4766 -OEChem-05092409503D 39 42 0 0 0 0 0 0 0999 V2000 -0.2211 2.2197 -1.7688 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0708 0.5916 -1.6307 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5913 2.5469 -2.1003 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9170 2.7432 -2.4932 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8292 -2.8381 0.3297 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6874 -3.1152 0.2276 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0124 0.0913 -0.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 1.3508 0.6075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0140 2.5506 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2951 -0.7002 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 -0.7752 -0.1234 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3813 1.4166 1.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1070 3.8022 0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5894 -1.7456 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2632 -1.9119 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1906 -0.3740 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4361 -0.4257 -0.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4764 2.6688 2.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3393 3.8525 1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7769 -2.4634 -0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4098 -2.6977 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 -1.0919 1.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5826 -1.2115 -0.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6712 -2.1365 0.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5695 -2.3474 0.1126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4929 0.5143 2.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 4.7095 -0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9064 -2.0134 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -2.2020 1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0233 0.4326 1.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4760 0.4580 -1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6606 2.7250 3.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4198 4.8132 2.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9937 -3.2747 -1.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3883 -3.5772 1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0723 -0.8318 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4837 -0.9326 -1.2363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8679 -3.5225 -0.3602 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4990 -3.8587 0.8256 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 2 7 1 0 0 0 0 5 24 1 0 0 0 0 5 38 1 0 0 0 0 6 25 1 0 0 0 0 6 39 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 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 16 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 27 1 0 0 0 0 14 20 1 0 0 0 0 14 28 1 0 0 0 0 15 21 1 0 0 0 0 15 29 1 0 0 0 0 16 22 2 0 0 0 0 16 30 1 0 0 0 0 17 23 2 0 0 0 0 17 31 1 0 0 0 0 18 19 2 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 20 24 2 0 0 0 0 20 34 1 0 0 0 0 21 25 2 0 0 0 0 21 35 1 0 0 0 0 22 24 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 M END > 4766 > 0.6 > 1 2 > 39 1 1.49 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.46 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 0.08 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.65 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.45 39 0.45 4 -0.65 5 -0.53 6 -0.53 7 0.71 8 -0.14 9 -0.01 > 2.4 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 5 1 2 7 8 9 rings 6 10 14 16 20 22 24 rings 6 11 15 17 21 23 25 rings 6 8 9 12 13 18 19 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0000129E00000001 > 66.523 > 40.674 > 10165383 225 16532341205878296395 11578080 2 18411407415002943273 12160290 23 17833807401165094238 12173636 292 17479175259091247696 12643181 29 17044584445362003406 12788726 201 18267882596357882378 13004483 165 18339929194894053739 13134695 92 18343298210564982399 13140716 1 18342739563842017010 13149001 5 17907258162297778701 13533116 47 18122071068563593251 13911987 19 17172120492458716646 13955234 65 17979364384535693939 14178342 30 17403169799950890343 14787075 74 18126296469856697852 14817 1 12979252896424913648 14863182 85 17329422256256195103 14955137 171 17984176821991587883 15131766 46 15623931060384514770 16945 1 18053396400260399856 17980427 23 16630525133591587497 17980427 26 17554882548475337677 1813 80 18260545662312491178 20567600 347 17190373626250884267 20600515 1 18269849618243044157 20602899 9 17470435240750632156 20691752 17 17476934914119117985 21120745 212 18197243398226154734 2255824 54 18053106404211375479 22907989 373 18123756357320066238 23419403 2 18199445762470735025 25222932 49 16119915507166457103 283562 15 18264210223342421898 3091708 16 8705707157846059154 3380486 145 17841958270214638630 376196 1 15763028313450585721 394222 165 17183977496582069201 4409770 3 18121776123935594823 469060 322 18187098247629353668 497634 4 18194415394575374350 5895379 119 16053831301997819667 59444896 2 17761263977569712092 59755656 520 17404864752843241062 7364860 26 17914058860969641931 81228 2 18047210560738204378 9999458 23 17768530847617755929 > 488.99 5.55 5.23 2.03 2.81 2.96 0.3 -9.12 -0.55 -2.41 -1.03 -0.17 2.34 0.18 > 1083.472 > 263.8 > 2 5 10 $$$$