10119 -OEChem-05072415353D 68 72 0 1 0 0 0 0 0999 V2000 0.0162 1.8321 -1.3448 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8121 1.9649 0.0298 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4794 -0.9306 1.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5125 -0.9949 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3940 3.9882 1.0635 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7063 -2.9151 -0.0317 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0426 0.9876 -0.1884 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5324 0.6360 0.1136 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.1165 -0.3352 -0.9470 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8654 -0.2803 -0.4292 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6399 -0.6930 -0.7097 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4698 0.6189 -0.5092 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2151 -1.5798 -1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0488 -1.5839 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9225 -0.2065 0.7247 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6078 1.7518 0.9956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4095 1.8953 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0599 1.2883 1.0258 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8512 1.5491 0.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -1.6181 0.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -0.2691 -1.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9429 0.3418 -0.1530 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1561 -1.4216 -1.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3073 -1.8789 0.8705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1041 -0.5924 1.0444 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2250 -0.9081 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 -2.2792 0.9278 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2915 -0.3366 -0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8994 3.3222 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4893 -2.9513 0.7554 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6570 -2.2995 0.1262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7183 3.8980 -0.9452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5650 0.1340 1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0994 0.2047 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4677 1.1726 -1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9406 -1.6381 -2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7457 -2.5148 -0.9557 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 -1.7493 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 -2.4504 -0.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4673 -0.6343 1.6327 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1373 1.4485 1.9398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4522 2.8254 0.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3838 2.4601 -0.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0239 2.5624 0.9960 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5235 1.4563 2.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 1.1006 1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4320 2.4782 0.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3544 -1.1841 1.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3622 -2.5911 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1814 0.5994 -1.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1400 -1.1673 -1.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7920 -0.2562 -2.6352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4691 1.2835 0.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4660 -0.0773 -1.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6404 -2.3733 -2.1439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2238 -1.6516 -1.9350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0003 -0.8048 -2.8743 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7700 -2.5108 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 -2.4693 1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 -0.0861 1.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4626 1.4077 -2.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4965 -2.7680 1.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4183 0.6483 -0.4737 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7760 -1.3741 0.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5890 -3.9837 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2517 3.6634 -1.9053 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7344 3.4980 -0.9027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 4.9854 -0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 61 1 0 0 0 0 2 18 1 0 0 0 0 2 29 1 0 0 0 0 3 25 1 0 0 0 0 3 64 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 29 2 0 0 0 0 6 31 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 11 12 1 0 0 0 0 11 20 1 0 0 0 0 11 23 1 0 0 0 0 12 19 1 0 0 0 0 12 22 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 15 26 1 0 0 0 0 15 40 1 0 0 0 0 16 18 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 24 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 25 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 25 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 29 32 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 32 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 M END > 10119 > 0.8 > 3 9 11 26 12 24 18 19 15 21 25 4 17 14 10 20 7 22 13 5 1 23 8 16 2 6 > 22 1 -0.68 15 0.14 18 0.28 2 -0.43 25 0.28 26 -0.14 27 -0.15 28 -0.07 29 0.66 3 -0.68 30 -0.14 31 0.71 32 0.06 4 -0.23 5 -0.57 6 -0.57 61 0.4 62 0.15 63 0.15 64 0.4 65 0.15 7 0.28 > 5.2 > 11 1 1 acceptor 1 1 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 6 acceptor 5 7 10 15 16 18 rings 6 11 12 20 22 24 25 rings 6 4 26 27 28 30 31 rings 6 7 8 9 10 13 14 rings 6 8 9 11 12 17 19 rings > 32 > 7 > 2 > 0 > 0 > 0 > 1 > 1 > 0000278700000003 > 127.3271 > 55.959 > 10622 236 17486180587096279423 10721379 63 18341623667747807204 11045515 52 18044093454723490540 11135609 187 18264773354285810452 11135926 11 18193546994631672956 11445158 3 18410568492299769916 11456790 92 18130519561581752259 117089 54 17838341774872373150 12107183 9 18197784302160386625 12107698 1 18411983551196481819 12166972 35 18113625539076266974 12236239 1 18187651254147727670 12422481 6 17418090983892160879 12516196 113 18339075991715569162 12553582 1 18267002987266378674 12616971 3 18131347536122527287 12633257 1 17346880078812274187 12788726 201 17488762158804182177 13140716 1 18412829062621776025 13224815 77 18270966847054086013 13533116 47 18409450331844989329 13540713 5 17773021167417172775 13583140 156 18262506018962758759 13673619 4 18113901528789078502 13782708 43 17531240626285475426 13955234 65 18339919445708935360 14114211 68 18045800128176098860 14341114 176 18413669110425897315 14739800 52 17201906240558624592 14849402 71 18337397135896127568 14950920 106 18270978928844907659 14955137 171 18342177718064345066 15510800 12 17024045937737697747 15927050 60 18052539069639612142 17349148 13 17561076999380314757 17492 89 18338231682496352915 17686467 74 18268136584540684474 17844677 252 18408609162753463513 1813 80 18270403781073127542 19841028 212 18264479763132706427 20028762 73 17917699223874395711 21049683 271 18260555515748255204 21267235 1 18411704248766639794 21781055 127 16557929860892518867 22950370 63 18338515219199673530 23522609 53 18057629713992566785 23559900 14 18411688898558487145 23566358 27 18337387248907422316 24771293 8 18129360749161054794 249057 3 18267016159799473077 25147074 1 17916861451984897335 3178227 256 18411987944357552323 335352 9 18270392794409783821 3411729 13 18269840989807194700 350125 39 18412545413911481149 3680242 22 18201445796049956121 392239 28 18343032090613677099 4093350 32 17131838703154462996 4144715 1 17968382342412656721 4409770 3 17614551541677322044 4516262 110 18121491616601899021 46194498 28 17749104509217830444 465052 167 18341051839495331886 5104073 3 18272930496879036569 54728670 133 14906489660115266642 57527293 21 18200324346220128047 5912855 24 18054222413125345783 6086070 43 18195502854007803693 70251023 43 18260830375926762320 7495541 125 18408324376092892252 8863177 126 18261116317796334283 9962374 69 18342163501596410799 9981440 41 17762323018300803352 > 623.33 14.6 3.81 1.31 8.02 2.79 0.36 -9.14 -2.95 -6.71 -0.4 0.75 -0.11 -0.46 > 1343.522 > 338.3 > 2 5 10 $$$$