PC-Compounds ::= { { id { id cid 49783218 }, 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 }, element { f, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21 }, aid2 { 19, 12, 14, 10, 11, 12, 7, 14, 31, 14, 16, 37, 8, 9, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 13, 15, 32, 33, 34, 35, 36, 17, 18, 19, 38, 20, 39, 21, 21, 40, 41 }, order { 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, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, 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 }, conformers { { x { { -62943, 10, -4 }, { 58323, 10, -4 }, { -12971, 10, -4 }, { 37149, 10, -4 }, { 1881, 10, -4 }, { -20103, 10, -4 }, { 13585, 10, -4 }, { 20508, 10, -4 }, { 23343, 10, -4 }, { 27976, 10, -4 }, { 30837, 10, -4 }, { 50812, 10, -4 }, { 56484, 10, -4 }, { -10771, 10, -4 }, { 71224, 10, -4 }, { -33924, 10, -4 }, { -41771, 10, -4 }, { -39708, 10, -4 }, { -55404, 10, -4 }, { -5334, 10, -3 }, { -61189, 10, -4 }, { 10163, 10, -4 }, { 27737, 10, -4 }, { 13272, 10, -4 }, { 18067, 10, -4 }, { 30691, 10, -4 }, { 33166, 10, -4 }, { 20944, 10, -4 }, { 24005, 10, -4 }, { 38293, 10, -4 }, { 2992, 10, -4 }, { 55037, 10, -4 }, { 51308, 10, -4 }, { 76802, 10, -4 }, { 75362, 10, -4 }, { 7307, 10, -3 }, { -16623, 10, -4 }, { -37392, 10, -4 }, { -34299, 10, -4 }, { -57858, 10, -4 }, { -71803, 10, -4 } }, y { { 23049, 10, -4 }, { 7851, 10, -4 }, { -20044, 10, -4 }, { 3498, 10, -4 }, { -4645, 10, -4 }, { 1409, 10, -4 }, { -13091, 10, -4 }, { -11923, 10, -4 }, { -996, 10, -3 }, { 1328, 10, -4 }, { 3184, 10, -4 }, { 6059, 10, -4 }, { 6582, 10, -4 }, { -8845, 10, -4 }, { 9783, 10, -4 }, { 1182, 10, -4 }, { 12449, 10, -4 }, { -10307, 10, -4 }, { 12228, 10, -4 }, { -10526, 10, -4 }, { 74, 10, -3 }, { -23445, 10, -4 }, { -2013, 10, -3 }, { -13056, 10, -4 }, { -964, 10, -3 }, { -18093, 10, -4 }, { 1368, 10, -4 }, { 9738, 10, -4 }, { 11734, 10, -4 }, { 4493, 10, -4 }, { 5003, 10, -4 }, { -3121, 10, -4 }, { 14338, 10, -4 }, { 2157, 10, -4 }, { 10219, 10, -4 }, { 1947, 10, -3 }, { 10123, 10, -4 }, { 21466, 10, -4 }, { -19406, 10, -4 }, { -19465, 10, -4 }, { 571, 10, -4 } }, z { { 2406, 10, -4 }, { 9914, 10, -4 }, { -2773, 10, -4 }, { 1396, 10, -4 }, { 5978, 10, -4 }, { 3548, 10, -4 }, { 5367, 10, -4 }, { -8263, 10, -4 }, { 16779, 10, -4 }, { -9852, 10, -4 }, { 14598, 10, -4 }, { 292, 10, -4 }, { -13671, 10, -4 }, { 1776, 10, -4 }, { -13128, 10, -4 }, { 548, 10, -4 }, { 3003, 10, -4 }, { -485, 10, -3 }, { 6, 10, -3 }, { -7792, 10, -4 }, { -5336, 10, -4 }, { 6571, 10, -4 }, { -9219, 10, -4 }, { -16421, 10, -4 }, { 26384, 10, -4 }, { 17404, 10, -4 }, { -1945, 10, -3 }, { -9973, 10, -4 }, { 15168, 10, -4 }, { 22506, 10, -4 }, { 8934, 10, -4 }, { -1853, 10, -3 }, { -19408, 10, -4 }, { -7584, 10, -4 }, { -23256, 10, -4 }, { -8357, 10, -4 }, { 7468, 10, -4 }, { 7206, 10, -4 }, { -7027, 10, -4 }, { -11996, 10, -4 }, { -7627, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "02F7A1B200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 406948, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 35573, 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 13695869264200326068", "10591671 39 18340490066310293255", "10670039 82 18202287961468958040", "10912923 1 18114169823022873971", "11089746 