PC-Compounds ::= { { id { id cid 59855110 }, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, element { o, o, o, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 37 }, aid2 { 15, 20, 14, 57, 14, 25, 8, 11, 41, 19, 26, 27, 26, 33, 9, 14, 38, 10, 39, 40, 12, 13, 18, 21, 16, 42, 17, 43, 16, 17, 44, 45, 22, 48, 20, 46, 47, 49, 50, 23, 51, 24, 25, 24, 52, 53, 28, 29, 54, 55, 56, 30, 31, 32, 58, 34, 59, 35, 60, 36, 61, 36, 62, 37, 63, 37, 64, 65, 66 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 14, below 38, parity clockwise, 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, 59, 60, 61, 62, 63, 64, 65, 66 }, conformers { { x { { -45347, 10, -4 }, { 32489, 10, -4 }, { 39288, 10, -4 }, { 54353, 10, -4 }, { 19856, 10, -4 }, { -53498, 10, -4 }, { -41464, 10, -4 }, { 17818, 10, -4 }, { 6926, 10, -4 }, { -7025, 10, -4 }, { 26272, 10, -4 }, { -13313, 10, -4 }, { -13616, 10, -4 }, { 30932, 10, -4 }, { -32785, 10, -4 }, { -26193, 10, -4 }, { -26496, 10, -4 }, { 31186, 10, -4 }, { -58917, 10, -4 }, { -48758, 10, -4 }, { 27833, 10, -4 }, { 37661, 10, -4 }, { 34309, 10, -4 }, { 39223, 10, -4 }, { 4278, 10, -3 }, { -44818, 10, -4 }, { -57317, 10, -4 }, { 34562, 10, -4 }, { -40194, 10, -4 }, { 39977, 10, -4 }, { 21475, 10, -4 }, { -31573, 10, -4 }, { -33065, 10, -4 }, { 32306, 10, -4 }, { 13804, 10, -4 }, { -27893, 10, -4 }, { 19219, 10, -4 }, { 14661, 10, -4 }, { 7883, 10, -4 }, { 8208, 10, -4 }, { 17131, 10, -4 }, { -8317, 10, -4 }, { -8809, 10, -4 }, { -30836, 10, -4 }, { -31579, 10, -4 }, { -61917, 10, -4 }, { -68041, 10, -4 }, { 30246, 10, -4 }, { -39974, 10, -4 }, { -53128, 10, -4 }, { 2405, 10, -3 }, { 35523, 10, -4 }, { 44251, 10, -4 }, { -6399, 10, -3 }, { -62776, 10, -4 }, { -48566, 10, -4 }, { 40976, 10, -4 }, { -42789, 10, -4 }, { 50143, 10, -4 }, { 16899, 10, -4 }, { -27715, 10, -4 }, { -30499, 10, -4 }, { 3652, 10, -3 }, { 3616, 10, -4 }, { -21179, 10, -4 }, { 13243, 10, -4 } }, y { { -19014, 10, -4 }, { -30787, 10, -4 }, { -41179, 10, -4 }, { 14283, 10, -4 }, { -26796, 10, -4 }, { 7949, 10, -4 }, { 18815, 10, -4 }, { -29648, 10, -4 }, { -40304, 10, -4 }, { -34647, 10, -4 }, { -1546, 10, -3 }, { -34048, 10, -4 }, { -29996, 10, -4 }, { -34564, 10, -4 }, { -2415, 10, -3 }, { -288, 10, -2 }, { -24747, 10, -4 }, { -6037, 10, -4 }, { -1649, 10, -4 }, { -12631, 10, -4 }, { -13451, 10, -4 }, { 5396, 10, -4 }, { -2016, 10, -4 }, { 7407, 10, -4 }, { 15231, 10, -4 }, { 18122, 10, -4 }, { 6925, 10, -4 }, { 2674, 10, -3 }, { 26901, 10, -4 }, { 35884, 10, -4 }, { 28348, 10, -4 }, { 37046, 10, -4 }, { 28807, 10, -4 }, { 46637, 10, -4 }, { 391, 10, -2 }, { 38088, 10, -4 }, { 48244, 10, -4 }, { -2063, 10, -3 }, { -45135, 10, -4 }, { -48443, 10, -4 }, { -33785, 10, -4 }, { -37707, 10, -4 }, { -30379, 10, -4 }, { -28798, 10, -4 }, { -2112, 10, -3 }, { 3145, 10, -4 }, { -6146, 10, -4 }, { -7175, 10, -4 }, { -8192, 10, -4 }, { -20079, 10, -4 }, { -20711, 10, -4 }, { -449, 10, -4 }, { 1628, 10, -3 }, { -1605, 10, -4 }, { 15836, 10, -4 }, { 526, 10, -3 }, { -33982, 10, -4 }, { 26483, 10, -4 }, { 34868, 10, -4 }, { 21451, 10, -4 }, { 4413, 10, -3 }, { 29178, 10, -4 }, { 53759, 10, -4 }, { 40358, 10, -4 }, { 45911, 10, -4 }, { 56614, 10, -4 } }, z { { 271, 10, -3 }, { 24104, 10, -4 }, { 5117, 10, -4 }, { 4747, 10, -4 }, { -8731, 10, -4 }, { 2395, 10, -4 }, { -1488, 10, -3 }, { 5334, 10, -4 }, { 6995, 10, -4 }, { 5857, 10, -4 }, { -1337, 10, -3 }, { -6578, 10, -4 }, { 17238, 10, -4 }, { 11141, 10, -4 }, { 3743, 10, -4 }, { -7636, 10, -4 }, { 16181, 10, -4 }, { -4336, 10, -4 }, { -6941, 10, -4 }, { -9587, 10, -4 }, { -27084, 10, -4 }, { -9016, 10, -4 }, { -31765, 10, -4 }, { -22731, 10, -4 }, { 396, 10, -4 }, { -1802, 10, -4 }, { 16485, 10, -4 }, { 5215, 10, -4 }, { 7869, 10, -4 }, { 1425, 10, -3 }, { 665, 10, -4 }, { 3858, 10, -4 }, { -18403, 10, -4 }, { 18736, 10, -4 }, { 5149, 10, -4 }, { -9511, 10, -4 }, { 14185, 10, -4 }, { 10724, 10, -4 }, { 16817, 10, -4 }, { -274, 10, -4 }, { -15557, 10, -4 }, { -15508, 10, -4 }, { 26977, 10, -4 }, { -17453, 10, -4 }, { 25073, 