54750327 -OEChem-04252420493D 53 56 0 1 0 0 0 0 0999 V2000 -4.3753 2.3930 2.0694 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 0.1625 -2.2544 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1991 2.8637 0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6529 -2.4034 -1.2286 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3802 -0.3628 -3.3658 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9805 0.0034 2.6271 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7659 -1.9939 -1.9101 O 0 5 0 0 0 0 0 0 0 0 0 0 1.4673 -3.2994 1.5637 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6461 -2.9074 -0.3031 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 1.4042 0.0647 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7009 -2.7956 1.8615 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 1.3307 -0.4303 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6515 0.0589 -1.3256 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2064 1.5615 0.2480 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7175 1.3052 0.6346 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9315 1.4993 -0.7907 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9060 0.1426 -1.4299 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3762 -0.0736 -2.1724 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8749 -1.2192 -0.5380 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6629 0.0188 1.4375 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2954 1.8544 -0.2480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2878 -1.2495 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8101 -0.8656 -1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1437 0.7297 0.1947 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9218 -0.5639 -0.3333 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0662 1.4315 1.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1728 2.5958 -0.7762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7428 3.1227 -0.2903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4243 -2.5468 1.4233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 0.9267 1.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7667 -1.6089 0.1140 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9700 -0.1235 1.5756 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7778 -1.3911 1.0513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 2.2059 -1.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0341 0.8367 1.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5482 2.1333 1.3369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7106 2.2345 -1.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8019 -0.6768 -2.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3602 3.5153 0.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8644 2.2030 1.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1728 0.4614 1.6212 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0590 1.6344 0.7057 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 2.5018 -1.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8373 3.5032 -0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2173 2.7556 -1.0717 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0901 3.9116 -0.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7579 3.4401 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8518 -3.1690 -0.6675 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7385 0.0209 2.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4057 -2.2121 1.3875 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4675 -2.1452 1.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9247 -3.6576 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7822 -3.0467 -0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 13 1 0 0 0 0 2 38 1 0 0 0 0 3 14 1 0 0 0 0 3 39 1 0 0 0 0 4 19 1 0 0 0 0 4 48 1 0 0 0 0 5 18 2 0 0 0 0 6 20 2 0 0 0 0 7 23 1 0 0 0 0 8 29 2 0 0 0 0 9 31 1 0 0 0 0 9 53 1 0 0 0 0 10 15 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 15 20 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 1 0 0 0 0 21 28 2 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 30 2 0 0 0 0 25 31 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 30 32 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 49 1 0 0 0 0 33 50 1 0 0 0 0 M CHG 1 7 -1 M END > 54750327 > 0.8 > 1 3 4 2 > 42 1 -0.18 10 -0.81 11 -0.8 13 0.48 14 0.28 15 0.33 16 0.28 17 -0.12 18 0.49 19 -0.06 2 -0.68 20 0.49 21 -0.17 22 0.03 23 -0.18 24 0.03 25 0.03 26 0.27 27 0.27 28 -0.3 29 0.62 3 -0.68 30 0.18 31 0.08 32 -0.15 33 -0.15 38 0.4 39 0.4 4 -0.53 46 0.15 47 0.15 48 0.45 49 0.15 5 -0.57 50 0.15 51 0.37 52 0.37 53 0.45 6 -0.57 7 -0.85 8 -0.57 9 -0.53 > 2.4 > 15 1 10 cation 1 11 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 donor 6 12 13 14 16 17 18 rings 6 12 13 15 19 20 22 rings 6 16 17 21 23 24 25 rings 6 24 25 30 31 32 33 rings > 33 > 5 > 0 > 0 > 0 > 0 > 1 > 60 > 03436C7700000001 > 129.6427 > 76.269 > 10165383 225 15983993698633807087 1100329 8 15605998751420981589 11421498 54 17751954425581161541 11578080 2 17749940073087242013 11595378 159 18413392055455752801 12160290 23 16269639101484331196 12363563 72 14779260912703231005 12422481 6 17703782579928257506 12553582 1 18339917242327109653 12633257 1 18198060283673036523 12892183 10 18334017172811919081 13140716 1 18057619663552289885 13224815 77 18113338609105909729 13583140 156 18338499902935196541 13726171 33 17984173420472707712 13782708 43 15337724970273220502 14223421 5 18340491075637702709 14341114 328 18337394953836378992 14787075 74 18121501516463910676 14790565 3 18055363692983254668 14955137 171 17916597569089482712 15484559 13 10821825162690898345 17349148 13 16950569912536167064 17809404 112 15430021172023011195 17974551 9 17764846036154862723 1813 80 16732989700009807663 18981168 100 15338823313712251342 20764821 26 17170144609644339323 20775530 9 17171517676081361635 21033648 29 16056881346862795291 21421861 104 18334865991229727553 21756936 100 18057874935197421000 23419403 2 13718659442366812316 23559900 14 18126586530309464525 238 59 12036032169285900731 25222932 49 18194125337926990547 3797600 57 18201999975416323888 392239 28 18263640839173653834 44802255 64 8930430812743047598 460360 51 18262235517727910821 495365 180 16127816232402637541 6287921 2 18187363190691568290 6823239 73 17845116028754225157 7097593 13 18408882897924598865 > 624.08 9.27 3.45 2.35 3.19 0.68 -0.6 -1.21 5.28 -0.24 0.99 -0.84 0.63 -1.56 > 1376.496 > 332.7 > 2 5 10 $$$$