2662 -OEChem-04252409403D 40 42 0 0 0 0 0 0 0999 V2000 4.7676 -1.6195 -0.0537 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.4770 -1.1414 0.0590 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4403 -2.7198 -1.0181 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3905 -2.6771 1.1609 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0701 -2.5060 -1.1686 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4593 -0.3433 0.0640 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 -0.6091 0.0008 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9146 -1.6491 0.0232 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9611 -2.4846 1.4068 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6790 0.6098 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3119 -0.8476 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9888 1.8763 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0284 0.3453 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1133 -1.0599 0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1712 0.0736 0.5713 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8004 -2.0021 -0.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0473 -1.3212 -0.0383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6418 2.5033 1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6685 2.4740 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 -0.1643 0.5581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1748 -2.2401 -0.6213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 4.3255 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0257 3.7278 1.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 3.6985 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3333 -1.8842 0.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 5.6351 -0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8340 1.0660 0.0117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8822 0.8828 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1471 -2.7316 -1.0796 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9005 2.0620 2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9308 1.9975 -2.1906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 0.5406 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5435 -3.1494 -1.0875 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2889 4.2074 2.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 4.1532 -2.2271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7762 6.2224 -0.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8101 6.2376 0.7813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1414 5.4730 -0.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1724 -3.4879 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 -2.0089 2.1834 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 25 1 0 0 0 0 3 25 1 0 0 0 0 4 25 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 14 2 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 13 2 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 27 1 0 0 0 0 14 25 1 0 0 0 0 15 20 1 0 0 0 0 15 28 1 0 0 0 0 16 21 2 0 0 0 0 16 29 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 24 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 22 26 1 0 0 0 0 23 34 1 0 0 0 0 24 35 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 M END > 2662 > 0.8 > 2 4 3 1 > 37 1 1.45 10 -0.2 11 -0.02 12 0.05 13 -0.15 14 0.11 15 -0.15 16 -0.15 17 -0.01 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 1.2 26 0.14 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.42 4 -0.34 40 0.42 5 -0.65 6 -0.65 7 0.59 8 -0.71 9 -0.98 > 4 > 7 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 5 7 8 10 13 14 rings 6 11 15 16 17 20 21 rings 6 12 18 19 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00000A6600000002 > 59.8363 > 35.54 > 10165383 225 16539364327716296588 10411042 1 18410856559645519062 10670039 82 18338252470886684828 10937287 8 17041196840897341764 1100329 8 18338524041163116217 11045515 52 18334857208048156181 11056379 131 18122069702204193686 12107183 9 17036122608121269978 12160290 23 17767658599947366353 12173636 292 17474391275140464628 12342043 65 17631461068735417302 12403259 226 18271802377033147058 12788726 201 18044372725584926043 13009979 54 18188788140855350094 13140716 1 18411135796959826744 133893 2 17973181779086643441 13690498 29 18127708032513428190 138480 1 14735637350806088036 14028597 1 17340438168823567209 14347332 77 18265613174393764174 14508225 48 18411973642221620429 14713325 29 18125444107784824230 14790565 3 17330273282345358721 15042514 8 18266460901894524035 15131766 46 15336826592565608194 15230672 131 17040371116656412886 15439362 3 18049154764190791653 15927050 60 17476929420407430294 15961568 22 18411421735399406212 16087824 20 18122628250497196489 167882 2 18049440649845558253 17980427 23 17846226540436934545 1813 80 18271542964892135327 19611394 137 17899145081604654018 20238998 120 18412543189419316497 20600515 1 18200044928015826445 21033650 10 17831047657999053390 21049683 271 18116725203366260188 21120745 212 18268452169150854708 21304253 13 18412831261766247009 21304303 172 18200882764798254081 21304303 282 17254797942232395780 21641784 216 18338536157260096724 21796203 349 17977139973269772915 22907989 373 18192707856821756140 22956985 138 17756148143481889570 23366157 5 18045778159470269527 23402539 116 18409725132274191047 23557571 272 18269280058092523662 23559900 14 18337101393417692515 23845131 108 17187015189796562601 249999 5 17978514461983645027 283562 15 18263364698647045194 3091708 16 9210391756775876185 3380486 145 18266471914502095889 4017518 198 17548139287382578508 4409770 3 17973713689205914981 46194498 28 17832666392444293031 469060 322 18339934722880681560 5385378 56 17906464577623166097 6442390 28 17331974824045167345 6669772 16 17619639415665217724 6679774 75 17540519646052821480 6700243 42 17770814271903221326 7364860 26 18123753316525541465 7399639 24 18130497557974170478 81228 2 18194417593097105723 9981440 41 17110999349223755232 > 490.41 8.98 6.23 1.06 6.4 10.24 0.01 -13.07 0.41 -2.38 -0.38 0.21 0.26 0.22 > 1065.797 > 273.5 > 2 5 10 $$$$