60193892 -OEChem-04242405063D 71 76 0 1 0 0 0 0 0999 V2000 8.5154 -0.3922 -1.3060 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1571 3.9346 1.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1605 3.2380 -0.6926 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7686 -0.7467 -1.9191 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5897 -5.6957 0.4039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3327 2.3902 0.0696 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1325 -0.8463 0.2059 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1435 0.4625 -0.8064 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0100 -0.3861 0.3595 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 0.4698 -0.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2645 1.9396 -0.8526 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0010 -0.3930 -0.2874 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1722 0.4394 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 -0.0260 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5898 1.6083 0.0652 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.2389 0.1620 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0463 4.4043 0.7252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5406 1.0644 0.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3465 0.6394 -2.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2724 3.5590 0.8424 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9593 5.4170 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1358 5.8685 1.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -1.8146 -0.1528 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4958 -2.0627 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5043 2.0460 -1.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2768 -2.9230 -0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5301 -0.6764 0.5481 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0108 -3.3513 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 -0.2569 -0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7771 -4.2172 -0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1260 -4.4264 0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4057 -0.4923 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9818 -5.8441 0.6749 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 -0.3872 -0.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8942 -0.7026 1.8696 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6652 -0.4921 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2681 -0.8077 2.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1537 -0.7023 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4264 2.6365 -0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6917 2.0071 -1.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3367 -0.6015 0.9695 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2944 0.9411 1.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6277 0.1321 -2.7392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 -1.1054 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0881 1.8004 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1274 3.9205 1.0422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1707 0.9678 1.2730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4545 2.1398 0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2482 1.7138 -2.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8508 0.2054 -2.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0067 5.5730 -0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8021 5.5252 -1.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0912 6.3022 1.3097 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2871 6.3314 1.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 1.3070 -1.3012 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9516 2.2346 -2.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2161 -2.7914 -0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7859 -1.3694 1.3541 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 0.3360 0.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1245 -0.8930 -0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0667 -3.4579 0.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0962 -5.0626 -0.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7335 3.5037 -1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4447 -0.4210 1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2605 -5.3733 1.6239 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5959 -5.4923 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1768 -6.9162 0.7830 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9696 -0.1964 -1.5097 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2151 -0.7866 2.7142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6486 -0.9716 3.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2233 -0.7842 1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 20 2 0 0 0 0 3 25 1 0 0 0 0 3 63 1 0 0 0 0 4 29 2 0 0 0 0 5 31 1 0 0 0 0 5 33 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 20 1 0 0 0 0 7 16 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 29 1 0 0 0 0 9 29 1 0 0 0 0 9 32 1 0 0 0 0 9 64 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 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 19 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 1 0 0 0 0 15 25 1 0 0 0 0 15 45 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 23 24 2 0 0 0 0 23 26 1 0 0 0 0 24 28 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 26 30 2 0 0 0 0 26 57 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 31 2 0 0 0 0 28 61 1 0 0 0 0 30 31 1 0 0 0 0 30 62 1 0 0 0 0 32 34 2 0 0 0 0 32 35 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 36 1 0 0 0 0 34 68 1 0 0 0 0 35 37 2 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 37 38 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 M END > 60193892 > 1 > 1 78 65 58 10 69 46 80 70 30 47 66 15 2 5 71 68 77 63 44 102 36 25 32 12 33 86 52 75 64 20 76 45 24 27 18 19 74 62 87 6 100 96 56 94 61 41 67 55 60 79 8 37 28 21 92 85 84 83 29 50 42 101 97 88 98 91 53 93 26 90 35 23 40 72 49 89 43 34 48 16 59 95 81 73 82 54 3 38 57 22 9 99 51 7 4 17 14 11 39 31 13 > 49 1 -0.19 10 0.18 11 0.3 12 -0.18 15 0.48 16 -0.33 17 -0.1 18 0.3 19 0.3 2 -0.57 20 0.63 21 -0.2 22 -0.2 24 -0.15 25 0.28 26 -0.15 27 0.26 28 -0.15 29 0.69 3 -0.68 30 -0.15 31 0.08 32 0.12 33 0.28 34 -0.15 35 -0.15 36 0.19 37 -0.15 38 -0.15 4 -0.57 46 0.1 5 -0.36 51 0.1 52 0.1 53 0.1 54 0.1 57 0.15 6 -0.66 61 0.15 62 0.15 63 0.4 64 0.37 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 8 -0.66 9 -0.55 > 9.2 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 cation 1 9 donor 5 7 12 16 23 24 rings 6 23 24 26 28 30 31 rings 6 32 34 35 36 37 38 rings 6 6 10 11 12 15 16 rings 6 8 10 13 14 18 19 rings > 38 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03967C6400000001 > 112.4382 > 61.073 > 10050765 1 18263923413900012060 10074138 170 18341335496215267417 10319688 45 18409445907759772352 10319926 262 18341604945842367570 10411042 1 18121501525524103375 10622 236 17896598573513837286 10930396 42 18196062548265628152 11049842 53 17904794101432444046 11135609 149 17476338970491368695 11136131 41 17115504598297284691 11297750 10 18046334499801475247 12128747 34 18058733473374302894 12202916 173 18201991123952970607 12788726 201 18263384588561101316 14068700 675 18261108638584277278 14705955 166 17632019645894667001 14790565 3 17762620590239802347 14844126 61 18407479968495779699 14856354 85 18413108342927922228 15264996 154 17831021591504969068 15320294 125 18113338596105587103 15326921 28 17832128443306168240 15361156 5 18131625708290869716 15400415 2 17834677098226374736 15439362 3 17470724408731863941 15484559 13 14068761717726463046 16992752 21 18338248175708430972 18393751 57 18051423859369117937 19611394 137 18272649061321876776 21133410 221 17628882778308656736 21796203 349 17757309158787968251 21814621 53 17988068982634570874 22956985 138 17905604754702923865 23522609 53 17823158769586270772 23559900 14 18123745628670971799 283562 15 18125999365621364053 32027 91 17833544970706974247 3383291 50 18411420588400376099 3418910 222 18266178508703095784 3504750 166 18188479178414946846 397830 11 18128245874319398258 4073 2 18341049632610193918 4144715 1 18342459189421386800 4394409 98 18117271454856996541 4409770 3 18335135393770754847 49967989 163 18409740560355731862 5028188 123 18334864918822870990 563151 97 17906446632944679781 6057620 51 17972607860388563964 6691757 9 18410293580238769185 6697151 62 18052234483275421287 6700243 42 17769414722296996476 9896288 288 18338240336417247650 9981440 41 18120661223714655121 > 731.35 17.02 7.84 1.46 47.28 1.56 -0.15 -11.71 3.61 -17.52 2.75 1.89 0.38 0.19 > 1594.003 > 401.4 > 2 5 10 $$$$