PC-Compounds ::= { { id { id cid 3202944 }, 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 }, element { s, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 25, 31, 12, 16, 26, 32, 7, 12, 42, 13, 15, 16, 8, 9, 33, 10, 34, 35, 11, 36, 37, 11, 38, 39, 40, 41, 13, 14, 43, 17, 18, 20, 21, 19, 22, 44, 23, 45, 25, 46, 47, 26, 48, 27, 49, 24, 50, 24, 51, 52, 29, 28, 28, 53, 54, 30, 55, 31, 56, 57, 58, 59, 60 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 13, above 6, top 12, bottom 14, below 43, 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 }, conformers { { x { { -52391, 10, -4 }, { 4146, 10, -4 }, { -18736, 10, -4 }, { 5282, 10, -4 }, { 25702, 10, -4 }, { -5389, 10, -4 }, { 32358, 10, -4 }, { 33348, 10, -4 }, { 46959, 10, -4 }, { 45476, 10, -4 }, { 54413, 10, -4 }, { 12029, 10, -4 }, { 7776, 10, -4 }, { 8201, 10, -4 }, { -6984, 10, -4 }, { -16958, 10, -4 }, { 10876, 10, -4 }, { 5923, 10, -4 }, { -27844, 10, -4 }, { 1, 10, -4 }, { -15488, 10, -4 }, { 11271, 10, -4 }, { 6319, 10, -4 }, { 8992, 10, -4 }, { -35485, 10, -4 }, { -1522, 10, -4 }, { -1701, 10, -3 }, { -10028, 10, -4 }, { -30687, 10, -4 }, { -41026, 10, -4 }, { -53332, 10, -4 }, { 13809, 10, -4 }, { 26871, 10, -4 }, { 35266, 10, -4 }, { 24314, 10, -4 }, { 48577, 10, -4 }, { 5063, 10, -3 }, { 4234, 10, -3 }, { 507, 10, -2 }, { 56081, 10, -4 }, { 64229, 10, -4 }, { 31327, 10, -4 }, { 14854, 10, -4 }, { 12647, 10, -4 }, { 3835, 10, -4 }, { -23478, 10, -4 }, { -34491, 10, -4 }, { 641, 10, -3 }, { -20927, 10, -4 }, { 13346, 10, -4 }, { 4551, 10, -4 }, { 93, 10, -2 }, { -23619, 10, -4 }, { -11253, 10, -4 }, { -20284, 10, -4 }, { -39517, 10, -4 }, { -62831, 10, -4 }, { 8125, 10, -4 }, { 21936, 10, -4 }, { 18443, 10, -4 } }, y { { 5721, 10, -4 }, { 11203, 10, -4 }, { 17574, 10, -4 }, { -48899, 10, -4 }, { 5751, 10, -4 }, { -1585, 10, -4 }, { 8436, 10, -4 }, { -407, 10, -3 }, { 12296, 10, -4 }, { -11555, 10, -4 }, { -981, 10, -4 }, { 7366, 10, -4 }, { 4297, 10, -4 }, { 16614, 10, -4 }, { -15356, 10, -4 }, { 5383, 10, -4 }, { 15398, 10, -4 }, { 29201, 10, -4 }, { -3583, 10, -4 }, { -25681, 10, -4 }, { -18168, 10, -4 }, { 26767, 10, -4 }, { 40569, 10, -4 }, { 39352, 10, -4 }, { 3531, 10, -4 }, { -3882, 10, -3 }, { -31305, 10, -4 }, { -41631, 10, -4 }, { 8859, 10, -4 }, { 14819, 10, -4 }, { 1382, 10, -3 }, { -45322, 10, -4 }, { 16362, 10, -4 }, { -1223, 10, -4 }, { -1025, 10, -3 }, { 18741, 10, -4 }, { 17626, 10, -4 }, { -18878, 10, -4 }, { -1703, 10, -3 }, { -3469, 10, -4 }, { -462, 10, -4 }, { 2195, 10, -4 }, { -3022, 10, -4 }, { 5646, 10, -4 }, { 30674, 10, -4 }, { -12562, 10, -4 }, { -6678, 10, -4 }, { -22961, 10, -4 }, { -10209, 10, -4 }, { 25819, 10, -4 }, { 50373, 10, -4 }, { 48205, 10, -4 }, { -33492, 10, -4 }, { -51845, 10, -4 }, { 8494, 10, -4 }, { 19588, 10, -4 }, { 17455, 10, -4 }, { -41092, 10, -4 }, { -38736, 10, -4 }, { -5455, 10, -3 } }, z { { -12657, 10, -4 }, { -15384, 10, -4 }, { 3176, 10, -4 }, { 3883, 10, -4 }, { -8646, 10, -4 }, { 717, 10, -3 }, { -21154, 10, -4 }, { -29795, 10, -4 }, { -19111, 10, -4 }, { -24335, 10, -4 }, { -17848, 10, -4 }, { -6764, 10, -4 }, { 7545, 10, -4 }, { 16288, 10, -4 }, { 11823, 10, -4 }, { 247, 10, -3 }, { 29924, 10, -4 }, { 10724, 10, -4 }, { -3392, 10, -4 }, { 5562, 10, -4 }, { 22516, 10, -4 }, { 37996, 10, -4 }, { 18796, 10, -4 }, { 32433, 10, -4 }, { -14278, 10, -4 }, { 9994, 10, -4 }, { 26947, 10, -4 }, { 20687, 10, -4 }, { -26042, 10, -4 }, { -33824, 10, -4 }, { -27716, 10, -4 }, { -6985, 10, -4 }, { -26355, 10, -4 }, { -40215, 10, -4 }, { -296, 10, -2 }, { -10412, 10, -4 }, { -27969, 10, -4 }, { -16802, 10, -4 }, { -32243, 10, -4 }, { -7305, 10, -4 }, { -22671, 10, -4 }, { -97, 10, -3 }, { 11675, 10, -4 }, { 34382, 10, -4 }, { 182, 10, -4 }, { -79, 10, -2 }, { 4744, 10, -4 }, { -2759, 10, -4 }, { 27536, 10, -4 }, { 48614, 10, -4 }, { 14469, 10, -4 }, { 38717, 10, -4 }, { 35282, 10, -4 }, { 24185, 10, -4 }, { -29001, 10, -4 }, { -4342, 10, -3 }, { -31376, 10, -4 }, { -15339, 10, -4 }, { -3736, 10, -4 }, { -10627, 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 "0030DF8000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1111974, 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 { 40599, 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 { "10165383 225 18115046155417931017", "10721379 63 17537147056841767319", "11297750 10 17764036052953027278", "11578080 2 17834131005592146985", "11582403 64 16978089683820972937", "11763715 3 17554871196998002595", "12058002 1 17172914034373729281", "12160290 23 17682381891705737683", "12788726 201 17341255861666062925", "12977781 61 17698143386236457406", "13149001 5 18198905992502997040", "14022347 108 16740586496260805995", "15775530 1 17692529326819380032", "15876981 60 17192045489483772810", "15878777 1 11609374408752750265", "21304303 282 18194415385521540368", "21716022 299 17976533910571602495", "23419403 2 17839762686816434233", "23559900 14 15696847364476759797", "484985 159 17905091077131131122", "550186 7 17044255102039620709", "57527306 92 15241228084640232615", "59444896 2 17405437598005966041", "70251023 43 17417801868902171805" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 63482, 10, -2 }, { 799, 10, -2 }, { 574, 10, -2 }, { 453, 10, -2 }, { 165, 10, -2 }, { 542, 10, -2 }, { 48, 10, -2 }, { -275, 10, -2 }, { -1287, 10, -2 }, { -121, 10, -2 }, { 624, 10, -2 }, { -43, 10, -2 }, { -249, 10, -2 }, { 418, 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 { 1348996, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3538, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 139, 193, 80, 22, 180, 191, 143, 195, 241, 224, 172, 88, 197, 31, 192, 74, 71, 84, 246, 249, 106, 116, 26, 76, 152, 170, 127, 45, 200, 23, 130, 25, 57, 210, 124, 63, 175, 202, 102, 245, 32, 36, 156, 64, 144, 199, 132, 248, 110, 166, 221, 108, 75, 212, 208, 164, 154, 159, 194, 188, 58, 90, 247, 223, 70, 252, 239, 238, 211, 78, 12, 253, 79, 187, 220, 201, 17, 185, 147, 151, 86, 122, 167, 216, 99, 182, 222, 54, 140, 107, 242, 155, 190, 98, 44, 179, 219, 60, 61, 233, 157, 85, 206, 62, 158, 250, 72, 53, 207, 113, 251, 105, 235, 189, 145, 142, 150, 68, 30, 95, 176, 204, 240, 9, 118, 217, 128, 160, 149, 131, 100, 125, 177, 73, 82, 209, 115, 196, 50, 183, 77, 47, 129, 16, 41, 28, 104, 40, 244, 173, 135, 237, 184, 136, 18, 101, 228, 38, 37, 114, 181, 227, 138, 111, 205, 174, 119, 15, 161, 186, 21, 51, 243, 165, 153, 83, 87, 141, 91, 218, 148, 4, 56, 3, 213, 55, 229, 6, 133, 178, 11, 65, 5, 198, 7, 146, 69, 59, 42, 137, 234, 225, 120, 134, 109, 49, 66, 92, 230, 29, 203, 48, 81, 163, 169, 27, 112, 117, 35, 2, 52, 236, 96, 43, 226, 121, 13, 232, 103, 20, 231, 24, 168, 67, 94, 93, 19, 89, 97, 10, 123, 33, 215, 162, 8, 46, 126, 171, 214, 34, 14, 39 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.08", "12 0.57", "13 0.5", "14 -0.14", "15 0.12", "16 0.57", "17 -0.15", "18 -0.15", "19 0.24", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.14", "26 0.08", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "31 -0.11", "32 0.28", "4 -0.36", "42 0.37", "44 0.15", "45 0.15", "48 0.15", "49 0.15", "5 -0.73", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "6 -0.48", "7 0.3" } }, { 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 { 11, 10, 0 } }, { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "5 1 25 29 30 31 rings", "5 7 8 9 10 11 rings", "6 14 17 18 22 23 24 rings", "6 15 20 21 26 27 28 rings" } } }, count { heavy-atom 32, 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 } } }