PC-Compounds ::= { { id { id cid 53206458 }, 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 }, element { cl, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 23, 25, 25, 26, 26, 27, 28 }, aid2 { 24, 13, 14, 8, 13, 29, 6, 14, 36, 17, 27, 28, 9, 10, 11, 14, 15, 30, 16, 31, 13, 19, 20, 16, 32, 33, 18, 23, 25, 26, 21, 34, 22, 35, 24, 37, 24, 38, 39, 40, 41, 27, 42, 28, 43, 44, 45 }, order { single, double, double, single, single, single, single, single, single, double, double, single, single, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { planar { left 6, ltop -1, lbottom 5, right 17, rtop 23, rbottom 18, parity opposite, type planar } }, 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 }, conformers { { x { { 4148, 10, -4 }, { -40568, 10, -4 }, { -1966, 10, -4 }, { -22165, 10, -4 }, { 3, 10, -1 }, { 15952, 10, -4 }, { 64567, 10, -4 }, { -27414, 10, -4 }, { -19543, 10, -4 }, { -40666, 10, -4 }, { -24923, 10, -4 }, { -20679, 10, -4 }, { -28681, 10, -4 }, { -5657, 10, -4 }, { -46047, 10, -4 }, { -38176, 10, -4 }, { 2381, 10, -3 }, { 37975, 10, -4 }, { -26853, 10, -4 }, { -6826, 10, -4 }, { -19175, 10, -4 }, { 853, 10, -4 }, { 19552, 10, -4 }, { -5322, 10, -4 }, { 48006, 10, -4 }, { 41225, 10, -4 }, { 61025, 10, -4 }, { 54548, 10, -4 }, { -12586, 10, -4 }, { -47417, 10, -4 }, { -18898, 10, -4 }, { -56361, 10, -4 }, { -42364, 10, -4 }, { -37626, 10, -4 }, { -1602, 10, -4 }, { -162, 10, -4 }, { -24119, 10, -4 }, { 11632, 10, -4 }, { 26875, 10, -4 }, { 10265, 10, -4 }, { 18012, 10, -4 }, { 46093, 10, -4 }, { 3373, 10, -3 }, { 69225, 10, -4 }, { 57604, 10, -4 } }, y { { 60632, 10, -4 }, { 12313, 10, -4 }, { -27016, 10, -4 }, { -837, 10, -4 }, { -17446, 10, -4 }, { -15545, 10, -4 }, { -3095, 10, -4 }, { -13987, 10, -4 }, { -24974, 10, -4 }, { -15862, 10, -4 }, { -37835, 10, -4 }, { 23294, 10, -4 }, { 11254, 10, -4 }, { -23366, 10, -4 }, { -28722, 10, -4 }, { -39707, 10, -4 }, { -10008, 10, -4 }, { -7588, 10, -4 }, { 35428, 10, -4 }, { 22706, 10, -4 }, { 46973, 10, -4 }, { 34251, 10, -4 }, { -5837, 10, -4 }, { 46385, 10, -4 }, { -7768, 10, -4 }, { -5163, 10, -4 }, { -5485, 10, -4 }, { -2995, 10, -4 }, { -359, 10, -4 }, { -7944, 10, -4 }, { -4649, 10, -3 }, { -30199, 10, -4 }, { -49721, 10, -4 }, { 36102, 10, -4 }, { 13595, 10, -4 }, { -14712, 10, -4 }, { 56357, 10, -4 }, { 33661, 10, -4 }, { 638, 10, -4 }, { -88, 10, -4 }, { -14765, 10, -4 }, { -9888, 10, -4 }, { -4857, 10, -4 }, { -5591, 10, -4 }, { -1041, 10, -4 } }, z { { 4092, 10, -4 }, { -582, 10, -3 }, { 18887, 10, -4 }, { 43, 10, -3 }, { -1605, 10, -4 }, { 1766, 10, -4 }, { 4277, 10, -4 }, { 18, 10, -4 }, { 3468, 10, -4 }, { -391, 10, -3 }, { 2988, 10, -4 }, { -816, 10, -4 }, { -2386, 10, -4 }, { 7596, 10, -4 }, { -439, 10, -3 }, { -94, 10, -3 }, { -6992, 10, -4 }, { -3078, 10, -4 }, { 2223, 10, -4 }, { -2335, 10, -4 }, { 374, 10, -3 }, { -818, 10, -4 }, { -20934, 10, -4 }, { 2219, 10, -4 }, { -12706, 10, -4 }, { 10224, 10, -4 }, { -855, 10, -3 }, { 13352, 10, -4 }, { 375, 10, -3 }, { -6797, 10, -4 }, { 5627, 10, -4 }, { -7462, 10, -4 }, { -1322, 10, -4 }, { 3505, 10, -4 }, { -5036, 10, -4 }, { -10834, 