671228363351061", "21285901 2 18051699845461052230", "2132832 1 18122598794656094515", "21703447 108 17912914273617968058", "22113638 7 18411137995977631819", "22393880 68 18198636621113580452", "23558518 356 18264208191590373035", "23559900 14 18131342029773870808", "3027735 51 17692534407865710018", "3178227 256 18265914483892919393", "340366 18 18410578383546154447", "4409770 3 17828749660883570844", "463206 1 18335139752873280546", "57527585 103 17025439069770465171", "70251023 43 18193278713578282939", "7164475 11 18124029289559312755", "9709674 26 18193838364880159075", "9981440 41 17614845544736161888" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 54919, 10, -2 }, { 952, 10, -2 }, { 516, 10, -2 }, { 151, 10, -2 }, { 425, 10, -2 }, { 1, 10, -1 }, { 42, 10, -2 }, { 423, 10, -2 }, { 12, 10, -2 }, { -102, 10, -2 }, { 223, 10, -2 }, { 4, 10, -2 }, { -46, 10, -2 }, { -188, 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 { 1194581, 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 { 2989, 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 { 1, 36, 139, 62, 122, 183, 140, 279, 179, 275, 53, 254, 131, 22, 115, 170, 274, 152, 272, 162, 203, 201, 89, 25, 238, 12, 225, 149, 96, 133, 176, 144, 65, 184, 174, 247, 251, 103, 171, 129, 193, 151, 108, 155, 271, 42, 280, 110, 107, 137, 158, 249, 81, 50, 187, 173, 47, 74, 48, 231, 55, 41, 210, 49, 208, 195, 191, 163, 264, 31, 132, 246, 44, 46, 153, 128, 91, 160, 164, 165, 192, 227, 242, 255, 30, 241, 143, 85, 157, 257, 180, 273, 234, 92, 198, 169, 221, 71, 256, 214, 136, 209, 99, 43, 204, 232, 188, 239, 80, 13, 84, 142, 54, 130, 95, 216, 212, 66, 230, 77, 206, 154, 278, 268, 235, 94, 72, 67, 260, 228, 101, 45, 185, 244, 37, 265, 120, 259, 78, 40, 269, 215, 86, 199, 127, 87, 119, 168, 73, 63, 181, 281, 68, 135, 82, 90, 105, 106, 147, 148, 21, 6, 76, 75, 125, 262, 229, 172, 217, 258, 126, 88, 116, 233, 113, 28, 9, 175, 104, 102, 79, 51, 59, 166, 23, 205, 224, 222, 134, 70, 248, 223, 97, 138, 5, 219, 27, 197, 29, 141, 83, 190, 236, 109, 35, 111, 267, 253, 220, 211, 189, 266, 10, 118, 226, 218, 2, 124, 64, 8, 213, 207, 182, 145, 252, 146, 123, 245, 98, 150, 20, 17, 69, 167, 11, 26, 3, 178, 56, 112, 7, 270, 24, 57, 114, 276, 39, 161, 240, 33, 100, 34, 60, 202, 58, 186, 177, 156, 250, 159, 32, 277, 263, 237, 200, 16, 261, 196, 121, 14, 117, 18, 194, 4, 243, 38, 93, 19, 61, 15, 52 } } } } }, 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 -0.19", "10 0.27", "11 0.27", "12 0.37", "13 -0.14", "14 0.28", "15 0.28", "16 -0.15", "17 -0.15", "18 0.41", "19 0.19", "2 -0.34", "20 -0.15", "22 -0.15", "23 0.31", "24 -0.15", "25 0.48", "26 -0.15", "27 -0.15", "28 -0.15", "29 0.82", "3 -0.34", "4 -0.56", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.81", "6 -0.87", "7 -0.62", "8 -0.62", "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 { 72, 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 { "9", "1 4 acceptor", "1 5 cation", "1 6 donor", "3 6 7 18 cation", "3 7 8 25 cation", "6 13 16 17 19 20 22 rings", "6 21 23 24 26 27 28 rings", "6 4 5 10 11 14 15 rings", "6 7 8 18 21 23 25 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }