60190124 -OEChem-05092416233D 66 71 0 1 0 0 0 0 0999 V2000 -3.9630 1.6179 -2.4143 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.4007 4.2064 1.7419 F 0 0 0 0 0 0 0 0 0 0 0 0 8.0820 2.4341 -2.5916 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9696 -3.4408 2.3625 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9719 2.1175 1.4436 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 -5.3308 -1.5079 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8333 1.4111 -0.0390 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0114 0.0083 1.5100 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5279 -3.2294 0.3725 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2460 0.2892 0.7913 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3610 0.2834 0.9884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7156 0.9338 1.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3830 1.2398 -0.2329 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7397 0.5644 2.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 -1.2277 0.6096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -1.9540 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0838 -1.4745 1.3342 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3716 -2.0718 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2851 2.7116 -0.4102 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7705 -3.3313 -0.0820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4474 -2.1574 2.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0807 0.9040 1.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7119 -1.9295 -0.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7867 2.8156 -0.3718 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4447 -4.4418 -0.6047 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3968 -3.0330 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7710 -4.2699 -1.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5536 2.2538 -1.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4106 3.4752 0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2263 0.8373 -0.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8015 3.5729 0.7253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9446 2.3517 -1.3544 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5685 3.0113 -0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0785 2.1357 -0.5608 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 0.0785 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7664 -6.5713 -1.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0434 2.6753 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3040 0.6180 -1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1561 1.9164 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6481 1.7420 2.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 0.2602 1.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 0.7995 -1.1971 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2133 2.1522 -0.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 1.6370 2.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5203 0.0744 2.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8349 -1.7109 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 2.9524 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8391 3.4894 0.2242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1961 -3.9877 0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2251 -1.5951 3.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5840 -2.2614 3.3178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2310 -0.9797 -0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9022 -5.3766 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4306 -2.9132 -1.2014 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4172 -0.6719 1.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 -3.8555 3.2116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 3.9155 1.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5414 1.9141 -2.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6514 3.0877 -0.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2247 2.7632 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4662 -0.9346 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4642 -7.3016 -2.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4728 -6.9462 -0.6172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9181 -6.5055 -2.2934 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9264 3.6840 -1.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1703 0.0274 -1.5691 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 31 1 0 0 0 0 3 39 1 0 0 0 0 4 21 1 0 0 0 0 4 56 1 0 0 0 0 5 22 2 0 0 0 0 6 27 1 0 0 0 0 6 36 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 19 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 22 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 49 1 0 0 0 0 10 22 1 0 0 0 0 10 30 1 0 0 0 0 10 55 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 2 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 17 21 1 0 0 0 0 17 46 1 0 0 0 0 18 20 2 0 0 0 0 18 23 1 0 0 0 0 19 24 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 23 26 2 0 0 0 0 23 52 1 0 0 0 0 24 28 2 0 0 0 0 24 29 1 0 0 0 0 25 27 2 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 26 54 1 0 0 0 0 28 32 1 0 0 0 0 29 31 2 0 0 0 0 29 57 1 0 0 0 0 30 34 2 0 0 0 0 30 35 1 0 0 0 0 31 33 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 34 37 1 0 0 0 0 34 60 1 0 0 0 0 35 38 2 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 37 39 2 0 0 0 0 37 65 1 0 0 0 0 38 39 1 0 0 0 0 38 66 1 0 0 0 0 M END > 60190124 > 1 > 1 34 117 140 110 59 166 135 70 93 66 153 162 144 149 98 82 165 141 53 111 101 126 27 114 129 99 145 154 32 52 56 123 105 167 45 75 86 119 18 104 143 68 147 80 17 48 132 39 122 106 107 81 74 41 85 109 134 124 60 115 151 8 64 4 157 55 160 50 78 89 65 159 76 35 46 130 102 164 31 5 7 96 24 12 156 137 128 142 2 20 146 90 11 13 14 91 158 118 72 38 71 125 92 168 155 54 84 25 57 69 23 103 63 77 29 26 152 10 100 94 42 138 148 127 163 49 28 44 131 139 21 113 73 30 150 61 43 116 36 161 133 108 6 121 19 87 88 62 51 83 136 16 37 112 67 120 15 9 95 22 47 79 97 58 3 40 33 > 51 1 -0.19 10 -0.55 11 0.16 12 0.21 13 0.21 14 0.3 15 -0.16 16 -0.33 17 0.48 19 0.41 2 -0.19 20 -0.15 21 0.28 22 0.69 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 0.08 28 0.19 29 -0.15 3 -0.19 30 0.12 31 0.19 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.68 49 0.27 5 -0.57 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.36 60 0.15 61 0.15 65 0.15 66 0.15 7 -0.69 8 -0.66 9 0.03 > 8.2 > 14 1 10 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 cation 1 9 cation 1 9 donor 4 7 11 12 13 rings 5 9 15 16 18 20 rings 6 18 20 23 25 26 27 rings 6 24 28 29 31 32 33 rings 6 30 34 35 37 38 39 rings 6 8 11 14 15 16 17 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966DAC00000001 > 120.471 > 71.232 > 10190206 1 18335697312172467588 10794284 68 18189916377372042875 10985338 15 18266755601138771703 11410812 94 18265622151613774892 11445158 3 17756407275869700502 11621639 254 17755320190162645076 11991303 11 18408884036038158887 13540713 4 17773022267366800032 13540713 5 18115568423304286970 13690498 29 18197782317468712062 13757389 114 18411987991960791189 13782708 43 12462986828451804425 13911987 19 18339921507499244737 14114211 80 18341898433573988865 14294032 229 18339090366321957329 14556957 393 17900553564325486580 14790565 3 18269545053860149993 14930077 153 18117285963261095508 15198563 99 18195244653406109703 15392192 104 18266183843184262241 15444296 8 17984145030685491743 15705408 1 16973906737925519007 15950262 2 15939466583756114767 16090146 7 17914897543613396258 17980427 26 16879053166792452034 18365409 1 18411134784064859677 19319366 153 17698977636931987617 21033650 10 18189610725771345322 21365058 27 18341899541944453141 21583282 1 17895767179740997182 21772528 278 18411982430088874117 24771750 20 18199472052271840783 3388396 114 17324945027923617676 3552219 110 15216430193719574586 563151 40 18408604760105919851 57527293 21 17823130126153740585 6058803 2 18116970304724767250 6703917 75 18343028770530181765 6898599 12 18410859897251508540 9658208 31 18272638061193408552 > 743.25 16.9 7.79 2.12 21.32 11.21 -0.25 -23.27 10.06 -14.16 2.92 1.75 0.14 -5.44 > 1643.632 > 400.9 > 2 5 10 $$$$