69302696 -OEChem-03282405073D 30 31 0 0 0 0 0 0 0999 V2000 3.6326 1.4430 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8514 1.1664 -0.4662 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5640 -1.3537 1.0084 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4041 -0.7264 -0.3334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6154 0.5091 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1105 -0.7982 -0.0453 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7409 0.7029 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3623 0.8415 0.5250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3712 -1.7922 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4836 -0.2398 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3171 -0.2076 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -0.5882 0.3906 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0540 0.2626 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8849 1.0961 0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4032 -1.2457 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2061 1.4260 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7243 -0.9159 -0.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1257 0.4200 -0.5346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5673 -1.7277 -0.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0764 1.8805 0.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7957 -1.6261 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8966 -2.7788 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1897 -1.8095 0.0579 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9274 -1.6200 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1575 1.2918 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2098 1.9109 0.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1079 -2.2922 -0.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5204 2.4657 -0.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 -1.6991 -0.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1546 0.6766 -0.7692 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 7 1 0 0 0 0 2 7 2 0 0 0 0 3 11 2 0 0 0 0 4 6 2 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 5 8 2 0 0 0 0 6 19 1 0 0 0 0 8 11 1 0 0 0 0 8 20 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 13 1 0 0 0 0 12 13 2 3 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 14 16 1 0 0 0 0 14 26 1 0 0 0 0 15 17 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 69302696 > 0.6 > 1 25 10 5 21 6 11 2 24 4 7 17 15 22 19 3 20 14 23 12 16 8 9 13 18 > 27 1 -0.23 10 0.03 11 0.54 12 -0.18 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.57 20 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 4 -0.12 5 0.08 6 -0.15 7 0.71 8 -0.14 9 0.14 > 3.2 > 4 1 2 acceptor 1 3 acceptor 5 1 4 5 6 7 rings 6 10 14 15 16 17 18 rings > 18 > 0 > 0 > 1 > 1 > 0 > 1 > 4 > 042179A800000001 > 43.1005 > 20.298 > 10354089 29 15647055958120175045 10595046 47 18412262843781082205 10670039 82 15864350178139416558 11524674 6 15482389846472395455 11719270 70 18272649031442215358 11858739 19 17989208105743105294 12107183 9 17691124829816798497 12236239 1 18342739606976059081 12670543 26 18410013208504326583 12916748 109 18040719164425903553 13167823 11 18342736329858282399 13533116 47 17632579319162612750 13631057 29 16299237976981373371 13668630 136 16845299357888620684 14251718 22 18411418431983693999 14528608 73 18334292076203758659 14573314 32 18409730655569920109 14933364 13 18409169909441247049 15183329 4 18339644447109974099 15348495 7 8430305836175202333 15475509 35 13470140515256134956 15716309 27 10665231458411194929 15788980 27 17418371398381058237 17834072 33 18343299279874662855 17834072 8 18408608037155352038 17844677 252 18342463646874902929 1813 80 13973968709389537114 18222031 100 14979958068946237680 200 152 17846780702090566433 20281389 69 16877655760375043621 20369508 70 17203604904750923048 20645477 70 18343305830032573014 21150785 3 17775282806758248461 21267235 1 18409732894244880803 220451 1 17846503655388843559 22061861 79 17989488502455950607 221357 26 18412822478078286481 2297311 6 18202565099324784201 23402539 116 18413666911708694237 23402655 69 18411418414445174250 23536379 177 18343021077568079729 23559900 14 18272362118498480801 26918003 58 8286204950656803391 2767999 5 16370441168041090325 29717793 49 17988648458767013222 300161 21 18343297098205343338 3004659 81 18410576154885746462 32948 21 18411700963148040536 34797466 226 17989213684763295445 351380 3 13614525155719370861 3545911 37 18260829289837631995 4073 2 18113904913471396834 42 15 9943808897956510683 4214541 1 18413388722635198457 42788 4 18409166614884644517 465052 167 17346602984549166606 49783359 22 10087639295483600825 4990 188 18342177756265383115 542803 24 15068622678078110127 633830 44 18040432230572204786 7495541 125 17274818090537454121 90127 26 18186526505218377929 9971528 1 18186522115941221004 > 352.82 16.49 1.53 0.79 2.73 0.11 0.04 -0.06 -4.77 -0.61 -0.12 -0.03 0.09 0.17 > 757.629 > 196.6 > 2 5 10 $$$$