60193762 -OEChem-04182418573D 77 82 0 1 0 0 0 0 0999 V2000 8.5959 2.4273 -0.8998 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5135 -3.4552 -0.4589 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1356 -1.0534 -3.0815 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9369 2.5198 -0.8207 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7408 4.5495 1.1970 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3072 -2.0553 -0.8314 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2635 0.1096 -0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1452 1.3151 0.0150 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3552 0.5913 0.4140 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6029 0.3637 -0.5261 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4611 -0.9633 -1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 0.6172 -0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0726 0.1985 0.8636 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0927 1.4936 -1.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7750 -1.8211 -0.8505 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0240 -0.3945 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5987 0.1929 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.2431 -0.5560 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8120 1.7859 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6084 -4.3101 0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7017 -3.2458 -0.4181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1657 1.4362 0.1453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3599 -2.1546 -2.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0109 -5.6982 -0.1155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7603 -4.1610 1.6384 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3721 -6.0728 1.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3425 -5.5019 2.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4583 3.1088 0.4312 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5021 -0.6424 -0.2046 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1718 2.3390 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5284 1.5494 -0.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4530 4.0228 0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7903 3.6418 0.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7721 0.5393 0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0932 4.0976 1.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 1.5289 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4366 -0.5020 1.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8955 1.4775 -0.2662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8305 -0.5536 1.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5601 0.4364 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7601 -0.8025 -2.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5862 -1.2796 -1.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2703 -0.7154 1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2348 1.0233 1.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6331 2.2137 -1.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5844 1.0658 -2.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2355 -2.4559 -0.0922 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9568 -0.7369 0.3329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0135 0.2437 1.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 2.8121 0.2739 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 2.9671 -1.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -4.3061 -0.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4398 -2.3190 -2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9004 -3.0504 -2.6542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2996 -5.7569 -0.9453 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 -6.4088 -0.3337 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7914 -3.9189 1.9173 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1236 -3.3609 2.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2455 -7.1537 1.3229 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6113 -5.6000 1.3167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8929 -5.3942 3.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2172 -6.1567 2.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4242 3.4347 0.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1576 -0.2715 0.5870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3090 -1.6975 -0.0058 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9737 -0.5135 -1.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1973 1.9938 0.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1684 5.0398 1.0578 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5169 -1.2804 -3.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9198 -0.1731 0.9190 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7126 4.9466 1.5232 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2449 3.3079 1.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4336 3.8013 0.2174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0685 2.3675 -0.7802 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8804 -1.2797 1.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3481 -1.3643 1.5451 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6453 0.3965 0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 1 38 1 0 0 0 0 2 21 2 0 0 0 0 3 23 1 0 0 0 0 3 69 1 0 0 0 0 4 31 2 0 0 0 0 5 33 1 0 0 0 0 5 35 1 0 0 0 0 6 11 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 22 1 0 0 0 0 7 29 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 8 31 1 0 0 0 0 9 31 1 0 0 0 0 9 34 1 0 0 0 0 9 70 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 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 16 2 0 0 0 0 12 19 1 0 0 0 0 13 17 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 18 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 22 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 20 24 1 0 0 0 0 20 25 1 0 0 0 0 20 52 1 0 0 0 0 22 30 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 27 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 27 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 32 2 0 0 0 0 28 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 33 2 0 0 0 0 30 67 1 0 0 0 0 32 33 1 0 0 0 0 32 68 1 0 0 0 0 34 36 2 0 0 0 0 34 37 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 36 38 1 0 0 0 0 36 74 1 0 0 0 0 37 39 2 0 0 0 0 37 75 1 0 0 0 0 38 40 2 0 0 0 0 39 40 1 0 0 0 0 39 76 1 0 0 0 0 40 77 1 0 0 0 0 M END > 60193762 > 1 > 1 45 92 71 90 13 97 69 40 94 108 54 67 81 47 19 112 23 14 123 38 35 76 111 34 56 105 95 84 16 88 103 66 74 110 61 82 33 65 116 51 100 5 41 96 109 32 124 117 80 25 46 53 125 9 10 79 113 77 93 85 98 101 75 120 63 3 17 107 72 57 26 59 106 37 24 28 6 15 118 18 70 50 12 48 55 31 44 119 83 49 87 30 64 121 36 73 4 89 91 68 27 99 20 86 43 22 104 122 78 39 29 42 62 115 102 60 52 7 21 58 11 8 114 2 > 42 1 -0.19 10 0.18 11 0.3 12 -0.18 15 0.48 16 -0.33 17 0.3 18 0.3 2 -0.57 20 0.06 21 0.57 22 -0.15 23 0.28 28 -0.15 29 0.26 3 -0.68 30 -0.15 31 0.69 32 -0.15 33 0.08 34 0.12 35 0.28 36 -0.15 37 -0.15 38 0.19 39 -0.15 4 -0.57 40 -0.15 5 -0.36 6 -0.66 63 0.15 67 0.15 68 0.15 69 0.4 7 0.05 70 0.37 74 0.15 75 0.15 76 0.15 77 0.15 8 -0.66 9 -0.55 > 9.6 > 13 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 5 20 24 25 26 27 rings 5 7 12 16 19 22 rings 6 19 22 28 30 32 33 rings 6 34 36 37 38 39 40 rings 6 6 10 11 12 15 16 rings 6 8 10 13 14 17 18 rings > 40 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BE200000001 > 119.4554 > 66.15 > 10190206 1 18130773548483490237 10305334 12 18410849937196618294 10411042 1 17912074264684486375 10985338 8 16268549223891010753 11007060 377 18343870999987843954 11136131 41 18048882883986488793 11227688 84 17404856441981537534 117089 54 17177155276673396794 12788726 201 18269543005055105127 12988421 55 18262792961074206229 13008946 335 18267037080795688537 13540713 5 17841134577919871893 14150023 24 18337669690109733033 14395042 70 17837777729484988065 14790565 3 18266457612044650682 14856354 85 18340771554477594988 14866123 147 18264767829881727610 15021287 119 17749109989506961892 15064981 194 18116725203704117148 15064986 266 18411425029681156262 15183329 4 18261097609398106476 15297060 5 18272652303299960281 15347590 135 18270699588735923177 15351339 4 17629197117747160729 15361156 5 18057039327739988300 15439362 3 18196940967544759500 15444296 121 18338238266992441164 15448158 71 18054508007123665337 15684973 49 18200010907189627735 15890870 6 18410007728801699645 15927050 60 18270962324469744063 16090146 7 18114454652005208423 20505436 4 17987512616333153677 21133665 82 18343021061058559086 21772528 278 17748832899617488010 23516275 137 18047770212779281322 23522609 53 18188791504316676140 23559900 14 18052525853951519104 3383291 50 18409728503786673411 3411729 13 18055072056487461217 4073 2 18337951320596277336 42626532 9 18052536861736142480 44802255 64 17168968093315947287 4516262 110 18265610980045349229 4616759 239 18199453520183927584 484985 159 18190175883006043386 49967989 163 18267035015248689246 5265222 85 18201435934994974208 563151 97 18337943481817186909 5912855 24 17974577102265473204 6058803 2 17826246360892220876 6371380 46 18272642446682383392 6679774 75 17897470331547191090 79837 15 18409737291553108691 9896288 288 18412831279130414467 9981440 41 18409738331314807937 > 772.51 18.41 7.92 1.57 46.13 12.12 0.46 -22.55 -3.51 -11.36 -4.07 -1.4 1.18 -3.47 > 1685.306 > 424.3 > 2 5 10 $$$$