72678343 -OEChem-05042402143D 66 71 0 1 0 0 0 0 0999 V2000 2.2624 -6.8026 2.1110 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.5862 -1.1975 2.4810 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 4.8334 -0.8830 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 -0.4665 -2.0559 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5430 3.4931 2.1277 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 -1.5267 -1.3625 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4543 1.2152 -1.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9787 3.2973 0.3928 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6059 1.1869 -0.5573 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7781 0.2217 -1.6102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6316 -1.1221 -0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8588 -0.5165 -2.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4419 0.6366 -2.4472 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2557 1.4079 -0.7198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3453 2.3908 -0.4104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0875 2.4780 -0.8257 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4907 1.7074 -0.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9035 -2.8758 -1.9140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2861 2.9090 0.6002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3544 3.6934 -1.7117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7071 0.5597 -1.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7652 1.1076 -0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9991 -3.9251 -0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2896 3.5321 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7770 1.7214 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5410 2.9160 1.4058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8406 -4.4102 -0.2319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -4.4121 -0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6227 0.5777 0.2193 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 -5.3824 0.7643 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3359 -5.3843 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1773 -5.8695 1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4392 1.3595 1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8073 -0.8040 0.1663 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2385 4.7163 2.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4400 0.7599 1.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8081 -1.4037 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6244 -0.6218 1.7479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2269 -1.7205 -1.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5835 -1.0477 0.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5011 -0.8928 -3.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7848 0.0340 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1754 1.4040 -3.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8496 -0.2154 -3.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6725 2.5543 0.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7508 -3.0130 -2.6000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0093 -3.0566 -2.5280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5547 4.1285 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5504 3.8650 -2.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2945 3.5752 -2.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9843 0.1757 -0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0426 4.4588 1.8552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 1.2515 0.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5212 2.1907 -0.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6601 5.5928 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1396 -4.0481 -0.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1574 -4.0411 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0278 -5.7616 1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 -5.7634 0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3059 2.4372 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1892 -1.4657 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1468 5.0338 3.3170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 4.5783 3.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9861 5.5110 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0760 1.3682 2.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9493 -2.4800 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 38 1 0 0 0 0 3 20 1 0 0 0 0 3 55 1 0 0 0 0 4 21 2 0 0 0 0 5 26 1 0 0 0 0 5 35 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 48 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 54 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 41 1 0 0 0 0 12 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 45 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 24 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 27 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 27 30 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 2 0 0 0 0 30 58 1 0 0 0 0 31 32 1 0 0 0 0 31 59 1 0 0 0 0 33 36 1 0 0 0 0 33 60 1 0 0 0 0 34 37 2 0 0 0 0 34 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 36 38 2 0 0 0 0 36 65 1 0 0 0 0 37 38 1 0 0 0 0 37 66 1 0 0 0 0 M END > 72678343 > 1 > 1 108 76 81 94 105 123 103 30 127 34 93 96 120 91 113 5 21 12 86 107 84 70 53 92 32 98 114 71 60 33 69 72 128 95 115 59 97 31 83 50 111 13 119 117 48 75 118 73 57 24 26 46 110 54 87 23 85 63 79 106 44 65 28 104 82 14 47 41 80 19 58 4 16 38 68 27 116 126 109 45 9 15 122 36 10 51 62 22 89 6 11 3 100 99 101 64 102 78 35 39 125 74 77 8 7 40 18 25 66 55 20 112 49 42 37 121 43 29 56 61 88 2 67 124 17 52 90 > 51 1 -0.19 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.19 20 0.28 21 0.69 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.12 3 -0.68 30 -0.15 31 -0.15 32 0.19 33 -0.15 34 -0.15 35 0.28 36 -0.15 37 -0.15 38 0.19 4 -0.57 48 0.27 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.37 55 0.4 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.66 8 0.03 9 -0.55 > 8.2 > 14 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 29 33 34 36 37 38 rings 6 7 10 13 14 15 16 rings > 38 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0454FBC700000001 > 116.2608 > 71.232 > 10074138 170 17692226940042414400 10190108 129 18339096924911461620 10258939 38 16588882152876691726 11070050 100 18201995572964023978 11534866 41 18126861606397197827 12218070 45 17834101327267593024 12788726 201 16758028595052448942 12977781 61 18044926888315392837 14444916 359 18340766035898423084 14910700 183 18339641273208387201 15347590 135 18191588541485608058 15475509 35 18262537896289410471 15684970 41 17688846671467311091 15803439 3 9976034462843867786 18393751 57 18267579302752259305 19611394 137 18120087291604165642 21796203 349 18126574418117470687 22889206 1 18342177718001152043 22956985 138 18262803935079682774 24180151 46 17918268740853236176 244849 19 18188761735628562397 24893989 43 15147776675207907001 2835447 4 17026295293525561154 3178227 256 18343024389631800372 32027 91 18119532029825910537 4353968 344 8716343829930715360 4408954 87 17910968155576298483 4616759 239 16893684166450850930 6376802 137 17686624541509960882 6679774 75 18189622816441529828 6697151 62 17981593884863321613 79837 15 17980193415775489910 86090 222 18261692414291103554 9896288 288 17621029203247718730 > 729.94 12.94 9.56 2.46 24.35 14.71 0.15 -5.09 12.81 -16.69 5.36 0.03 -0.67 4.08 > 1612.064 > 395.1 > 2 5 10 $$$$