13 18260265287058229444", "11724838 91 16950288442139130627", "12236239 1 18113896065511576147", "12390115 104 17988929929981474321", "12555020 224 14117795821561720149", "12596602 18 16732983111519855209", "12670543 26 17704358753637570862", "12730499 353 17632579370217034182", "13631057 29 17604996004317263787", "13668630 136 14261346964594166085", "13862211 1 11600008738964271484", "14251752 14 17561365062990000990", "14251764 18 17603867823586717445", "14341114 176 14562527380170893228", "14528608 73 18341326764483080497", "15183329 4 17561371651675496058", "15188451 53 11025808613080784529", "15348495 7 13407086932531287516", "15475509 35 11170449346630914336", "15961568 22 18334297543618564533", "17857418 61 10664101155835722217", "19427546 20 18410847773455546455", "19784866 140 15410900651831091354", "19784866 240 12679468585958548562", "200 152 13758362184433288562", "20281389 69 18113894970706404756", "20526848 3 18041003955434046932", "20567600 247 12823298970431932636", "21637258 2 11815898933694096434", "22061861 79 15769774654240844533", "221357 26 16415480441359154784", "22224240 67 14851605522726886920", "2297311 6 17561083623005894777", "23035841 295 11240002256425202461", "23081809 10 18261384555219296410", "23559900 14 15123214581106026467", "26918003 58 13190337959443691039", "2767999 5 18113615698652115796", "2838139 119 18334297595310860340", "29717793 49 14333415549321379576", "300161 21 18260260824940604127", "3009799 131 16845574228065466194", "312425 54 11674866776032978149", "314194 84 13110973019685694526", "3472631 163 18261118529925427124", "34797466 226 17417811789996777457", "3545911 37 17988924483477788763", "4325135 7 18413105087506151151", "465052 167 11818990773724632712", "542803 24 18260264152907255811", "543368 44 18260267452217612349", "5924683 9 14563109065014507057", "59682541 52 17060063605904871292", "59755656 520 18334288790380405743" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 39821, 10, -2 }, { 1839, 10, -2 }, { 157, 10, -2 }, { 125, 10, -2 }, { 71, 10, -2 }, { 8, 10, -2 }, { 13, 10, -2 }, { 977, 10, -2 }, { -426, 10, -2 }, { -147, 10, -2 }, { 2, 10, -2 }, { 169, 10, -2 }, { -6, 10, -2 }, { -14, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 822291, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2266, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 55, 64, 6, 69, 19, 11, 40, 62, 17, 70, 34, 29, 13, 73, 72, 66, 75, 16, 14, 74, 59, 32, 21, 42, 53, 44, 18, 76, 41, 65, 60, 24, 20, 31, 85, 52, 7, 77, 79, 28, 71, 57, 80, 68, 86, 50, 30, 45, 2, 36, 33, 49, 84, 25, 46, 38, 5, 78, 15, 8, 37, 47, 12, 27, 9, 58, 54, 61, 67, 35, 39, 51, 22, 10, 82, 48, 26, 43, 23, 3, 63, 56, 83, 4, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "24", "1 -0.19", "10 0.3", "11 0.3", "12 0.57", "13 0.06", "14 0.69", "16 0.12", "17 -0.15", "18 -0.15", "19 0.19", "2 -0.57", "20 -0.15", "21 -0.15", "3 -0.57", "31 0.37", "37 0.37", "38 0.15", "39 0.15", "4 -0.66", "40 0.15", "41 0.15", "5 -0.73", "6 -0.55", "7 0.3" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "7", "1 15 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "1 6 donor", "6 16 17 18 19 20 21 rings", "6 4 7 8 9 10 11 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }