9485945 -OEChem-04242403073D 46 48 0 0 0 0 0 0 0999 V2000 1.2410 -0.7725 -0.4252 S 0 0 0 0 0 0 0 0 0 0 0 0 6.7497 -0.7080 -2.2093 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1879 0.7575 -1.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8942 -0.3497 1.7202 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3523 2.6937 -1.8295 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4150 0.0464 1.8727 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7663 0.2356 1.5051 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4287 4.1163 -0.3759 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4194 0.5979 3.2200 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4443 -0.8835 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7612 -0.3741 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5732 -0.0853 1.1421 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.3597 -0.9397 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -1.4590 -0.6703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2346 2.1013 3.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6547 -0.4009 -0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2975 -2.6318 -0.1136 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7798 -0.0048 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 -0.5181 -0.7051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6620 -2.7491 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5229 -1.6922 -0.1452 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1165 0.9855 -0.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 -1.2307 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3962 1.9549 -0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1215 0.7474 -1.2941 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4419 -1.4689 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7842 -0.4799 -1.3096 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2819 2.9317 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3932 0.1375 3.7925 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 0.3476 3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0738 -1.7203 -1.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0395 2.5925 2.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7131 2.3772 2.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2340 2.4968 4.2251 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6378 -3.4629 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7042 0.2928 -0.9375 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0544 -3.6633 0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5857 -1.7843 0.0589 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6073 1.9456 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1788 -2.0063 1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3490 2.4043 -1.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4059 1.7563 0.3073 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3885 1.5175 -2.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9585 -2.4241 -0.3995 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7518 4.8654 -0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2081 4.2864 0.2518 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 27 1 0 0 0 0 3 16 1 0 0 0 0 3 24 1 0 0 0 0 4 11 2 0 0 0 0 5 28 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 12 2 0 0 0 0 7 18 1 0 0 0 0 8 28 1 0 0 0 0 8 45 1 0 0 0 0 8 46 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 11 1 0 0 0 0 10 13 2 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 28 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 M END > 9485945 > 0.8 > 1 19 18 13 6 9 2 16 14 10 7 11 4 3 17 8 15 5 12 > 38 1 -0.24 10 0.12 11 0.62 12 0.65 13 -0.18 14 0.03 16 0.08 17 -0.15 18 0.18 19 -0.15 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.34 25 -0.15 26 -0.15 27 0.19 28 0.57 3 -0.36 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 43 0.15 44 0.15 45 0.37 46 0.37 5 -0.57 6 -0.42 7 -0.63 8 -0.8 9 0.3 > 6.4 > 7 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 10 11 12 rings 6 14 16 17 19 20 21 rings 6 18 22 23 25 26 27 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0090BE7900000001 > 77.4103 > 35.529 > 10165383 225 18127977404393331593 10670039 82 18260265222871064876 10906281 52 11819549256591034007 11049842 53 17830989378780738299 11578080 2 18053120431431815230 12166972 35 18201164338184510204 12236239 1 17022893554344900223 12760667 363 16845301531464306094 12788726 201 18186510004286121707 13673619 4 18200876287681817939 13782708 43 17845643884931499239 13994607 96 17313397681587440621 14114207 22 13397804735638519661 14251764 30 17987799738664318279 14713325 29 18410858716146025431 14787075 74 16950555619143072623 14910302 57 18200863067344829422 14955137 171 18191028005366265615 15183329 4 18335141973444666870 15324884 4 17910080802742500291 15484559 13 15403891028859831024 15575132 122 17531800230759995429 17844677 252 18334296483140891590 17909252 39 18337392759387801948 21033650 10 18334580105727980872 21304303 282 17055556552876440240 22182313 1 17702356577191417120 2297311 6 18335421300837652175 23175994 123 17489303126803453155 23536364 44 17845935121951492200 23559900 14 18120646101456714767 255183 451 17830172768903177783 3004659 81 18202568402023064862 3610482 184 17823435815754996540 4058900 60 17550388441401476761 46194498 28 18269268127164232144 5080951 261 15481264873887916034 621550 5 18200592630745247921 6287921 2 17622144090542260689 > 540.25 12.97 3.07 2.36 12.43 2.61 1.72 -6.98 -7.06 -4.19 -0.66 1.17 1.66 1.6 > 1155.045 > 303.2 > 2 5 10 $$$$