PC-Compounds ::= { { id { id cid 53316287 }, 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 }, element { f, f, f, f, f, f, f, 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, 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, 5, 6, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 34, 34, 35, 35, 37, 37, 37, 38, 39, 40, 40, 40 }, aid2 { 33, 36, 36, 36, 41, 41, 41, 22, 40, 22, 14, 16, 17, 13, 16, 16, 21, 48, 15, 18, 42, 15, 20, 22, 19, 43, 44, 23, 24, 25, 26, 45, 46, 47, 27, 49, 50, 29, 51, 30, 52, 28, 53, 31, 54, 34, 35, 32, 36, 33, 55, 33, 56, 32, 57, 58, 38, 59, 39, 60, 38, 39, 41, 61, 62, 63, 64, 65 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 11, top 15, bottom 18, below 42, 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, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { 9478, 10, -4 }, { -27226, 10, -4 }, { -5844, 10, -4 }, { -14972, 10, -4 }, { -59741, 10, -4 }, { -45305, 10, -4 }, { -56176, 10, -4 }, { 50006, 10, -4 }, { 56142, 10, -4 }, { 18964, 10, -4 }, { 13869, 10, -4 }, { 111, 10, -4 }, { 25673, 10, -4 }, { 3183, 10, -3 }, { 35269, 10, -4 }, { 11214, 10, -4 }, { 13875, 10, -4 }, { 21312, 10, -4 }, { 1092, 10, -4 }, { 41275, 10, -4 }, { -8409, 10, -4 }, { 48429, 10, -4 }, { 9982, 10, -4 }, { 28643, 10, -4 }, { -1027, 10, -4 }, { -8651, 10, -4 }, { -19187, 10, -4 }, { -12888, 10, -4 }, { 5981, 10, -4 }, { 24642, 10, -4 }, { -20512, 10, -4 }, { -22632, 10, -4 }, { 13312, 10, -4 }, { -30067, 10, -4 }, { -18305, 10, -4 }, { -1516, 10, -3 }, { -39183, 10, -4 }, { -40066, 10, -4 }, { -28303, 10, -4 }, { 62411, 10, -4 }, { -49858, 10, -4 }, { 31025, 10, -4 }, { 12488, 10, -4 }, { 20716, 10, -4 }, { 41369, 10, -4 }, { 5167, 10, -3 }, { 38381, 10, -4 }, { -1885, 10, -4 }, { -2875, 10, -4 }, { -13186, 10, -4 }, { 3992, 10, -4 }, { 37477, 10, -4 }, { 6641, 10, -4 }, { -7111, 10, -4 }, { -2855, 10, -4 }, { 30345, 10, -4 }, { -28101, 10, -4 }, { -31943, 10, -4 }, { -30851, 10, -4 }, { -9912, 10, -4 }, { -48443, 10, -4 }, { -27522, 10, -4 }, { 70798, 10, -4 }, { 63304, 10, -4 }, { 62492, 10, -4 } }, y { { -49612, 10, -4 }, { 4066, 10, -4 }, { 1859, 10, -4 }, { -6462, 10, -4 }, { -8453, 10, -4 }, { -23592, 10, -4 }, { -2573, 10, -3 }, { -1936, 10, -4 }, { -6371, 10, -4 }, { 20967, 10, -4 }, { 12, 10, -2 }, { 19568, 10, -4 }, { -5577, 10, -4 }, { 16241, 10, -4 }, { 3586, 10, -4 }, { 13387, 10, -4 }, { 33678, 10, -4 }, { -17438, 10, -4 }, { 3145, 10, -3 }, { 2591, 10, -3 }, { 13036, 10, -4 }, { -221, 10, -3 }, { -16442, 10, -4 }, { -29301, 10, -4 }, { 19408, 10, -4 }, { 41428, 10, -4 }, { 5346, 10, -4 }, { 17346, 10, -4 }, { -2731, 10, -3 }, { -4017, 10, -3 }, { 39364, 10, -4 }, { 27323, 10, -4 }, { -39175, 10, -4 }, { 12094, 10, -4 }, { -8533, 10, -4 }, { 447, 10, -3 }, { -8914, 10, -4 }, { 4966, 10, -4 }, { -15663, 10, -4 }, { -7269, 10, -4 }, { -16531, 10, -4 }, { -9526, 10, -4 }, { 40806, 10, -4 }, { 38533, 10, -4 }, { 35544, 10, -4 }, { 22503, 10, -4 }, { 27449, 10, -4 }, { 29341, 10, -4 }, { 6638, 10, -4 }, { 206, 10, -2 }, { -744, 10, -3 }, { -30237, 10, -4 }, { 11751, 10, -4 }, { 5085, 10, -3 }, { -26665, 10, -4 }, { -49409, 10, -4 }, { 47129, 10, -4 }, { 25911, 10, -4 }, { 22908, 10, -4 }, { -13938, 10, -4 }, { 10415, 10, -4 }, { -26473, 10, -4 }, { -149, 10, -3 }, { -17817, 10, -4 }, { -6484, 10, -4 } }, z { { -17202, 10, -4 }, { -33065, 10, -4 }, { -3634, 10, -3 }, { -18513, 10, -4 }, { -138, 10, -3 }, { -7312, 10, -4 }, { 11333, 10, -4 }, { -9711, 10, -4 }, { 12166, 10, -4 }, { 7201, 10, -4 }, { 1997, 10, -3 }, { 21523, 10, -4 }, { 14292, 10, -4 }, { 3723, 10, -4 }, { 6975, 10, -4 }, { 16203, 10, -4 }, { 1828, 10, -4 }, { 5813, 10, -4 }, { -5766, 10, -4 }, { -3049, 10, -4 }, { 30912, 10, -4 }, { 3736, 10, -4 }, { -2264, 10, -4 }, { 6113, 10, -4 }, { -12481, 10, -4 }, { -6093, 10, -4 }, { 23788, 10, -4 }, { -19524, 10, -4 }, { -10036, 10, -4 }, { -166, 10, -3 }, { -13136, 10, -4 }, { -19853, 10, -4 }, { -9734, 10, -4 }, { 18251, 10, -4 }, { 22706, 10, -4 }, { -26699, 10, -4 }, { 10557, 10, -4 }, { 11636, 10, -4 }, { 16093, 10, -4 }, { -14461, 10, -4 }, { 3457, 10, -4 }, { 23041, 