55630228 -OEChem-04232411493D 62 65 0 0 0 0 0 0 0999 V2000 5.4053 -1.3460 -0.8397 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5853 -0.5048 -1.1607 S 0 0 0 0 0 0 0 0 0 0 0 0 5.9900 -2.3247 0.0508 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6445 -1.3965 -2.2655 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1938 -1.1365 -0.0410 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8648 -0.6702 -2.4052 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8943 -1.0938 -0.9742 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7000 -2.2131 2.2186 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7848 0.2250 -0.2685 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.6447 1.1583 -0.7498 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4803 -1.3707 0.0344 N 0 0 0 0 0 0 0 0 0 0 0 0 5.7573 2.9569 0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1270 1.7602 1.6314 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0563 2.6336 -0.7245 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 0.4849 1.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3656 1.3450 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5031 4.2132 1.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3257 1.8571 -0.7304 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4737 1.4897 0.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5462 3.3659 -0.6985 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7250 2.9932 0.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4145 3.7754 0.4879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6594 -1.3533 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5404 -1.1085 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1364 -1.8004 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8027 -0.9124 -1.5892 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8708 -1.5872 1.3863 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7567 -1.8066 0.8376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4231 -0.9185 -1.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8999 -1.3655 -0.1710 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6585 -1.6385 1.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6487 -1.9314 2.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1807 -1.7795 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6807 3.1476 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2144 1.6099 1.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8462 1.9626 2.6717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7249 3.4594 -1.3651 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1399 2.5306 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7702 -0.3461 1.7878 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3539 0.6058 1.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2799 1.4797 -1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6536 1.1355 -2.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5876 4.0830 1.1076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2681 4.4565 2.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2182 5.0714 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7535 1.6058 -1.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7461 1.5547 0.1484 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9649 1.1683 1.3615 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4416 0.9818 0.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0332 3.6845 -1.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5808 3.8813 -0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3024 3.2452 1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3273 3.2917 -0.3731 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8712 3.5897 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6224 4.8502 0.4438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7851 -2.1472 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1879 -0.5573 -2.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8660 -1.6777 1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4299 -2.1665 1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 -0.5712 -2.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5123 -2.3413 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0391 -1.0303 -0.7456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 23 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 24 1 0 0 0 0 5 24 1 0 0 0 0 5 31 1 0 0 0 0 8 33 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 11 62 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 27 2 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 29 2 0 0 0 0 26 57 1 0 0 0 0 27 32 1 0 0 0 0 27 58 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 32 2 0 0 0 0 31 33 1 0 0 0 0 32 61 1 0 0 0 0 M END > 55630228 > 1.2 > 1 54 58 95 120 64 90 112 68 114 83 66 102 20 99 21 115 29 94 60 34 100 109 46 89 74 47 107 86 84 113 101 7 104 67 81 72 53 103 56 62 52 119 87 43 88 69 17 77 63 93 44 97 117 106 61 82 108 80 96 85 78 5 110 55 79 70 73 75 45 38 41 116 15 98 32 111 118 76 18 71 27 23 48 57 30 3 59 31 37 50 39 91 33 51 24 36 49 65 28 35 19 25 105 26 9 92 12 16 40 4 22 42 11 14 2 10 6 13 8 > 33 1 1.45 10 -0.85 11 -0.55 15 0.36 16 0.36 18 0.36 19 0.36 2 1.5 23 -0.01 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.12 31 0.05 32 -0.15 33 0.71 4 -0.65 5 -0.28 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.15 61 0.15 62 0.37 7 -0.65 8 -0.57 9 -0.85 > 9.4 > 11 1 11 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 5 24 27 31 32 rings 6 10 18 19 20 21 22 rings 6 23 25 26 28 29 30 rings 6 9 12 13 14 15 16 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0350D99400000001 > 45.0266 > 55.862 > 10 15 15068633668942184023 10554248 39 17131561535423425646 11007060 377 18261110734860958497 11393246 34 9799694788123421401 11476731 118 18341047531438191992 11476731 99 18342450405296506000 11479125 193 17771613827099690240 12422481 6 15647318737505595030 12728209 76 18131345302112280063 12895837 130 18272087189463288213 13690498 29 13110975223020189955 13782708 43 9583523105046329610 13878862 14 18342730854555351198 14251764 30 9295290542714468882 14394314 77 18116439146646739381 14556957 393 16487265326401371729 14739800 52 18187353316466328970 15082195 135 17917434159961525106 15183329 4 17676206874772803023 15289351 153 18335413591845804144 15705408 1 14333118702203518083 15773879 53 18410283727004452917 20058555 10 18411138051828752264 20691028 202 18261679177634374721 21033648 144 18129106786727321154 21033648 29 18333733550288458450 21424621 283 18261114045747669339 21599406 157 17060623304035475245 21756936 100 18261960623121067475 21774942 28 18339923706337019994 22033318 11 13190892035715715958 23516275 100 18265605658038154788 23569914 2 17979595135727709568 2748736 6 18334288790495846064 2838139 119 18337389348919869031 373842 8 18261957461139518780 3918712 181 18261658329831750777 44249763 50 18058721550122959122 44317340 157 18201442450080287806 44880568 143 18059579044786337325 504579 68 15482675666890300883 50677037 204 18187364311968293613 5104073 3 16226622903781358546 6086070 43 18197788709134415786 9831232 110 9583529711238917528 > 636.66 23.07 4.46 1.86 0.51 5.39 -0.09 16.91 -1.45 0.65 1.38 0.23 -0.68 2.78 > 1317.866 > 363.8 > 2 5 10 $$$$