101686917 -OEChem-09042102273D 48 49 0 1 0 0 0 0 0999 V2000 -0.2679 -0.3775 0.6902 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9201 -0.9261 0.0942 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 2.3677 0.5089 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2561 2.8450 1.0221 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8822 1.1069 -0.6182 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4370 -2.8301 -1.1823 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9106 0.0782 0.0265 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3784 1.3561 0.7227 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7224 1.8307 0.1696 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1352 -1.0679 -0.2084 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7318 0.6842 0.1095 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1220 -0.5411 -0.5756 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0703 -0.0612 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2077 0.3719 0.0424 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0229 -0.8547 0.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8631 -2.1339 0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 -2.0330 0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0695 -1.7361 -0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0912 1.3916 -0.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 -3.3230 1.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 2.7308 0.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7768 1.1217 -1.7322 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6921 0.3012 -1.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4421 1.2010 1.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5986 2.2945 -0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5472 -1.5744 -0.9870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 0.4301 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8826 -0.3273 -1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5132 0.8235 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 -0.5352 -1.7955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 0.8161 0.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7170 -1.1936 -0.2933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6380 -0.5772 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6692 -2.8329 1.4037 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2877 -2.0332 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0073 -1.5196 -1.0639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6297 -3.8290 0.1266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6514 -4.0554 1.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2295 -3.0100 1.6519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 2.5193 -0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 2.4677 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6022 1.3217 -1.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5471 2.6240 1.0806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1711 3.1882 0.1054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8259 3.4231 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 1.8711 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 0.1568 -2.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0550 -3.5800 -1.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 3 8 1 0 0 0 0 3 40 1 0 0 0 0 4 9 1 0 0 0 0 4 41 1 0 0 0 0 5 11 1 0 0 0 0 5 42 1 0 0 0 0 6 18 1 0 0 0 0 6 48 1 0 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 11 12 1 0 0 0 0 11 27 1 0 0 0 0 12 18 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 M END > 101686917 > 0.8 > 1 27 43 2 12 34 11 28 9 22 37 20 39 13 25 42 16 29 7 38 4 10 6 24 33 40 14 30 35 15 19 36 3 18 17 31 26 32 8 41 44 21 5 23 > 28 1 -0.56 10 0.42 11 0.28 12 0.28 14 0.14 15 0.14 16 -0.28 17 -0.29 18 0.28 19 -0.28 2 -0.56 20 0.14 21 0.14 22 -0.3 3 -0.68 34 0.15 4 -0.68 40 0.4 41 0.4 42 0.4 46 0.15 47 0.15 48 0.4 5 -0.68 6 -0.68 7 0.56 8 0.28 9 0.28 > 6 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 6 10 13 14 15 16 17 rings 6 2 7 8 9 11 12 rings > 22 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 060F9E8500000001 > 47.575 > 60.959 > 10165383 225 17897735262646948869 10498660 4 17968363590332209053 10608611 8 18338515364748351345 10906281 52 18271257010723197646 1100329 8 16752404588259206363 11405975 8 18334011674995323986 116883 192 18127978503598510356 12173636 292 18334572486366404583 12403259 415 18114740439777664213 12500047 106 18334856155633449510 12553582 1 18054814813912049950 12788726 201 18052262787257354234 13544592 145 18336268942339443246 13583140 156 18272090555831334151 13944108 23 17327732904143812077 14251757 17 18411141333209432299 14341114 328 13335029244267680557 14790565 3 18121508951121566625 14866123 147 17116926816662296146 15375358 24 18342172293372794786 15420108 30 16043106325866879368 17349148 13 15195569004559695927 18186145 218 18260264105799694301 19049666 15 18411140276647626619 20510252 161 18337107981955235283 20645477 56 18334861662129591763 20645477 70 17703520986043781196 20775438 99 16980067727204315471 20832881 197 18122346778976260882 21033648 29 18334006207876866145 21065198 57 18409450318786072370 21279426 13 18195249918655965668 21421861 104 17677599875128628994 21521239 73 18200573849364946319 221357 26 18342172276520096741 22943178 12 18337673113082344059 23557571 272 18114747151930423669 23559900 14 18412263905197322902 23845131 108 18044665205423312169 350125 39 18334866047644459947 495365 180 17917135204547054128 5104073 3 18335138695724906288 5161694 15 18410293601191567815 5281201 14 18410579499915924173 59124914 9 18049443647891265873 6287921 2 17899143989928606068 633830 44 18339634530536695367 6438718 38 16126723390832770785 7399639 24 17764586912267198354 81228 2 17824823592908752867 9709674 26 18339081600246635671 9981440 41 17338960429416943825 > 417.53 9.91 3.47 1.09 0.96 0.77 0.22 -3.3 2.59 -0.13 -0.79 -0.38 0.05 2.15 > 850.671 > 240 > 2 5 10 $$$$