44487129 -OEChem-04242403103D 80 83 0 1 0 0 0 0 0999 V2000 0.1737 1.6867 10.4575 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -0.2193 -2.3376 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0574 -2.9838 -1.2698 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0204 -2.3327 -4.8639 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4319 1.1229 4.0157 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7114 2.0551 -3.1681 N 0 0 1 0 0 0 0 0 0 0 0 0 0.0083 -3.1638 -2.3439 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3832 -0.8887 3.1336 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 -0.5473 5.4175 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0386 2.9804 -4.6445 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3085 3.9757 -5.7809 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9971 3.2191 -3.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4144 3.0707 -4.1819 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7691 3.9421 -6.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4566 3.1866 -3.9178 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7189 4.1710 -5.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6441 -0.3672 -2.7668 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8873 0.7491 -3.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8457 -1.7798 -3.3728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4565 -2.8965 -2.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 2.4360 -2.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -1.9922 -3.8204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4902 -4.1137 -3.3323 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1577 -0.3988 -0.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8830 -2.6386 -1.4008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4063 -1.5780 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5658 -3.4698 -4.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0228 -5.3575 -2.6326 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5284 0.6232 -0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -1.7406 0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2038 -0.7274 1.7591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 0.4521 1.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0681 0.0145 4.1778 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2634 0.0229 6.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 -0.6893 7.8337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 1.2974 6.8421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5186 -0.1273 9.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4338 1.8596 8.1101 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0312 1.1473 9.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2499 1.9842 -5.0507 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0546 4.9927 -5.4554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3342 3.7471 -6.6395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 4.1913 -3.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8602 2.4599 -2.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5703 4.0745 -3.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1016 2.9848 -5.0344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9386 4.7067 -6.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9876 2.9719 -6.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7147 2.1722 -4.2463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 3.4223 -3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5997 5.1963 -4.6820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 4.0732 -5.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3470 -0.2642 -1.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8832 0.6771 -4.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 0.5902 -4.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2240 -1.8722 -4.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9519 -3.8416 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8095 -2.6483 -1.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 2.5457 -3.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7378 3.3904 -1.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1453 1.7128 -1.6228 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4441 -3.0131 -4.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9945 -1.8297 -2.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5721 -1.3219 -4.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3456 -4.4022 -3.9819 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4495 -3.1510 -3.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8956 -4.1773 -4.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9632 -5.1936 -2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 -5.7489 -1.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 -6.1451 -3.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9335 1.5586 -0.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0424 -2.6537 1.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6695 1.2842 1.8781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7246 -1.9613 -5.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7975 -1.7724 3.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8211 -1.4785 5.3991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0957 -1.6833 7.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6219 1.9116 6.0189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8316 -0.6815 9.9816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8619 2.8517 8.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 33 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 8 75 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 M END > 44487129 > 1.2 > 1 14 17 7 19 10 4 12 11 5 9 18 15 20 16 13 6 3 2 8 > 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6D1D900000001 > 118.9649 > 55.871 > 10411042 1 15299058367582523559 10906281 52 15535490729447536658 11007060 377 15236000121592817998 12104220 1 15814715036106029727 12741549 16 15953491043315843887 14017579 3 15603044775894223217 14150022 121 16102668305420532207 15021287 119 14358947072717509416 15064986 266 15962491554868199914 15160630 1 15527614755912417483 15183329 4 14510352138433127146 16114785 44 15891559890796747575 16126227 98 15819218566908388333 19304152 47 14874029808893881820 20766409 102 15881148636805752096 20771845 65 15518895938095339223 21033650 10 14884994426065196758 21756936 100 15675665263564947581 21772528 278 15895221234494739613 21927370 108 15442618169236623775 23559900 14 14798582634833074394 255183 313 15811907806800004076 397830 11 13055755223690486624 4073 2 15599664786523422306 4403749 210 15887620229170978861 4516262 110 15319879729225661020 508180 173 13671572432338434377 57634706 229 16109707374508706957 5776283 40 14318117099120224293 5937810 71 15885930352718904560 6698420 124 16111398376136952465 > 751.93 22.98 6.41 2.34 83.91 2.06 0.89 -20.59 -3.43 -16.93 -3.53 -5.54 -0.67 -2.68 > 1580.672 > 423 > 2 5 10 $$$$