PC-Compound ::= { id { id cid 53488275 }, 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 }, element { s, s, 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, 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, 1, 1, 2, 2, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 32, 32, 32 }, aid2 { 3, 4, 7, 16, 20, 25, 15, 31, 32, 10, 13, 15, 20, 42, 20, 24, 11, 15, 33, 12, 34, 35, 14, 36, 37, 14, 38, 39, 40, 41, 17, 18, 19, 43, 21, 44, 22, 23, 22, 45, 46, 47, 48, 49, 25, 26, 50, 27, 28, 29, 51, 30, 52, 31, 53, 31, 54, 55, 56, 57 }, order { double, double, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 15, bottom 11, below 33, parity counterclockwise, 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 }, conformers { { x { { -42927, 10, -4 }, { 9769, 10, -4 }, { -52947, 10, -4 }, { -40661, 10, -4 }, { 2291, 10, -4 }, { 83541, 10, -4 }, { -27967, 10, -4 }, { -2671, 10, -4 }, { 21181, 10, -4 }, { -19777, 10, -4 }, { -2336, 10, -3 }, { -2394, 10, -3 }, { -28025, 10, -4 }, { -32639, 10, -4 }, { -5416, 10, -4 }, { -45947, 10, -4 }, { -38081, 10, -4 }, { -56209, 10, -4 }, { -40474, 10, -4 }, { 9735, 10, -4 }, { -58601, 10, -4 }, { -50735, 10, -4 }, { -32065, 10, -4 }, { 30758, 10, -4 }, { 26462, 10, -4 }, { 44316, 10, -4 }, { 54737, 10, -4 }, { 47079, 10, -4 }, { 67919, 10, -4 }, { 60261, 10, -4 }, { 70681, 10, -4 }, { 93709, 10, -4 }, { -21309, 10, -4 }, { -33235, 10, -4 }, { -16341, 10, -4 }, { -13859, 10, -4 }, { -27933, 10, -4 }, { -34251, 10, -4 }, { -17868, 10, -4 }, { -43116, 10, -4 }, { -32053, 10, -4 }, { -10238, 10, -4 }, { -30043, 10, -4 }, { -62468, 10, -4 }, { -66582, 10, -4 }, { -52687, 10, -4 }, { -23123, 10, -4 }, { -28956, 10, -4 }, { -37581, 10, -4 }, { 31885, 10, -4 }, { 52991, 10, -4 }, { 39126, 10, -4 }, { 75533, 10, -4 }, { 62353, 10, -4 }, { 103303, 10, -4 }, { 92641, 10, -4 }, { 94115, 10, -4 } }, y { { -7048, 10, -4 }, { 18245, 10, -4 }, { -16569, 10, -4 }, { -4064, 10, -4 }, { -2649, 10, -3 }, { -2254, 10, -4 }, { -11394, 10, -4 }, { -489, 10, -3 }, { -2974, 10, -4 }, { -21388, 10, -4 }, { -35692, 10, -4 }, { -37856, 10, -4 }, { -13277, 10, -4 }, { -27321, 10, -4 }, { -18074, 10, -4 }, { 8127, 10, -4 }, { 19318, 10, -4 }, { 8937, 10, -4 }, { 3132, 10, -3 }, { 1848, 10, -4 }, { 20939, 10, -4 }, { 32131, 10, -4 }, { 43289, 10, -4 }, { 6954, 10, -4 }, { 19138, 10, -4 }, { 4606, 10, -4 }, { 11592, 10, -4 }, { -4684, 10, -4 }, { 9287, 10, -4 }, { -6989, 10, -4 }, { -3, 10, -4 }, { 5237, 10, -4 }, { -20299, 10, -4 }, { -38091, 10, -4 }, { -42851, 10, -4 }, { -37567, 10, -4 }, { -4784, 10, -3 }, { -587, 10, -3 }, { -1155, 10, -3 }, { -28904, 10, -4 }, { -28621, 10, -4 }, { 87, 10, -3 }, { 1871, 10, -3 }, { 374, 10, -4 }, { 21567, 10, -4 }, { 41417, 10, -4 }, { 43216, 10, -4 }, { 43453, 10, -4 }, { 52568, 10, -4 }, { 28387, 10, -4 }, { 18772, 10, -4 }, { -10219, 10, -4 }, { 15023, 10, -4 }, { -1423, 10, -3 }, { 2195, 10, -4 }, { 15982, 10, -4 }, { 2872, 10, -4 } }, z { { -859, 10, -3 }, { -13914, 10, -4 }, { -4437, 10, -4 }, { -22529, 10, -4 }, { -1907, 10, -4 }, { 10509, 10, -4 }, { -1458, 10, -4 }, { -9815, 10, -4 }, { -4545, 10, -4 }, { -8858, 10, -4 }, { -4914, 10, -4 }, { 10209, 10, -4 }, { 1335, 10, -3 }, { 1697, 10, -3 }, { -6407, 10, -4 }, { -131, 10, -4 }, { -2854, 10, -4 }, { 9282, 10, -4 }, { 3839, 10, -4 }, { -8851, 10, -4 }, { 15976, 10, -4 }, { 13255, 10, -4 }, { 932, 10, -4 }, { -5259, 10, -4 }, { -10083, 10, -4 }, { -1206, 10, -4 }, { -7304, 10, -4 }, { 8827, 10, -4 }, { -3371, 10, -4 }, { 12759, 10, -4 }, { 666, 10, -3 }, { 3867, 10, -4 }, { -19667, 10, -4 }, { -9067, 10, -4 }, { -9357, 10, -4 }, { 14493, 10, -4 }, { 12331, 10, -4 }, { 18401, 10, -4 }, { 17114, 10, -4 }, { 14258, 10, -4 }, { 27841, 10, -4 }, { -13425, 10, -4 }, { -10152, 10, -4 }, { 11611, 10, -4 }, { 23315, 10, -4 }, { 18552, 10, -4 }, { 7243, 10, -4 }, { -9571, 10, -4 }, { 2784, 10, -4 }, { -11477, 10, -4 }, { -15276, 10, -4 }, { 13761, 10, -4 }, { -8546, 10, -4 }, { 20587, 10, -4 }, { 818, 10, -3 }, { 5704, 10, -4 }, { -682, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03302A9300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 