60187006 -OEChem-05012417293D 62 66 0 1 0 0 0 0 0999 V2000 -5.4401 -3.0742 1.0042 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 1.6830 2.0105 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3526 4.7687 -0.6890 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8745 0.8598 -2.4043 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0842 -5.3206 -0.5804 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2077 2.7874 0.1820 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 1.2746 -0.6544 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7890 -0.5662 0.2852 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4412 0.9616 0.0817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8890 2.3438 0.6784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 0.0228 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7296 0.4232 0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0384 1.1355 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9265 0.4924 0.3148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3629 1.9091 0.5003 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0219 1.2184 0.7670 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3673 1.8822 -1.5138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7489 -1.3901 -0.1151 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1006 -1.7262 0.0195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 2.1666 1.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3064 4.0138 -0.4825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8427 -2.4235 -0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5742 0.8127 -1.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5793 -3.0341 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3070 -3.7359 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 4.4059 -0.9814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6557 -4.0355 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5644 0.2001 -0.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 -1.1735 -0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 0.9915 0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 -1.7556 0.7716 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4806 0.4094 1.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4781 -5.5631 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4472 -0.9642 1.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9869 2.2712 1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1399 3.1187 0.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4488 0.4183 2.0136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9497 -0.6175 0.6965 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 0.1450 -1.8450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7251 1.6467 -1.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 2.1006 -0.2148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 0.7613 1.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9123 2.2484 1.1232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2666 2.9328 -1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 1.8724 -2.5595 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -0.5045 0.4089 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2580 1.6734 2.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8954 3.2401 2.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 -2.2198 -0.5905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6422 -3.2001 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 -4.5232 -0.8387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9991 3.7166 -1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3957 4.4175 -0.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6316 5.4133 -1.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5083 1.8608 2.9154 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7753 -1.7991 -0.5447 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5737 2.0628 0.1089 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2394 1.0255 1.6119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6406 -6.6357 -0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8014 -5.3310 0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 -5.0427 -1.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1798 -1.4176 2.0408 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 20 1 0 0 0 0 2 55 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 27 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 21 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 7 23 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 46 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 14 2 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 24 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 26 1 0 0 0 0 22 25 2 0 0 0 0 22 49 1 0 0 0 0 23 28 1 0 0 0 0 24 27 2 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 34 2 0 0 0 0 32 34 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 M END > 60187006 > 1 > 1 25 26 16 23 28 35 14 21 3 12 8 9 29 22 20 15 11 33 10 31 6 27 32 5 34 19 2 17 30 4 7 18 13 24 > 40 1 -0.19 10 0.3 11 -0.18 14 -0.33 15 0.48 16 0.3 17 0.3 19 -0.15 2 -0.68 20 0.28 21 0.57 22 -0.15 23 0.54 24 -0.15 25 -0.15 26 0.06 27 0.08 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.19 32 -0.15 33 0.28 34 -0.15 4 -0.57 46 0.27 49 0.15 5 -0.36 50 0.15 51 0.15 55 0.4 56 0.15 57 0.15 58 0.15 6 -0.66 62 0.15 7 -0.66 8 0.03 9 0.18 > 6.6 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 cation 1 8 donor 5 8 11 14 18 19 rings 6 18 19 22 24 25 27 rings 6 28 29 30 31 32 34 rings 6 6 9 10 11 14 15 rings 6 7 9 12 13 16 17 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0396617E00000001 > 97.3438 > 61.074 > 11070050 100 17702363217390081570 11135926 11 18341601629716093430 11136131 41 18263916816851578586 11445158 3 17896864638411472220 11488393 25 18409162195210628346 12107183 9 17983028752191187521 12422481 6 18188762985031145057 12788726 201 16896790269111974012 13757389 114 16967474049077724084 14659021 117 17616528455025712210 14790565 3 17906459083721820637 14863182 85 18410291441440488716 16126227 98 17616538796854040308 17349148 13 14779539085335894385 17492 89 18340207384774417265 17913733 40 18200584908045766777 19315958 150 18336835277797563275 19319366 153 18129656546936143573 19611394 137 18193265301002462530 1979834 28 18336828688194676481 20775438 99 17472090083287492980 20775530 9 18120089485984027655 21033650 10 16372988586311805565 21049683 271 18268155271515841590 21133410 38 18127982008736059183 21197605 99 17974013044195055619 21365058 27 17976555118914362197 21716022 299 18120120315617221948 21781051 124 18334295392910074210 23559900 14 18336824191595720741 2747138 104 17981314596526806554 3178227 256 18411703201453600024 32027 91 18265049142324511323 3421961 26 18340769234641373179 4144715 1 18261960644338084185 4340502 62 18201719616978343864 4461854 278 17398135106021617155 46194498 28 17749400243031977911 5047190 48 17975699707674027859 613672 6 18048575050347056718 6371380 46 17831856846890764869 6691757 9 17694187339569385528 6695519 79 17837792366838904521 6703917 75 17833852820544892253 > 654.01 12.98 6.82 1.43 21.78 4.59 -0.04 5.83 4.38 -13.23 -1.64 0.48 -0.84 2.3 > 1431.353 > 356.4 > 2 5 10 $$$$