9594974 -OEChem-05072406303D 39 41 0 0 0 0 0 0 0999 V2000 7.6454 0.0307 0.0012 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.4409 2.9165 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0749 -2.4406 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0081 0.4072 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2828 -0.0108 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3928 -0.1293 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3864 -1.1307 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0506 -0.5318 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7540 1.2287 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7264 -1.8808 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7673 -2.7871 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7198 -0.7302 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0953 1.6008 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0790 0.6199 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4664 -4.2487 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5924 0.7135 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1395 0.9581 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4619 1.7919 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0606 -0.5905 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8349 3.2224 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 1.5601 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4361 -0.8223 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3246 0.2530 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0203 2.0287 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2968 -2.2415 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5087 -1.4804 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1430 0.8307 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1992 1.3963 -0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3880 -4.8402 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8904 -4.5199 -0.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8939 -4.5188 0.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8215 2.0180 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0948 2.8144 -0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3911 -1.4458 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9266 4.3134 0.0034 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3253 2.8590 0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3268 2.8606 -0.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5296 2.3970 -0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8160 -1.8398 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 13 1 0 0 0 0 2 20 1 0 0 0 0 3 7 2 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 28 1 0 0 0 0 5 17 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 14 27 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 17 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 32 1 0 0 0 0 18 21 1 0 0 0 0 18 33 1 0 0 0 0 19 22 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 M END > 9594974 > 0.6 > 1 26 25 16 24 23 9 6 15 19 20 3 18 2 21 17 22 4 11 5 10 12 7 13 8 14 > 32 1 -0.19 10 -0.15 11 0.17 12 -0.15 13 0.08 14 -0.15 15 0.14 16 0.09 17 0.3 18 -0.15 19 -0.15 2 -0.36 20 0.28 21 -0.15 22 -0.15 23 0.19 24 0.15 25 0.15 26 0.15 27 0.15 28 0.4 3 -0.62 32 0.06 33 0.15 34 0.15 38 0.15 39 0.15 4 -0.46 5 -0.49 7 0.31 8 0.1 9 -0.15 > 4 > 7 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 6 16 18 19 21 22 23 rings 6 3 6 7 8 10 11 rings 6 6 7 9 12 13 14 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 5 > 0092685E00000001 > 81.5041 > 35.554 > 10050765 1 18266459803132437027 10165383 225 18341614764375587273 10319926 262 18269542983785679322 10411042 1 17906172103510347971 10595046 47 18263082292089296276 10835480 77 18272927259196862128 11315181 36 18113619027267607332 11405975 8 18337105774215515904 11524674 6 17704353290576795454 11796584 16 18341896303781730954 12107183 9 18191297174950489434 12236239 1 17967532393711112952 12293681 160 17846214398221647633 12390115 104 18270694086518825593 12788726 201 17774723039655123672 13073987 5 18335137626700165570 13167823 11 18335136557490860898 14508225 48 17838885290340574415 14790565 3 18266178336027703705 15021287 119 17385728010533510420 15042514 8 18120096332615597635 15183329 4 18410008832338743064 15230672 131 18336547110925123854 15250474 111 18263065752213275666 15400415 2 18410855469308901090 15927050 60 18411698768784691103 17844677 252 18338242686271110984 19141452 34 18335138726259227110 19489759 90 18202001048931190297 20554085 129 17915157062816762731 20681677 155 18335136501413478898 21033648 29 18342164579416983121 21065198 57 18339641273624988552 21236236 1 18412261744691603589 21279426 13 18270970020565621054 21421861 104 17823123537737121162 23402539 116 18343297080714530357 23559900 14 18199180862236946184 3004659 81 18408323290220416946 3545911 37 18412828006017174856 4073 2 18115028627851562138 4214541 1 18410574019986027620 5104073 3 18261668255637686032 5265222 85 18267877253866491606 5283173 99 18413107281744140744 5364581 5 17910941767418045376 5385378 56 18122633756238341369 559249 180 18410290311684611762 56616090 46 18411705348452126878 58260988 114 16154284934816354003 59755656 215 18342182133733785518 59755656 520 18408316679564317111 6327066 14 18190454970798524445 7226269 152 18059858337550442449 77188 2 17473826607748763807 9981440 41 18335147462550021443 > 445.24 16.7 3.61 0.6 22.88 2.09 0 -10.02 -0.01 -6.03 0 -0.01 0 -0.01 > 973.787 > 243.5 > 2 5 10 $$$$