10, -4 }, { -16337, 10, -4 }, { -2832, 10, -4 }, { 6416, 10, -4 }, { -14435, 10, -4 }, { -16339, 10, -4 }, { -34237, 10, -4 }, { -42443, 10, -4 }, { -26491, 10, -4 }, { 18176, 10, -4 }, { 19775, 10, -4 }, { 22868, 10, -4 }, { 27844, 10, -4 }, { 18376, 10, -4 }, { 17951, 10, -4 }, { -6362, 10, -4 }, { 11129, 10, -4 }, { -28939, 10, -4 }, { 2577, 10, -3 }, { 1609, 10, -4 }, { -1286, 10, -3 }, { 17676, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0391510600000001" }, { 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 { 1369795, 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 { 66032, 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 18409720755907848722", "10842077 115 17534315896020908653", "11331351 85 17976529521469239562", "13561361 72 18193832875949416945", "14040221 10 18193245660073631280", "144659 178 17762330315159581656", "14739800 52 18336820991566127563", "15320291 9 18050852117696249277", "15406563 42 18120377815438333996", "15975801 100 17749102262755087052", "16112460 7 18269848523253523065", "20764821 26 18193839241195983633", "238918 7 17911519010568809764", "325973 47 17978222764758234865", "376196 1 17769098191950611178", "437795 96 17908420599628395961", "463206 1 17545603353289416601", "50080093 196 17982715661263573301", "508180 173 18267321841238335218", "86090 222 18336271227515609505" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 72302, 10, -2 }, { 1265, 10, -2 }, { 818, 10, -2 }, { 227, 10, -2 }, { 962, 10, -2 }, { 224, 10, -2 }, { 1, 10, 0 }, { 581, 10, -2 }, { 56, 10, -2 }, { -322, 10, -2 }, { -39, 10, -1 }, { -189, 10, -2 }, { -19, 10, -2 }, { 232, 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 { 1559792, 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 { 3942, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 193, 88, 142, 69, 221, 79, 125, 111, 264, 129, 202, 157, 177, 112, 237, 152, 230, 102, 137, 128, 58, 216, 203, 53, 224, 68, 198, 166, 82, 110, 158, 195, 220, 196, 197, 99, 138, 98, 200, 246, 130, 135, 199, 180, 236, 163, 181, 219, 121, 194, 208, 21, 55, 105, 73, 26, 24, 83, 47, 228, 188, 245, 178, 139, 132, 184, 240, 91, 87, 229, 95, 259, 260, 168, 252, 262, 134, 254, 93, 172, 33, 225, 161, 10, 108, 212, 124, 62, 167, 211, 251, 119, 36, 239, 244, 249, 148, 80, 213, 89, 25, 160, 43, 101, 215, 96, 258, 156, 248, 92, 19, 27, 117, 12, 207, 231, 187, 175, 191, 107, 123, 90, 250, 162, 136, 40, 22, 209, 81, 232, 164, 4, 65, 173, 204, 235, 227, 51, 182, 145, 71, 64, 131, 192, 183, 100, 186, 85, 242, 154, 257, 153, 32, 247, 63, 57, 263, 113, 190, 210, 253, 222, 2, 44, 218, 28, 255, 52, 13, 46, 155, 201, 37, 169, 147, 34, 45, 84, 104, 234, 189, 3, 214, 171, 233, 54, 176, 16, 122, 241, 20, 205, 261, 86, 141, 35, 256, 116, 78, 29, 48, 94, 15, 143, 39, 67, 179, 165, 75, 61, 150, 72, 223, 226, 126, 115, 18, 41, 185, 50, 38, 74, 174, 151, 146, 243, 14, 7, 118, 206, 5, 6, 23, 140, 17, 59, 133, 170, 60, 66, 76, 114, 56, 42, 103, 149, 70, 159, 97, 120, 31, 77, 9, 217, 144, 30, 127, 109, 11, 238, 8, 106, 49 } } } } }, 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 { "56", "1 -0.36", "10 -0.14", "11 0.1", "12 -0.15", "13 -0.15", "14 0.66", "15 0.08", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.37", "2 -0.65", "20 0.28", "21 -0.15", "22 0.09", "23 -0.15", "24 -0.15", "25 0.4", "26 0.41", "27 0.37", "28 0.09", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.16", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "41 0.4", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "48 0.15", "5 -0.87", "51 0.15", "52 0.15", "53 0.15", "57 0.5", "58 0.15", "59 0.15", "6 -0.84", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "7 -0.62", "8 0.43", "9 0.14" } }, { 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 { 12, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 7 acceptor", "3 2 3 14 anion", "6 10 12 13 15 16 17 rings", "6 11 18 21 22 23 24 rings", "6 28 30 31 34 35 37 rings", "6 7 26 29 32 33 36 rings" } } }, count { heavy-atom 37, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }