25796885 -OEChem-05112411063D 62 65 0 1 0 0 0 0 0999 V2000 -6.0041 1.9626 -0.0482 P 0 0 0 0 0 0 0 0 0 0 0 0 1.9574 -0.4051 2.2958 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 -2.0003 0.9077 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7116 1.7239 -0.5045 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6219 0.0115 -1.8674 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 1.2077 -0.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7499 2.9017 -1.4421 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4203 2.5675 1.3333 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9381 0.7388 0.4469 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6829 2.9547 -0.9467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8091 -0.7841 0.7436 C 0 0 2 0 0 0 0 0 0 0 0 0 0.2234 -1.9637 0.7400 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6792 -1.6117 0.3108 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1231 -0.2626 0.9330 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0556 -1.3729 -0.0091 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4232 -3.1004 -0.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2225 0.4452 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -2.4084 -0.9678 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1624 0.8927 0.5147 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6579 0.0034 0.7083 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0080 -1.6450 -1.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -0.3821 2.1898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4949 -1.3791 -1.4618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 -0.1273 -0.7761 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8789 -0.3331 -0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4231 -3.4068 -1.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5218 -1.0184 1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0576 1.3573 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6534 0.8131 -1.4647 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0304 0.2574 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7231 2.2957 0.5902 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1005 2.0679 -0.8196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 -2.3384 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2801 -2.4111 0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2852 -3.7161 -0.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9331 -3.7829 0.6237 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9034 1.3028 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1730 0.2677 -1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9213 -1.9051 -1.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 1.5355 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4148 -0.9162 -1.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 -2.6237 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5726 -1.2282 2.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9206 0.4187 2.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3069 -0.0181 2.7429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6512 -1.3237 -2.5463 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0855 -2.2350 -1.1139 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8918 -4.0466 -0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8979 -4.0653 -2.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2143 -2.8926 -2.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3621 -2.0523 1.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3112 -0.9779 2.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5932 -0.8143 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6436 -2.4603 0.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8012 1.5625 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0939 2.4603 -0.6518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8788 0.6972 -2.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6438 0.7470 0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7324 -0.5338 0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 3.2377 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9976 3.1399 1.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8294 0.9369 0.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 3 15 1 0 0 0 0 3 54 1 0 0 0 0 4 19 1 0 0 0 0 4 56 1 0 0 0 0 5 25 2 0 0 0 0 6 30 1 0 0 0 0 7 32 2 0 0 0 0 8 61 1 0 0 0 0 9 62 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 15 18 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 26 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 20 24 1 0 0 0 0 20 27 1 0 0 0 0 20 28 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 24 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 31 2 0 0 0 0 28 55 1 0 0 0 0 29 32 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 M END > 25796885 > 0.8 > 1 22 17 16 7 14 28 25 15 12 4 24 31 33 13 32 29 11 27 10 23 21 19 26 20 30 5 18 2 3 9 6 8 > 29 1 1.51 10 -0.7 14 0.34 15 0.34 19 0.28 2 -0.34 20 0.28 23 0.14 24 -0.28 25 0.45 28 -0.29 29 -0.14 3 -0.68 30 0.34 31 -0.14 32 0.54 4 -0.68 5 -0.57 54 0.4 55 0.15 56 0.4 57 0.15 6 -0.55 60 0.15 61 0.5 62 0.5 7 -0.57 8 -0.77 9 -0.77 > 5.4 > 14 1 10 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 5 11 12 15 16 18 rings 6 11 12 13 14 17 19 rings 6 13 14 20 21 23 24 rings 6 20 24 28 29 31 32 rings > 32 > 8 > 0 > 0 > 0 > 0 > 1 > 6 > 0189A11500000001 > 75.6125 > 71.26 > 10498660 4 18129386067634561456 10675989 125 18270965631040557200 11578080 2 18411147951907380158 117089 54 7997154386134733168 11796584 16 14117503342852313077 1200032 147 18187661201782556508 12422481 6 17458623368022871701 12623949 98 13046223806122872449 12788726 201 17988645138441257065 12895836 83 18411701019299022573 12895837 130 18117569637182096396 13224815 77 17531801493527566414 13540713 5 18264745775282756435 13726171 33 18265626544489482056 13782708 43 12829477117552013784 13944108 23 17837495146454569849 14294032 229 18271812380349933547 14790565 3 18341334384045759609 15163728 17 18335704974679089862 15183329 4 15626221282890680489 15188451 53 10015591570921894548 15238133 3 17749112162305861938 15324884 4 16628263575412291162 1601671 61 18335981961409532297 18222031 100 12103846769543128520 19377110 9 15864356890914479571 20715895 44 18270955756762647634 21033648 29 18338231691123120216 22149856 69 16299245518965446193 22393880 68 17987240109184502638 23559900 14 18131635565504843870 23569914 152 16841940182657959740 249057 3 18340207397854777350 27425 322 18041000673857226562 2838139 119 18335690603860857725 3388396 114 17042888460921893757 3472631 163 18409167727012259764 392239 28 14851892477971344141 4058900 60 18197787609532916155 439807 62 11239706497321435461 463206 1 9583220757114792061 5104073 3 17603861243390930584 57724786 102 18113334228561053748 59682541 52 16702019717251529525 633830 44 17895186740744062810 7808743 9 18337105760676414597 > 608.17 13.62 3.4 1.72 12.81 0.32 0.24 -14.5 -2.47 2.09 -1 -0.88 0.12 -0.8 > 1298.209 > 341.6 > 2 5 10 $$$$