5353389 -OEChem-03292405333D 33 34 0 0 0 0 0 0 0999 V2000 3.0685 -1.4256 2.0560 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3926 -2.6074 1.3330 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8398 -3.0328 -0.0768 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2565 1.7131 -2.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4070 -2.2259 -0.5440 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6567 4.3013 0.9540 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4509 0.2707 -0.7256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8688 0.9031 0.4586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5957 1.4527 -0.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9819 2.0020 0.8068 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1980 2.2984 0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -0.0190 0.5644 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7086 -0.3420 1.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8242 -0.5169 -1.7996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8794 1.0943 -0.4835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6643 -1.1344 0.7880 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5590 -1.3959 0.7326 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0513 -1.9411 -0.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6312 -1.6324 -1.5760 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5697 -1.2047 -0.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7300 0.0405 -0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0025 3.4019 0.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 2.6069 1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5832 0.5817 1.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9296 -0.5002 1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5092 -0.2975 -2.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0168 2.0590 -0.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 -2.2525 -2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5131 0.2032 -1.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6180 -2.2280 2.0251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0655 -3.2170 0.9833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0051 -3.4692 -0.9302 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0417 -1.9100 -1.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 30 1 0 0 0 0 2 17 1 0 0 0 0 2 31 1 0 0 0 0 3 18 1 0 0 0 0 3 32 1 0 0 0 0 4 9 2 0 0 0 0 5 20 1 0 0 0 0 5 33 1 0 0 0 0 6 22 3 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 23 1 0 0 0 0 11 22 1 0 0 0 0 12 16 1 0 0 0 0 12 24 1 0 0 0 0 13 17 1 0 0 0 0 13 25 1 0 0 0 0 14 19 2 0 0 0 0 14 26 1 0 0 0 0 15 21 2 0 0 0 0 15 27 1 0 0 0 0 16 18 2 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 21 29 1 0 0 0 0 M END > 5353389 > 0.6 > 1 11 5 47 33 58 26 10 30 55 43 17 35 50 25 52 8 21 2 29 57 18 3 56 6 19 7 27 49 22 38 41 51 48 37 12 28 36 60 44 20 31 15 59 4 34 14 9 42 46 13 32 24 40 53 45 39 16 23 54 > 33 1 -0.53 10 -0.18 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.08 17 0.08 18 0.08 19 -0.15 2 -0.53 20 0.08 21 -0.15 22 0.49 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.53 30 0.45 31 0.45 32 0.45 33 0.45 4 -0.57 5 -0.53 6 -0.56 7 0.09 8 0.03 9 0.47 > 3 > 8 1 1 donor 1 2 donor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 6 7 12 14 16 18 19 rings 6 8 13 15 17 20 21 rings > 22 > 0 > 0 > 1 > 0 > 0 > 1 > 264 > 0051AFAD00000001 > 67.0747 > 40.606 > 11578080 2 17822274761383210892 12363563 72 18342460305121230391 12553582 1 18268730323700464307 12633257 1 17557990533013425082 12788726 201 17978812124370730556 13083527 12 18198041776389880489 13965767 371 13373628098166511248 14081887 123 18051118199773499842 14787075 74 18263656207178938828 14863182 85 17687191198061505181 16752209 62 17754737126312613941 17134984 74 17050466248449206927 20197701 30 17902517322174081884 20567600 347 17690842680287622057 20600515 1 18118383069686320024 20602899 9 17106764052013536300 20645477 70 18127129908349969199 20775438 99 17834378396178635407 20832881 197 18337677413056666441 21421861 104 18199764698653173441 21452121 199 18411701006103072624 21731516 1 18337411377822532299 23419403 2 17682356477972985324 23559900 14 18341885282009497736 23728640 28 17762633793106050249 257057 1 18411704257456697261 3797600 57 13613371836562170255 7364860 26 18197220449641177921 81228 2 17841442427077781569 9709674 26 18337951311373534683 > 418.42 6.49 3.99 1.59 2.54 3.16 0.24 -6.46 0.22 -1.65 -1.09 -0.79 -0.2 0.37 > 912.685 > 224.5 > 2 5 10 $$$$