PC-Compounds ::= { { id { id cid 57390428 }, 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 }, element { o, 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, 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, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 22, 25, 5, 11, 42, 11, 13, 14, 12, 13, 6, 7, 31, 8, 32, 33, 9, 34, 35, 10, 36, 37, 10, 38, 39, 40, 41, 12, 15, 16, 17, 43, 19, 20, 18, 44, 18, 21, 45, 22, 46, 23, 47, 48, 49, 50, 24, 24, 51, 52, 26, 27, 28, 53, 29, 54, 30, 55, 30, 56, 57 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 54, 55, 56, 57 }, conformers { { x { { 40303, 10, -4 }, { -1222, 10, -3 }, { -26161, 10, -4 }, { -14716, 10, -4 }, { -4728, 10, -4 }, { -13643, 10, -4 }, { 986, 10, -4 }, { -24346, 10, -4 }, { -9774, 10, -4 }, { -18283, 10, -4 }, { -1489, 10, -3 }, { -8051, 10, -4 }, { -25601, 10, -4 }, { -36558, 10, -4 }, { 4429, 10, -4 }, { -36396, 10, -4 }, { -46771, 10, -4 }, { -46501, 10, -4 }, { 16432, 10, -4 }, { 4578, 10, -4 }, { -58413, 10, -4 }, { 28587, 10, -4 }, { 16733, 10, -4 }, { 28736, 10, -4 }, { 41496, 10, -4 }, { 37298, 10, -4 }, { 46911, 10, -4 }, { 38513, 10, -4 }, { 48125, 10, -4 }, { 43924, 10, -4 }, { 4024, 10, -4 }, { -18495, 10, -4 }, { -733, 10, -3 }, { 826, 10, -3 }, { 6448, 10, -4 }, { -29779, 10, -4 }, { -31703, 10, -4 }, { -1621, 10, -3 }, { -4993, 10, -4 }, { -12098, 10, -4 }, { -26271, 10, -4 }, { -18008, 10, -4 }, { -36148, 10, -4 }, { -36359, 10, -4 }, { -5475, 10, -3 }, { 16179, 10, -4 }, { -4685, 10, -4 }, { -59056, 10, -4 }, { -67769, 10, -4 }, { -57595, 10, -4 }, { 1685, 10, -3 }, { 38173, 10, -4 }, { 33238, 10, -4 }, { 50196, 10, -4 }, { 3528, 10, -3 }, { 52341, 10, -4 }, { 44876, 10, -4 } }, y { { -10028, 10, -4 }, { 10553, 10, -4 }, { -8981, 10, -4 }, { -2131, 10, -3 }, { 20951, 10, -4 }, { 27985, 10, -4 }, { 3085, 10, -3 }, { 36778, 10, -4 }, { 39625, 10, -4 }, { 46675, 10, -4 }, { -1823, 10, -4 }, { -9598, 10, -4 }, { -2079, 10, -3 }, { -5762, 10, -4 }, { -6151, 10, -4 }, { -29935, 10, -4 }, { -14399, 10, -4 }, { -2691, 10, -3 }, { -9819, 10, -4 }, { 876, 10, -4 }, { -11951, 10, -4 }, { -6462, 10, -4 }, { 4236, 10, -4 }, { 565, 10, -4 }, { -7957, 10, -4 }, { 4103, 10, -4 }, { -17922, 10, -4 }, { 6196, 10, -4 }, { -15828, 10, -4 }, { -3769, 10, -4 }, { 16856, 10, -4 }, { 20737, 10, -4 }, { 34312, 10, -4 }, { 37351, 10, -4 }, { 25496, 10, -4 }, { 4225, 10, -3 }, { 30482, 10, -4 }, { 33603, 10, -4 }, { 47111, 10, -4 }, { 53929, 10, -4 }, { 52344, 10, -4 }, { 13768, 10, -4 }, { 3686, 10, -4 }, { -39262, 10, -4 }, { -33848, 10, -4 }, { -15502, 10, -4 }, { 3775, 10, -4 }, { -19762, 10, -4 }, { -11886, 10, -4 }, { -232, 10, -3 }, { 9705, 10, -4 }, { 3215, 10, -4 }, { 12117, 10, -4 }, { -27333, 10, -4 }, { 15601, 10, -4 }, { -23586, 10, -4 }, { -2136, 10, -4 } }, z { { -9763, 10, -4 }, { 4899, 10, -4 }, { 2465, 10, -4 }, { -12271, 10, -4 }, { -1901, 10, -4 }, { -12185, 10, -4 }, { 8299, 10, -4 }, { -5714, 10, -4 }, { 14699, 10, -4 }, { 4184, 10, -4 }, { -664, 10, -4 }, { -9711, 10, -4 }, { -4867, 10, -4 }, { 11147, 10, -4 }, { -15823, 10, -4 }, { -322, 10, -3 }, { 12714, 10, -4 }, { 5157, 10, -4 }, { -9738, 10, -4 }, { -27872, 10, -4 }, { 21763, 10, -4 }, { -15703, 10, -4 }, { -33835, 10, -4 }, { -27752, 10, -4 }, { 3878, 10, -4 }, { 9493, 10, -4 }, { 12, 10, -1 }, { 23231, 10, -4 }, { 25738, 10, -4 }, { 31353, 10, -4 }, { -6899, 10, -4 }, { -18823, 10, -4 }, { -1856, 10, -3 }, { 3265, 10, -4 }, { 16163, 10, -4 }, { -13502, 10, -4 }, { -565, 10, -4 }, { 21214, 10, -4 }, { 21123, 10, -4 }, { -1244, 10, -4 }, { 9097, 10, -4 }, { 12604, 10, -4 }, { 16426, 10, -4 }, { -8749, 10, -4 }, { 6444, 10, -4 }, { -461, 10, -4 }, { -32775, 10, -4 }, { 29413, 10, -4 }, { 16072, 10, -4 }, { 26915, 10, -4 }, { -43218, 10, -4 }, { -32442, 10, -4 }, { 3377, 10, -4 }, { 7678, 10, -4 }, { 27597, 10, -4 }, { 32062, 10, -4 }, { 42048, 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 "036BB55C00000002" }, { 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 { 837042, 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 { 45788, 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 { "10074138 170 18263639563922126329", "11285246 1 13262943058447839802", "11377469 6 17822019704855618494", "11387372 6 17329969324038287258", "11421498 54 18116174301397328430", "11582403 64 17195982870845768380", "11595378 159 18409171004330814546", "12128747 34 17768240220662089750", "12422481 6 17846498157788273081", "12633257 1 17917139593967103618", "12788726 201 18190203267706232631", "13009979 54 17968380057136419526", "133893 2 17695057095909875095", "13583140 156 17773301358568225510", "13692114 37 18195811752899994193", "14415361 192 18116149059865182500", "14468879 13 17344035530499069680", "15420108 30 17271167849288295533", "15475509 35 17462581820679726147", "15513586 35 16836516605746848410", "15775530 1 17556595248178188079", "161222 619 17489017180492130752", "1813 80 18339080513978223043", "18681886 176 17697350603597389750", "19309040 13 13253383020151758568", "19315092 285 17532629395750004056", "20600515 1 18130510850491750235", "20775438 99 14708621830341092258", "21304303 282 17830428623998554541", "23366157 5 17761502791326666631", "23559900 14 17201390522507847191", "244849 19 17272017458591769526", "3187 122 18271516563517150656", "345986 75 18113904883179505759", "376196 1 16981495644526775432", "3886686 26 17542217965461871995", "4742675 86 16773497881261529016", "57527293 21 17988916816813764694", "6086070 43 18337390573972128599", "6438754 60 16226039015820073747", "9841814 1 18123765393852128567", "9981440 41 17555982850513934222" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 59657, 10, -2 }, { 1021, 10, -2 }, { 449, 10, -2 }, { 313, 10, -2 }, { 73, 10, -2 }, { 634, 10, -2 }, { -68, 10, -2 }, { -919, 10, -2 }, { 856, 10, -2 }, { -573, 10, -2 }, { 122, 10, -2 }, { 383, 10, -2 }, { -28, 10, -2 }, { -23, 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 { 1311719, 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 { 3213, 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 { 2, 180, 192, 172, 239, 89, 176, 101, 151, 82, 4, 226, 217, 120, 69, 202, 135, 201, 234, 28, 221, 237, 162, 183, 111, 200, 238, 50, 72, 134, 73, 218, 215, 22, 178, 147, 137, 39, 35, 236, 108, 171, 10, 34, 219, 240, 11, 158, 56, 230, 145, 146, 140, 48, 220, 17, 157, 228, 16, 207, 224, 70, 123, 92, 13, 94, 210, 32, 118, 169, 25, 193, 170, 204, 95, 191, 206, 185, 188, 181, 232, 160, 211, 21, 223, 179, 20, 62, 225, 209, 141, 126, 229, 87, 107, 222, 155, 227, 214, 177, 98, 60, 37, 196, 19, 61, 173, 78, 152, 208, 14, 184, 167, 24, 77, 45, 136, 102, 133, 174, 166, 33, 83, 156, 90, 36, 203, 97, 132, 80, 129, 23, 235, 213, 110, 67, 66, 150, 194, 198, 149, 182, 52, 231, 122, 190, 195, 168, 165, 96, 175, 212, 18, 189, 125, 216, 128, 187, 186, 130, 12, 47, 42, 119, 112, 131, 138, 9, 44, 197, 233, 114, 205, 161, 74, 15, 163, 144, 159, 104, 103, 75, 154, 41, 148, 3, 81, 121, 153, 49, 40, 30, 106, 142, 54, 143, 199, 51, 68, 91, 116, 8, 55, 71, 93, 100, 139, 84, 7, 117, 164, 57, 31, 127, 59, 58, 29, 5, 124, 53, 64, 43, 76, 115, 109, 99, 79, 46, 38, 113, 27, 105, 86, 88, 85, 1, 26, 63, 6, 65 } } } } }, 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 { "38", "1 -0.17", "11 -0.07", "12 0.17", "13 0.14", "14 -0.18", "15 0.05", "16 -0.11", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.85", "20 -0.15", "21 0.14", "22 0.08", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 0.33", "30 -0.15", "4 -0.57", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 0.37", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15" } }, { 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 { "9", "1 1 acceptor", "1 2 cation", "1 2 donor", "3 3 4 13 cation", "5 3 4 11 12 13 rings", "6 15 19 20 22 23 24 rings", "6 25 26 27 28 29 30 rings", "6 3 13 14 16 17 18 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 30, 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 1 } } }