59990162 -OEChem-04272400583D 52 55 0 0 0 0 0 0 0999 V2000 -2.2302 -1.2439 2.3893 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7984 0.9686 0.9839 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1759 0.2010 1.5076 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8697 0.2836 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7254 -0.5264 0.7076 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1078 0.3154 -1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3891 0.5262 0.1138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3662 -0.7935 -0.3969 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1949 1.1062 0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5394 1.1106 -0.3503 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1770 -0.4501 -0.6057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7536 1.0888 -0.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2907 0.2771 0.8603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 -0.5602 1.3961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9953 0.3952 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 -1.2950 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5604 -1.3735 -0.8550 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0192 -1.2538 0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1498 -1.4943 -0.4345 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9728 -0.9026 0.0248 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3291 1.1631 -2.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6056 1.2270 0.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1775 2.5034 1.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4190 1.9476 -0.8866 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5049 -0.4289 -1.2909 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7600 -0.6625 -0.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7825 0.6353 -0.3081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6070 -2.7646 -1.4071 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9132 1.7031 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6869 -1.9268 2.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8416 -1.8552 0.9002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0836 -2.5085 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0524 -1.4779 -0.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6419 0.8596 -3.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 1.1147 -2.7277 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1592 2.2183 -2.0510 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 2.2472 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8409 1.9119 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8125 3.2011 0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5441 2.5773 2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1398 2.8644 1.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1034 2.7453 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7842 2.5077 -1.7607 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3993 1.3584 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9376 0.5769 -1.2755 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4200 -0.7904 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2246 -1.0855 -0.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6879 -1.1041 -1.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 1.1895 -0.2789 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6194 -3.0504 -1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9691 -2.8486 -2.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2860 -3.4896 -0.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 3 1 0 0 0 0 2 15 1 0 0 0 0 2 38 1 0 0 0 0 3 13 2 3 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 11 2 0 0 0 0 6 21 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 22 2 0 0 0 0 8 17 2 0 0 0 0 8 19 1 0 0 0 0 9 15 2 0 0 0 0 9 23 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 10 24 1 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 12 29 1 0 0 0 0 13 14 1 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 30 1 0 0 0 0 17 26 1 0 0 0 0 17 28 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 27 1 0 0 0 0 22 37 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 M END > 59990162 > 0.6 > 1 2 3 4 > 35 1 -0.57 10 -0.12 11 -0.14 12 -0.18 13 0.44 14 0.48 15 0.1 16 -0.15 17 -0.14 18 -0.15 19 -0.15 2 -0.46 20 -0.15 21 0.14 22 -0.15 23 0.14 24 0.14 25 0.14 26 -0.15 27 -0.15 28 0.14 29 0.15 3 -0.49 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.4 4 0.03 48 0.15 49 0.15 5 0.09 6 -0.14 9 -0.14 > 2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 10 12 13 14 rings 6 4 5 6 11 16 18 rings 6 7 8 17 22 26 27 rings 6 7 8 9 15 19 20 rings > 28 > 0 > 0 > 0 > 1 > 0 > 1 > 115 > 0393609200000001 > 124.2798 > 35.579 > 10 15 18335132155677072472 10076449 9 17168148962692263499 10299344 5 17060340733889485255 10670039 82 16877939395561938461 10673678 19 17898306128774301372 11719270 70 18335693928487922226 12166972 35 17275383218287429064 12236239 1 16486978405479832696 12596602 18 15697994154371105298 12616971 3 16845294964263897881 13402501 40 18334297573788349274 13533116 47 17704070716045771328 13540713 4 17388266903462967201 13668630 136 17846501434669290087 13782708 43 18410576145947736814 14294032 229 16081917132027594981 15082195 135 17531261543319110270 15131766 46 16484134093812427689 15183329 4 18040431066614741561 15188451 53 13829835929776521805 15320294 125 15985097514283499245 15419008 47 18259982686943246405 15483637 11 17984416606006061206 200 152 17989489610462710360 20028762 73 17274826818460347446 21033650 10 17313105198910289013 21623969 137 18131357401298682398 21792934 111 12319736973686457875 21792961 116 18335994086909376006 22061861 79 18413388739366603327 221357 26 18412543198082883320 2215653 11 18335419079896064897 22393880 68 18261107499769429163 23522609 53 16701200705363430760 23559900 14 18186802512575197872 23569914 152 17402310595695240047 2838139 119 12396298170908219207 314194 84 17775569715385585578 3411729 13 13685429431370356018 34797466 226 18113623421108978100 3633792 109 18202282494481479073 3882209 13 17398092864997557882 4015057 19 18272654596827833417 4098825 35 18271526403846485817 437815 12 18409731776789025461 44880568 143 18113618967217616125 46194498 28 18334012813752936716 5283173 99 17822286860300477173 54039377 194 17631740353616053838 59755656 215 18114180826417973178 6608658 132 15936685965709312085 > 560.4 19.73 1.98 1.61 1.21 0.14 0.09 6.01 -7.49 -2.68 -0.23 2.1 0.09 2.72 > 1246.297 > 302.6 > 2 5 10 $$$$