91753 -OEChem-04232405003D 43 45 0 1 0 0 0 0 0999 V2000 -1.2555 -0.7849 -1.1752 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2281 -0.3605 0.7282 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 0.8636 -1.1793 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3745 -0.4419 -0.1503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0647 -1.6506 0.1411 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6030 -1.8143 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4897 -2.7073 1.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0515 -0.3757 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0560 -1.2759 -0.8382 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3618 0.9367 -1.5159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7055 0.4563 -1.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 0.2410 0.5568 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 -0.8587 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 1.3539 -1.5172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8466 0.5396 -0.1534 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 1.4959 1.1061 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4151 0.6693 1.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1316 0.0817 -0.4315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9047 2.0862 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5724 0.1634 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8848 1.4137 0.1966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2750 0.3385 2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9915 -0.2492 0.6157 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5633 -0.1207 1.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6405 -1.7535 -0.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9989 -1.7399 0.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4427 -2.7918 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5468 -2.6009 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3363 -3.7159 0.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9228 -2.6092 2.0821 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8540 -2.3155 -0.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4239 1.6391 -1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1602 -1.5823 -0.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9347 2.3796 -1.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8847 2.0076 1.6664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4225 1.0415 1.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 -0.0204 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1106 3.0682 1.3330 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3020 -0.4024 -0.8822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8623 1.8545 0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9432 0.4422 3.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9946 -0.6066 0.4024 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2332 -0.3774 2.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 5 1 0 0 0 0 2 12 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 12 1 0 0 0 0 4 20 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 16 2 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 24 2 0 0 0 0 22 41 1 0 0 0 0 23 24 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 M END > 91753 > 1 > 1 22 3 120 143 54 108 51 105 61 180 21 153 7 47 140 63 146 189 32 59 98 199 126 28 188 104 173 148 164 96 85 34 178 184 118 25 13 37 74 99 138 50 160 197 30 43 9 182 92 136 64 35 60 26 132 48 167 190 10 84 88 125 163 144 112 18 162 109 46 156 72 94 161 151 107 8 185 134 29 145 11 89 116 186 55 20 152 198 101 83 66 119 17 68 174 58 6 201 91 200 158 62 45 36 111 168 70 154 19 52 121 137 31 65 142 192 183 181 95 5 76 171 41 202 15 82 75 38 193 86 2 170 56 191 117 122 57 78 90 53 77 16 159 129 149 175 187 14 33 44 23 40 155 102 150 195 166 80 147 110 139 73 71 114 87 39 106 81 27 12 124 67 49 196 69 115 133 130 24 127 113 176 123 141 128 4 179 42 93 177 103 194 172 131 97 100 79 169 157 135 165 > 36 1 -0.36 10 -0.15 11 0.08 12 0.39 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.17 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 5 0.28 6 0.28 8 0.08 9 -0.15 > 7 > 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 6 15 17 18 22 23 24 rings 6 4 12 16 19 20 21 rings 6 8 9 10 11 13 14 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0001666900000001 > 87.5421 > 35.574 > 10042902 136 7925327599586092905 10319926 262 18410581716166930722 11036077 4 17821731667569715027 11089746 13 18131349725970272893 11186622 174 16056605322869470270 11524674 6 15068628201617290705 11961588 58 14476955697079292598 11991303 11 14836110091865681412 12107183 9 18040155127840384149 12403259 118 18341335599304791663 12596602 18 18262519324829457664 12633257 1 17967819374772509543 12838862 33 18339355263880887685 13103583 49 17822293521710213986 13402501 40 17489867128892351025 13668630 136 12468357933967532112 13673619 4 14201114609137854174 13685833 64 14201116799692422432 13878862 14 15697706057393594720 13941219 33 16008748013406610227 14123256 10 12535627171977702013 14123256 34 11314319338748472469 14251732 14 8214144062152151554 14251764 18 17822015341078739199 14251764 30 13839991027501872577 14347424 109 18334290981773348128 14466204 15 18409452487876523213 14617045 38 12324238360519525569 14739800 52 17988072301367495339 14767858 380 12103844561850797438 14951699 99 18198903798324075800 15142383 8 16370719318523268741 15238133 3 18411144644803667412 15274700 208 13972814292197315712 15301273 46 18412268324924347294 15352257 5 13551193285848911745 15420108 30 18411693283721103078 15461852 350 17775287209189268375 15537594 2 16515398590972771994 16990366 60 17475227377200261759 18335252 114 14836404740577427512 19489759 90 18271811237508363475 20157964 124 16056881325862705772 20511986 3 18271801269026413295 20554085 129 18271800199458575355 20567600 254 17131832066997253134 20621476 21 12973608819840257257 21033648 29 17989212559281195619 21150785 3 9583514331008502902 21196832 93 12822711896001040645 21267235 1 9006765489900771781 21315763 76 15410894089495492938 21403212 168 17894627029332866019 21623969 137 15213017133348675570 21774942 28 16916234247507347657 21859007 373 18059580122707006604 22765269 38 16702017582552185904 2297311 6 10953456332593762431 23559900 14 18198363800021438751 2838139 119 16486968492637408184 3117164 225 18262799695656791808 312425 54 17968372450812427792 33382 64 14851599969292052856 437815 12 13190346772895885213 439807 62 12613020661865440648 465052 167 16226044475593840930 5104073 3 17969509375320199968 513202 73 16298375825913932749 5207 217 13398627264202163308 5283384 27 16128366100070161912 5385378 56 18338240349571746051 6058803 2 17608103274967490279 653340 110 18123475981855905173 8217 86 8502367828380921189 9980921 7 15266475470923251648 9981440 41 18340498811481217859 999808 66 14490189388575952337 > 471.32 20.27 1.89 1.72 0.88 0.66 0.35 -6.62 9.22 3.37 0.36 -2.31 -0.26 -0.38 > 1013.693 > 258.6 > 2 5 10 $$$$