10, -4 }, { 10053, 10, -4 }, { -5193, 10, -4 }, { 217, 10, -3 }, { -2971, 10, -4 }, { -13494, 10, -4 }, { 19742, 10, -4 }, { 379, 10, -2 }, { 37271, 10, -4 }, { -2511, 10, -4 }, { 1237, 10, -3 }, { -12868, 10, -4 }, { -903, 10, -4 }, { -16295, 10, -4 }, { -1426, 10, -4 }, { -13383, 10, -4 }, { -25269, 10, -4 }, { 19009, 10, -4 }, { 26996, 10, -4 }, { 7376, 10, -4 }, { 15293, 10, -4 }, { -1046, 10, -3 }, { -1169, 10, -3 }, { -25365, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.06.29" }, value sval "032D8ABF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1052326, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35522, 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 { "10032420 55 18186237312586240112", "11285246 1 16684278843707899831", "11578080 2 17318196934442717550", "11621639 254 18191329224482100284", "11828532 37 17095804442995478939", "12107698 1 17749100106786537824", "12156800 1 15819376630363407113", "12608794 3 17912330377288327904", "131258 38 17485629769908425663", "13383661 66 18200891624925545182", "14289585 56 18336261327246331095", "15274700 242 16172272528329887754", "15406563 42 17676779673244736358", "20764821 26 17899974928639920210", "20775438 99 17689972571336983541", "35225 105 13900764213202511529", "463206 1 17916308423432829923", "469060 322 18198599155718016903", "57527452 28 17844824769889512793" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 76616, 10, -2 }, { 965, 10, -2 }, { 528, 10, -2 }, { 293, 10, -2 }, { 204, 10, -2 }, { 107, 10, -2 }, { 83, 10, -2 }, { 496, 10, -2 }, { -45, 10, -2 }, { 9, 10, -2 }, { 231, 10, -2 }, { -2, 10, 0 }, { -55, 10, -2 }, { 163, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1668801, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4176, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.06.29" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 272, 259, 147, 237, 152, 3, 74, 151, 241, 31, 193, 60, 245, 83, 40, 154, 146, 208, 201, 183, 50, 214, 11, 207, 234, 97, 142, 226, 184, 248, 58, 82, 13, 89, 182, 68, 199, 139, 260, 32, 170, 52, 178, 244, 166, 81, 252, 268, 224, 22, 14, 246, 20, 257, 140, 176, 29, 159, 161, 120, 42, 174, 190, 261, 239, 197, 254, 262, 202, 135, 217, 258, 134, 266, 136, 156, 225, 215, 153, 223, 194, 158, 125, 264, 265, 43, 229, 230, 44, 238, 195, 23, 144, 163, 198, 204, 171, 65, 87, 228, 39, 263, 16, 247, 77, 73, 175, 124, 213, 206, 127, 191, 24, 17, 149, 121, 240, 167, 222, 181, 242, 64, 188, 177, 211, 51, 270, 112, 162, 212, 25, 203, 145, 71, 250, 235, 85, 126, 59, 33, 196, 99, 28, 109, 79, 232, 47, 160, 113, 105, 236, 70, 15, 205, 45, 48, 141, 269, 5, 173, 108, 165, 111, 63, 118, 8, 138, 12, 46, 255, 34, 101, 76, 219, 185, 38, 189, 218, 6, 169, 27, 253, 186, 9, 35, 2, 267, 86, 62, 131, 179, 216, 137, 96, 80, 155, 180, 75, 95, 66, 93, 192, 10, 53, 210, 249, 54, 72, 116, 150, 243, 26, 110, 115, 133, 233, 187, 67, 91, 128, 94, 57, 41, 7, 18, 256, 130, 221, 61, 88, 251, 102, 56, 231, 200, 103, 220, 90, 84, 55, 148, 271, 19, 100, 21, 122, 172, 114, 37, 164, 227, 69, 92, 30, 106, 123, 4, 168, 132, 119, 98, 209, 107, 157, 78, 143, 36, 117, 129, 104 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "54", "1 -0.19", "10 -0.52", "11 -0.7", "12 -0.82", "13 0.53", "14 -0.04", "15 -0.12", "16 0.55", "17 0.51", "18 -0.14", "19 -0.14", "2 -0.34", "20 0.14", "21 0.51", "22 0.71", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.14", "28 -0.14", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 -0.15", "33 0.19", "34 -0.15", "35 -0.15", "36 1.16", "37 -0.14", "38 -0.15", "39 -0.15", "4 -0.34", "40 0.28", "41 1.16", "48 0.4", "5 -0.34", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.34", "60 0.15", "61 0.15", "62 0.15", "7 -0.34", "8 -0.43", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 104, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 12 donor", "1 9 acceptor", "4 10 11 12 16 cation", "6 10 11 13 14 15 16 rings", "6 18 23 24 29 30 33 rings", "6 19 25 26 28 31 32 rings", "6 27 34 35 37 38 39 rings" } } }, count { heavy-atom 41, 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 2 } } }