57336565 -OEChem-04242400373D 55 57 0 0 0 0 0 0 0999 V2000 1.3301 0.4954 0.3169 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8634 1.2329 -1.0247 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5172 1.1610 1.5867 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1146 -0.9645 1.7093 F 0 0 0 0 0 0 0 0 0 0 0 0 3.4159 -1.2792 -1.8950 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3690 -0.6112 -2.1380 F 0 0 0 0 0 0 0 0 0 0 0 0 5.6825 -0.4396 1.6642 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0538 -1.5132 -0.1098 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6836 -3.2397 -1.6019 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7352 -2.8176 0.2444 F 0 0 0 0 0 0 0 0 0 0 0 0 6.9828 0.2058 -0.6115 F 0 0 0 0 0 0 0 0 0 0 0 0 5.1381 0.7593 -1.6031 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3698 -2.4626 1.3286 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9653 2.9420 0.0265 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0951 3.5234 1.5888 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5597 -1.7732 -0.7147 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9529 2.2655 0.9890 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6373 0.3138 0.4523 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9192 0.2147 0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.1201 -1.0420 1.2207 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 0.1574 -0.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5422 0.0083 0.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2749 -1.0174 -1.2014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9913 -0.2964 0.4961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7825 -2.3251 -0.5930 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7330 0.7049 -0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4527 -2.2034 0.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 2.0919 0.2204 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 -1.5480 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 -1.1029 0.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3698 -1.7612 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8059 -1.1123 -1.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9828 -0.8731 0.5751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7093 -1.5387 1.2292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1455 -0.8899 -1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1265 1.5274 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9438 -1.7214 1.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7792 1.8327 0.1916 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9620 2.4374 -0.6489 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2673 3.0480 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4501 3.6526 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1029 3.9580 -0.9108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3159 -1.6042 -1.6882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7433 -2.0973 1.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4673 -0.9450 -2.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0443 -1.7071 2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8231 -0.5651 -1.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7333 1.6236 1.0668 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8575 -2.7695 1.3111 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1031 1.2271 0.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0138 2.2241 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7198 3.3389 2.4666 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2242 3.2973 -0.0913 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1001 4.3610 -1.6091 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7056 4.9065 -1.2601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 21 1 0 0 0 0 3 22 1 0 0 0 0 4 22 1 0 0 0 0 5 23 1 0 0 0 0 6 23 1 0 0 0 0 7 24 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 26 1 0 0 0 0 13 27 2 0 0 0 0 14 28 2 0 0 0 0 15 17 1 0 0 0 0 15 52 1 0 0 0 0 16 27 1 0 0 0 0 16 29 1 0 0 0 0 16 43 1 0 0 0 0 17 28 1 0 0 0 0 17 48 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 29 31 2 0 0 0 0 29 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 34 1 0 0 0 0 31 44 1 0 0 0 0 32 35 2 0 0 0 0 32 45 1 0 0 0 0 33 37 2 0 0 0 0 34 46 1 0 0 0 0 35 47 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 49 1 0 0 0 0 38 40 1 0 0 0 0 38 50 1 0 0 0 0 39 41 2 0 0 0 0 39 51 1 0 0 0 0 40 42 2 0 0 0 0 40 53 1 0 0 0 0 41 42 1 0 0 0 0 41 54 1 0 0 0 0 42 55 1 0 0 0 0 M END > 57336565 > 1.6 > 1 34 122 80 62 52 106 38 71 104 50 102 21 109 92 87 82 3 41 75 83 54 40 66 119 103 32 45 79 117 101 98 110 60 56 14 95 77 49 105 53 37 124 30 85 86 27 8 70 88 64 115 44 96 19 125 43 118 121 108 5 22 63 89 12 17 33 116 42 114 94 48 73 111 58 76 9 55 47 72 18 46 11 61 16 36 28 90 123 78 6 26 97 68 100 81 99 112 51 23 31 67 93 10 69 39 84 65 74 57 35 24 25 107 91 113 120 20 7 29 59 13 15 4 2 > 55 1 -0.34 10 -0.34 11 -0.34 12 -0.34 13 -0.57 14 -0.57 15 -0.44 16 -0.55 17 -0.39 18 0.59 19 -0.42 2 -0.34 20 -0.23 21 0.68 22 0.68 23 0.68 24 0.68 25 0.74 26 0.74 27 0.57 28 0.57 29 0.12 3 -0.34 30 0.05 31 -0.15 32 -0.15 33 -0.2 34 -0.15 35 -0.15 36 -0.02 37 0.08 38 -0.15 39 -0.15 4 -0.34 40 -0.15 41 -0.15 42 -0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.37 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.4 53 0.15 54 0.15 55 0.15 6 -0.34 7 -0.34 8 -0.34 9 -0.34 > 12 > 7 1 13 acceptor 1 14 acceptor 1 16 donor 1 17 donor 5 18 19 20 33 37 rings 6 29 30 31 32 34 35 rings 6 36 38 39 40 41 42 rings > 42 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 036AE2F500000001 > 92.706 > 35.522 > 10 15 18408606981031299139 10290309 65 18271248202062557999 10554248 39 16702024123682143302 10939801 23 18262521523589657388 11135609 201 18412538847265084223 11456790 92 18334846213675430752 11991303 11 17489302027492819103 13560911 23 17095246947470927729 13560911 43 18334017228995121801 13911987 19 17346315961176446055 14294032 229 18130220570980042663 14739800 52 18188765029942064723 15183329 4 16773801394195580371 15289351 153 18335132055974796666 15419008 145 18041832914023357192 18608769 82 18411141381293043715 20058555 10 18410292472111365773 21033648 144 18201723959997654959 21033648 29 18200302359933893506 21130935 74 18040434365424919323 23559900 14 17835804093893319947 23569914 2 17832943293070264445 23576562 1 12679451003132917275 2838139 119 18342171198093045558 3918712 181 18337103472219306633 4144715 1 18187938252721945739 44249763 50 18059280042232740431 5104073 3 17968093058958620099 5109719 28 18339934795678912329 6086070 43 17131536297863193690 > 734.54 23.11 4.08 1.5 5.64 3.25 0.15 15.57 -5.48 2.2 0.28 -0.99 -0.28 3.51 > 1624.127 > 388.1 > 2 5 10 $$$$