PC-Compounds ::= { { id { id cid 44086824 }, 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 }, element { s, s, o, o, o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 19, 19, 20, 20, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27 }, aid2 { 3, 4, 8, 17, 18, 21, 16, 23, 27, 24, 27, 11, 14, 16, 18, 40, 18, 19, 12, 16, 28, 13, 29, 30, 15, 31, 32, 15, 33, 34, 35, 36, 37, 38, 39, 20, 21, 22, 25, 41, 23, 42, 24, 26, 26, 43, 44, 45, 46 }, order { double, double, single, single, single, single, double, 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, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 11, above 8, top 12, bottom 16, below 28, 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 }, conformers { { x { { -47492, 10, -4 }, { 4663, 10, -4 }, { -38005, 10, -4 }, { -50103, 10, -4 }, { -18429, 10, -4 }, { 6661, 10, -3 }, { 6682, 10, -3 }, { -43563, 10, -4 }, { -15327, 10, -4 }, { 7752, 10, -4 }, { -37316, 10, -4 }, { -42429, 10, -4 }, { -428, 10, -2 }, { -53249, 10, -4 }, { -46837, 10, -4 }, { -22642, 10, -4 }, { -62955, 10, -4 }, { -126, 10, -3 }, { 2031, 10, -3 }, { 32193, 10, -4 }, { 20654, 10, -4 }, { 43529, 10, -4 }, { 54717, 10, -4 }, { 54837, 10, -4 }, { 32317, 10, -4 }, { 43778, 10, -4 }, { 74227, 10, -4 }, { -3949, 10, -3 }, { -36467, 10, -4 }, { -52642, 10, -4 }, { -32975, 10, -4 }, { -49769, 10, -4 }, { -62424, 10, -4 }, { -55871, 10, -4 }, { -537, 10, -2 }, { -3795, 10, -3 }, { -6618, 10, -3 }, { -61644, 10, -4 }, { -70449, 10, -4 }, { -20284, 10, -4 }, { 29088, 10, -4 }, { 43808, 10, -4 }, { 23542, 10, -4 }, { 43921, 10, -4 }, { 7745, 10, -3 }, { 83114, 10, -4 } }, y { { -4172, 10, -4 }, { -28483, 10, -4 }, { -14958, 10, -4 }, { 5152, 10, -4 }, { 10418, 10, -4 }, { -6445, 10, -4 }, { 17495, 10, -4 }, { 4739, 10, -4 }, { -11657, 10, -4 }, { -4288, 10, -4 }, { -282, 10, -3 }, { 1445, 10, -4 }, { 16583, 10, -4 }, { 15294, 10, -4 }, { 24282, 10, -4 }, { -399, 10, -4 }, { -10988, 10, -4 }, { -13185, 10, -4 }, { -988, 10, -3 }, { -2482, 10, -4 }, { -22907, 10, -4 }, { -9207, 10, -4 }, { -1664, 10, -4 }, { 12006, 10, -4 }, { 11484, 10, -4 }, { 18887, 10, -4 }, { 575, 10, -3 }, { -13511, 10, -4 }, { -3148, 10, -4 }, { -2409, 10, -4 }, { 20129, 10, -4 }, { 18862, 10, -4 }, { 10872, 10, -4 }, { 21397, 10, -4 }, { 32389, 10, -4 }, { 2909, 10, -3 }, { -18127, 10, -4 }, { -16257, 10, -4 }, { -3106, 10, -4 }, { -19944, 10, -4 }, { -29376, 10, -4 }, { -19943, 10, -4 }, { 16781, 10, -4 }, { 29656, 10, -4 }, { 6921, 10, -4 }, { 4938, 10, -4 } }, z { { -18983, 10, -4 }, { 13269, 10, -4 }, { -20307, 10, -4 }, { -29676, 10, -4 }, { 829, 10, -4 }, { -9168, 10, -4 }, { -6409, 10, -4 }, { -4929, 10, -4 }, { 8366, 10, -4 }, { 4707, 10, -4 }, { 6279, 10, -4 }, { 19999, 10, -4 }, { 22078, 10, -4 }, { -945, 10, -4 }, { 9523, 10, -4 }, { 4795, 10, -4 }, { -13642, 10, -4 }, { 8231, 10, -4 }, { 6052, 10, -4 }, { 2921, 10, -4 }, { 10568, 10, -4 }, { -1709, 10, -4 }, { -4595, 10, -4 }, { -3019, 10, -4 }, { 4531, 10, -4 }, { 1533, 10, -4 }, { -10299, 10, -4 }, { 5193, 10, -4 }, { 27976, 10, -4 }, { 2123, 10, -3 }, { 25426, 10, -4 }, { 30235, 10, -4 }, { 3066, 10, -4 }, { -9649, 10, -4 }, { 12229, 10, -4 }, { 5243, 10, -4 }, { -21268, 10, -4 }, { -418, 10, -3 }, { -12831, 10, -4 }, { 11556, 10, -4 }, { 12548, 10, -4 }, { -3248, 10, -4 }, { 8178, 10, -4 }, { 2773, 10, -4 }, { -20709, 10, -4 }, { -3934, 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 "02A0B62800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 585589, 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 { 50921, 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 { "10 15 15140685786574568950", "10319926 262 14346075265636414994", "10554248 39 18260830385160314086", "10670039 82 17775280560748542791", "10763959 59 17240482516262123132", "11315621 246 17417523718229804215", "11796584 16 14908186313524411094", "11963148 33 10447651241506816620", "12166972 35 15554167060343830800", "12403259 415 16950847994441351930", "13583140 156 15574709222857776329", "13673619 4 15266773434147977247", "13690498 29 17418084452048535829", "13782708 43 14548729621143111708", "14251751 18 14907891717148200756", "14251757 5 17632284731745797383", "14528608 73 18411412916871191667", "14950920 106 13046239315281256903", "15003188 100 18263076768397551796", "15183329 4 18343302565883515974", "15461852 350 15140965084520104851", "1577012 14 18342460314048424440", "15876981 60 17632584859486360945", "17780758 139 11530483337659105381", "17844677 252 15626220242859716555", "18643901 69 16056875858648978085", "21033648 144 18040434369661317923", "21033648 29 16371007343868618999", "21033650 10 16988851540261318499", "22288116 15 17846218903341575902", "23081809 10 18272087167550647330", "23198884 109 17917994992216481455", "2748736 6 18261390074874835216", "2838139 119 18412830192155697568", "3004659 81 13326854405801806522", "312425 54 12396290448672967864", "335352 9 18334863814831522566", "445580 182 11458413618775799751", "484985 159 13973969822688263519", "4938544 92 12252171975036963903", "497634 4 18342731919533245453", "50009960 94 13396418226228610212", "504579 68 18130497566268452941", "5104073 3 17676777474274047443", "59755656 520 18335147508972066667", "633830 44 18339084761780461251", "6608658 132 18200592497728531241", "8863177 126 13613941374979301191", "999808 66 13398632770376695060" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51906, 10, -2 }, { 1906, 10, -2 }, { 234, 10, -2 }, { 192, 10, -2 }, { 1519, 10, -2 }, { 47, 10, -2 }, { 73, 10, -2 }, { -824, 10, -2 }, { 826, 10, -2 }, { 14, 10, -2 }, { -89, 10, -2 }, { -42, 10, -1 }, { 4, 10, -2 }, { -198, 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 { 1099774, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2939, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 212, 55, 249, 108, 186, 194, 206, 246, 235, 191, 264, 23, 145, 137, 202, 223, 171, 139, 142, 58, 187, 115, 99, 263, 216, 45, 237, 86, 233, 262, 197, 85, 219, 244, 146, 169, 98, 135, 89, 33, 213, 80, 203, 236, 245, 210, 153, 189, 211, 227, 217, 185, 97, 68, 207, 124, 87, 54, 204, 111, 198, 134, 221, 149, 34, 222, 136, 125, 88, 9, 195, 192, 90, 162, 107, 79, 83, 25, 193, 103, 175, 158, 35, 179, 77, 141, 159, 243, 49, 241, 6, 255, 73, 44, 41, 36, 190, 119, 93, 205, 42, 224, 170, 208, 152, 188, 16, 53, 182, 78, 116, 91, 37, 143, 82, 71, 52, 228, 112, 259, 74, 20, 176, 96, 132, 57, 22, 122, 218, 81, 242, 29, 200, 209, 230, 157, 75, 147, 154, 64, 128, 201, 129, 121, 131, 215, 31, 133, 70, 19, 120, 181, 172, 3, 69, 258, 160, 247, 5, 155, 257, 144, 39, 165, 21, 123, 61, 27, 95, 226, 117, 40, 118, 220, 180, 100, 167, 62, 50, 47, 234, 261, 46, 184, 110, 229, 48, 239, 102, 72, 252, 67, 65, 60, 101, 251, 43, 26, 84, 250, 148, 196, 140, 109, 66, 168, 18, 10, 17, 178, 260, 32, 240, 11, 253, 104, 166, 156, 94, 161, 163, 15, 13, 225, 12, 92, 256, 2, 177, 183, 14, 138, 174, 113, 199, 164, 4, 173, 59, 63, 56, 254, 127, 38, 51, 76, 8, 151, 24, 232, 130, 231, 106, 126, 7, 214, 30, 150, 238, 114, 248, 105, 28 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "29", "1 1.33", "10 -0.57", "11 0.42", "14 0.36", "16 0.57", "17 0.11", "18 0.44", "19 0.17", "2 -0.08", "20 0.05", "21 -0.11", "22 -0.15", "23 0.08", "24 0.08", "25 -0.15", "26 -0.15", "27 0.56", "3 -0.65", "4 -0.65", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.57", "6 -0.36", "7 -0.36", "8 -0.85", "9 -0.49" } }, { 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 { 68, 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 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 9 donor", "5 2 10 18 19 21 rings", "5 6 7 23 24 27 rings", "6 20 22 23 24 25 26 rings", "6 8 11 12 13 14 15 rings" } } }, count { heavy-atom 27, 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 3 } } }