77457, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 45691, 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 { "100830 39 18411134744888147708", "10670039 82 18343012298860837009", "10951579 204 18056782969869870148", "11049842 53 18118434819515181574", "11315181 36 18335978761258015950", "12104220 1 18410285908863423717", "12107183 9 18334295366517901072", "12422481 6 18117552920952523702", "12988421 55 18261672559247585623", "13673619 4 12324252667076252253", "14395042 24 18338813290768591601", "14466204 15 18413108342368927952", "14856354 85 18409450318717364862", "14950920 106 17387431218574446347", "15021287 119 16877942750385149044", "15183329 4 17967807258975683362", "15320294 125 18041001721702744053", "15326921 28 18119513358860348268", "15444296 121 18410859875819369900", "15448158 71 18053383202654808409", "15604295 49 18058159696288889712", "15776043 110 18040156193319627128", "15799311 1 16515409581884019306", "16110190 28 18187368735625871900", "17818456 19 18336550515963232324", "19304671 126 17056973853577587569", "19438510 23 17488476170011801105", "21033648 29 17632004321688308680", "21756936 100 18343019987063345431", "229767 44 18334580105401140669", "23522609 53 17823158838105261556", "23569943 247 16734365180746258130", "3383291 50 18409732902402981035", "392239 28 18190765170816548155", "4197921 191 18187933940315921484", "4403749 210 18189326875620457948", "4938544 92 18413108377208389658", "5047190 69 18130781261859826656", "5104073 3 18189048854218510696", "58083652 198 17385717037229893772", "58260988 114 16660938793463210019", "6086070 43 16415468347317058066", "6201460 15 12617316586903095977", "6328613 192 18336265751769702956", "6371009 1 18410291411365246333", "6691757 9 18412546509570850587", "6700243 42 17410534221248400455", "7226269 152 18060700567725951200", "7288768 16 18261685766530516139", "9981440 41 18411707565235857611", "999808 66 15936411121924592184" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62782, 10, -2 }, { 2065, 10, -2 }, { 43, 10, -1 }, { 148, 10, -2 }, { 4659, 10, -2 }, { 8, 10, -2 }, { -4, 10, -2 }, { -805, 10, -2 }, { -758, 10, -2 }, { -913, 10, -2 }, { -85, 10, -2 }, { -1, 10, 0 }, { 13, 10, -2 }, { -199, 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 { 1325605, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3535, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 104, 116, 53, 135, 85, 175, 118, 73, 90, 170, 145, 123, 179, 42, 128, 36, 114, 174, 136, 142, 101, 18, 66, 151, 44, 28, 127, 172, 176, 119, 43, 30, 144, 168, 11, 20, 89, 137, 49, 154, 124, 143, 62, 126, 12, 129, 153, 185, 24, 163, 79, 117, 150, 63, 7, 169, 50, 177, 148, 41, 161, 108, 93, 113, 34, 102, 140, 160, 103, 88, 55, 27, 51, 91, 98, 21, 67, 158, 86, 138, 146, 132, 105, 106, 83, 38, 164, 186, 80, 58, 178, 181, 56, 187, 47, 152, 107, 39, 122, 156, 171, 84, 166, 17, 57, 78, 100, 162, 33, 149, 74, 165, 167, 31, 99, 61, 68, 121, 147, 72, 120, 94, 13, 54, 52, 10, 115, 16, 40, 65, 134, 184, 87, 25, 35, 173, 5, 180, 77, 29, 92, 22, 37, 111, 82, 109, 60, 1, 125, 97, 183, 15, 95, 141, 19, 3, 182, 131, 159, 46, 23, 76, 48, 59, 112, 130, 71, 26, 110, 96, 9, 32, 4, 45, 75, 157, 188, 8, 139, 69, 189, 70, 133, 14, 81, 64, 6, 155 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "39", "1 1.45", "10 0.42", "13 0.36", "15 0.57", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.08", "20 0.44", "21 -0.15", "22 -0.15", "23 0.14", "24 0.17", "25 -0.11", "26 0.05", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.65", "30 -0.15", "31 0.08", "32 0.28", "4 -0.65", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "50 0.15", "51 0.15", "52 0.15", "53 0.15", "54 0.15", "6 -0.36", "7 -0.85", "8 -0.49", "9 -0.57" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 82, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 8 donor", "5 2 9 20 24 25 rings", "6 16 17 18 19 21 22 rings", "6 26 27 28 29 30 31 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 32, 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 5 } }