PC-Compounds ::= { { id { id cid 21202078 }, 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 }, element { f, f, f, f, f, f, o, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 22, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 36, 36, 36, 37, 37, 37, 15, 17, 15, 20, 35, 14, 16, 19, 23, 35, 13, 23, 35, 15, 18, 38, 39, 17, 40, 41, 42, 43, 21, 22, 23, 44, 45, 24, 46, 47, 25, 48, 26, 49, 27, 28, 31, 50, 31, 51, 29, 52, 30, 53, 32, 33, 32, 34, 54, 55, 36, 56, 57, 37, 58, 59 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 10, top 15, bottom 18, below 38, parity any, type tetrahedral }, tetrahedral { center 15, above 7, top 8, bottom 14, below 39, 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 }, conformers { { x { { 54454, 10, -4 }, { 54212, 10, -4 }, { 35492, 10, -4 }, { 37334, 10, -4 }, { 57475, 10, -4 }, { 54408, 10, -4 }, { -16145, 10, -4 }, { 745, 10, -4 }, { -88175, 10, -4 }, { -35992, 10, -4 }, { -6625, 10, -3 }, { -63763, 10, -4 }, { -75714, 10, -4 }, { -21525, 10, -4 }, { -13076, 10, -4 }, { -3835, 10, -3 }, { -29928, 10, -4 }, { -18452, 10, -4 }, { -441, 10, -2 }, { 9038, 10, -4 }, { -8189, 10, -4 }, { -25944, 10, -4 }, { -58266, 10, -4 }, { 23401, 10, -4 }, { -5378, 10, -4 }, { -23132, 10, -4 }, { 29652, 10, -4 }, { 30339, 10, -4 }, { 43006, 10, -4 }, { 43695, 10, -4 }, { -12849, 10, -4 }, { 50027, 10, -4 }, { 49779, 10, -4 }, { 51202, 10, -4 }, { -77625, 10, -4 }, { 4844, 10, -3 }, { 50156, 10, -4 }, { -18499, 10, -4 }, { -14912, 10, -4 }, { -358, 10, -2 }, { -48756, 10, -4 }, { -31567, 10, -4 }, { -32458, 10, -4 }, { -43212, 10, -4 }, { -41584, 10, -4 }, { 7215, 10, -4 }, { 6916, 10, -4 }, { -2305, 10, -4 }, { -33872, 10, -4 }, { 2633, 10, -4 }, { -28917, 10, -4 }, { 24152, 10, -4 }, { 25375, 10, -4 }, { -10652, 10, -4 }, { 60429, 10, -4 }, { 60409, 10, -4 }, { 45643, 10, -4 }, { 47585, 10, -4 }, { 61775, 10, -4 } }, y { { 20026, 10, -4 }, { 41761, 10, -4 }, { 30507, 10, -4 }, { -31312, 10, -4 }, { -38866, 10, -4 }, { -21072, 10, -4 }, { 17931, 10, -4 }, { 4138, 10, -4 }, { 15282, 10, -4 }, { 3237, 10, -4 }, { 12166, 10, -4 }, { -5424, 10, -4 }, { -1736, 10, -4 }, { 1033, 10, -4 }, { 4706, 10, -4 }, { 16764, 10, -4 }, { 19126, 10, -4 }, { -13343, 10, -4 }, { 131, 10, -3 }, { 7409, 10, -4 }, { -15853, 10, -4 }, { -23772, 10, -4 }, { 3059, 10, -4 }, { 6661, 10, -4 }, { -28985, 10, -4 }, { -36904, 10, -4 }, { 1796, 10, -3 }, { -5327, 10, -4 }, { 17265, 10, -4 }, { -6021, 10, -4 }, { -3951, 10, -3 }, { 5276, 10, -4 }, { 29344, 10, -4 }, { -18842, 10, -4 }, { 9129, 10, -4 }, { 30472, 10, -4 }, { -27597, 10, -4 }, { 768, 10, -3 }, { -24, 10, -2 }, { 24293, 10, -4 }, { 1834, 10, -3 }, { 29283, 10, -4 }, { 12159, 10, -4 }, { -877, 10, -3 }, { 851, 10, -3 }, { 441, 10, -4 }, { 17514, 10, -4 }, { -7743, 10, -4 }, { -22065, 10, -4 }, { -31014, 10, -4 }, { -45105, 10, -4 }, { 27288, 10, -4 }, { -14132, 10, -4 }, { -49735, 10, -4 }, { 4726, 10, -4 }, { 29256, 10, -4 }, { 38371, 10, -4 }, { -24434, 10, -4 }, { -16747, 10, -4 } }, z { { -21043, 10, -4 }, { -19542, 10, -4 }, { -18726, 10, -4 }, { -1117, 10, -4 }, { 2346, 10, -4 }, { -9973, 10, -4 }, { 16108, 10, -4 }, { 8103, 10, -4 }, { -4526, 10, -4 }, { 173, 10, -3 }, { -10649, 10, -4 }, { 3109, 10, -4 }, { 4777, 10, -4 }, { -82, 10, -3 }, { 11661, 10, -4 }, { 7013, 10, -4 }, { 19442, 10, -4 }, { -495, 10, -3 }, { -10352, 10, -4 }, { 19136, 10, -4 }, { -13978, 10, -4 }, { 366, 10, -4 }, { -6199, 10, -4 }, { 1486, 10, -3 }, { -1775, 10, -3 }, { -3405, 10, -4 }, { 9703, 10, -4 }, { 16103, 10, -4 }, { 5736, 10, -4 }, { 12137, 10, -4 }, { -12463, 10, -4 }, { 6953, 10, -4 }, { 196, 10, -4 }, { 13443, 10, -4 }, { -3577, 10, -4 }, { -14908, 10, -4 }, { 1054, 10, -4 }, { -9055, 10, -4 }, { 19848, 10, -4 }, { -564, 10, -4 }, { 10013, 10, -4 }, { 23186, 10, -4 }, { 27527, 10, -4 }, { -1451, 10, -3 }, { -18227, 10, -4 }, { 27415, 10, -4 }, { 22834, 10, -4 }, { -18176, 10, -4 }, { 7592, 10, -4 }, { -24798, 10, -4 }, { 746, 10, -4 }, { 8723, 10, -4 }, { 20106, 10, -4 }, { -15389, 10, -4 }, { 3828, 10, -4 }, { 2905, 10, -4 }, { 4862, 10, -4 }, { 2216, 10, -3 }, { 15491, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0143849E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 900706, 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 { 50848, 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 { "10906281 52 18342748399565437761", "11828042 279 18271233938338310293", "11991303 11 18337663213858324111", "13533116 47 18130780153282776360", "13726171 33 17557447632358082496", "14092694 8 17751897320260287852", "14400156 260 17130447705081437193", "15131766 46 17606402304920987636", "15183329 4 17203607103827185673", "15840311 113 17967248694411043277", "16628084 112 18271519785064206915", "19309040 13 17679033822785282724", "19319366 153 18261099794650536338", "21583282 1 18260835950446380557", "21781051 124 18412269454374639187", "249057 3 18410006633600506130", "27425 322 17967812790350566714", "3004659 81 18342452613372704866", "3383291 50 17988068994375331731", "340366 18 18339643318271884880", "34797466 226 17822007623133583537", "397830 11 17603876649818481281", "4058900 60 18341052931039101873", "4093350 32 17967813868709286476", "46194498 28 18114175316328197812", "5265222 85 18196652011563447681" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 68027, 10, -2 }, { 1931, 10, -2 }, { 472, 10, -2 }, { 183, 10, -2 }, { 2175, 10, -2 }, { 299, 10, -2 }, { -39, 10, -2 }, { -8, 10, 0 }, { -366, 10, -2 }, { -655, 10, -2 }, { -22, 10, -1 }, { -202, 10, -2 }, { -108, 10, -2 }, { -333, 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 { 147133, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3743, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 189, 226, 173, 160, 194, 69, 285, 243, 112, 179, 253, 181, 246, 233, 129, 241, 276, 25, 292, 273, 52, 188, 196, 286, 281, 41, 187, 79, 202, 269, 221, 245, 212, 162, 229, 267, 174, 74, 46, 262, 85, 34, 142, 86, 200, 125, 55, 133, 175, 68, 220, 231, 259, 214, 98, 87, 274, 171, 78, 204, 158, 288, 134, 293, 65, 118, 219, 2, 230, 290, 199, 152, 279, 183, 248, 170, 123, 205, 157, 93, 102, 235, 282, 294, 67, 151, 216, 168, 66, 224, 138, 165, 291, 178, 60, 191, 227, 275, 106, 97, 264, 89, 265, 256, 81, 109, 192, 185, 164, 213, 258, 186, 257, 141, 156, 154, 228, 190, 147, 95, 198, 272, 206, 131, 155, 239, 255, 145, 48, 148, 266, 111, 217, 263, 250, 9, 39, 150, 28, 63, 280, 104, 287, 12, 99, 45, 24, 40, 51, 180, 70, 108, 249, 211, 90, 277, 177, 110, 242, 182, 92, 283, 284, 252, 37, 120, 223, 113, 289, 114, 57, 115, 105, 135, 140, 5, 47, 33, 127, 100, 76, 30, 32, 240, 247, 144, 237, 130, 103, 72, 84, 83, 232, 137, 54, 139, 35, 82, 27, 166, 117, 176, 44, 107, 143, 126, 59, 260, 244, 88, 193, 124, 167, 169, 75, 208, 61, 119, 236, 26, 116, 94, 172, 14, 101, 13, 251, 201, 19, 122, 146, 11, 195, 210, 6, 53, 29, 163, 225, 50, 136, 121, 234, 43, 42, 80, 197, 238, 96, 209, 270, 7, 56, 184, 207, 62, 3, 222, 38, 215, 278, 268, 128, 58, 153, 77, 64, 8, 4, 20, 36, 203, 18, 21, 91, 218, 159, 17, 271, 23, 22, 149, 161, 31, 254, 71, 16, 73, 10, 49, 132, 261, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.34", "10 -0.81", "11 -0.66", "12 -0.21", "13 -0.21", "14 0.41", "15 0.56", "16 0.27", "17 0.28", "18 -0.14", "19 0.33", "2 -0.34", "20 0.42", "21 -0.15", "22 -0.15", "23 0.6", "24 -0.14", "25 -0.15", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.34", "30 -0.14", "31 -0.15", "32 -0.15", "33 0.14", "34 0.14", "35 0.99", "36 1.02", "37 1.02", "4 -0.34", "48 0.15", "49 0.15", "5 -0.34", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "6 -0.34", "7 -0.56", "8 -0.56", "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 { 112, 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 { "10", "1 10 cation", "1 11 donor", "1 13 donor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "5 11 12 13 23 35 rings", "6 18 21 22 25 26 31 rings", "6 24 27 28 29 30 32 rings", "6 7 10 14 15 16 17 rings" } } }, count { heavy-atom 37, 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 1 } } }