10, -4 }, { 6119, 10, -4 }, { -2105, 10, -4 }, { -25806, 10, -4 }, { -20513, 10, -4 }, { -2706, 10, -3 }, { -23163, 10, -4 }, { 18059, 10, -4 }, { -15656, 10, -4 }, { 23578, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032BDDBA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 966011, 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 { 45679, 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 { "10006869 2 18047194051822766475", "10050765 1 17690280830907391815", "10256941 240 17611718156279506108", "10411042 1 18267022936994096063", "10937287 8 17762056540917171453", "1100329 8 18410015451237118213", "11059845 2 17760057659675953826", "11476731 47 16246302646038960549", "12107183 9 17757541964007975618", "12156800 1 15579441538020290671", "12166972 35 17604990492982555823", "12293681 160 18187914093762994507", "12788726 201 18261968422174996006", "13540713 4 17538835194450746155", "138480 1 15816503520617144269", "13911987 19 18118951513509334701", "14647877 51 18194959879673150729", "14784336 7 18042388300677196482", "15400415 2 17690560789459966776", "15419008 47 18059575832366786042", "15961568 22 18196087979241545984", "15968369 153 18058158609377112068", "17627616 140 17974300008177140596", "17818456 19 18190167985030593906", "21033650 10 18190486912375242190", "21133410 127 16889502741084335684", "21133410 221 17627184054481817424", "2132832 1 18115030826210043358", "21344244 246 17476343381274977935", "21796203 349 17901991626671748681", "23557571 272 18343591732730253886", "23559900 14 18122337149807211379", "373842 8 18121491617145152656", "469060 322 18339381715708355587", "508706 21 18271236119833848288", "550186 7 18271529689295981830", "6371009 1 17471551253711402433", "6700243 42 17842313429755905718", "7808743 9 18267021652888123384", "9981440 41 17975419005828328329" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54643, 10, -2 }, { 1094, 10, -2 }, { 767, 10, -2 }, { 116, 10, -2 }, { 1731, 10, -2 }, { 1298, 10, -2 }, { -9, 10, -2 }, { -922, 10, -2 }, { -63, 10, -2 }, { -818, 10, -2 }, { 143, 10, -2 }, { 121, 10, -2 }, { -57, 10, -2 }, { 24, 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 { 1173284, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3008, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 5, 22, 30, 20, 9, 29, 32, 11, 18, 8, 12, 23, 4, 27, 31, 7, 17, 28, 10, 6, 24, 2, 21, 19, 25, 16, 26, 14, 13, 15, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.09", "13 0.54", "14 0.54", "15 -0.15", "16 -0.15", "17 0.3", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.06", "24 0.18", "25 -0.15", "26 -0.15", "27 0.16", "28 0.16", "29 0.37", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.37", "37 0.15", "38 0.15", "4 -0.55", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.37", "6 -0.51", "7 -0.62", "8 0.12", "9 0.09" } }, { 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 { 7, 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "6 12 19 20 21 22 24 rings", "6 7 18 25 26 27 28 rings", "6 8 9 10 11 15 16 rings" } } }, count { heavy-atom 28, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }