10109793 -OEChem-05082406163D 50 53 0 1 0 0 0 0 0999 V2000 -1.7108 0.5122 0.8851 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0518 0.3010 -1.3521 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9306 2.8305 0.9736 N 0 0 1 0 0 0 0 0 0 0 0 0 0.6260 2.5150 0.3588 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8793 2.5691 -0.1242 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5313 0.9687 0.3427 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6733 0.3193 -0.4822 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0237 1.0365 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 3.1332 -1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2095 3.1637 -1.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7909 -1.1801 -0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0056 4.2014 1.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8160 0.5545 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5955 -2.0568 -1.3197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0932 -1.6667 1.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 -3.4321 -1.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2012 -3.0420 1.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0059 -3.9247 0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9975 0.1343 0.4942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1215 -5.3949 0.3778 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3250 -1.2034 0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8883 1.1144 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6096 -1.5804 0.1088 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 0.7374 -0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5336 -0.6100 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2178 2.9288 0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8682 3.0057 0.0561 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6005 0.6136 1.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4491 0.4671 -1.5481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4898 0.6760 0.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7241 0.7844 -1.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3262 4.1588 -1.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1518 2.5850 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4425 2.6088 -2.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 4.2012 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2753 4.3484 2.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8250 4.9635 0.7075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9932 4.3877 1.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3581 -1.6888 -2.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2490 -0.9977 1.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5468 -4.1096 -1.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 -3.4138 2.2127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1479 -5.8105 0.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4754 -5.9039 -0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8394 -5.6195 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 -1.9583 0.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 2.1629 0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 -2.6295 0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8923 1.4930 -0.5770 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5338 -0.9036 -0.5838 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 28 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 M END > 10109793 > 0.8 > 1 95 72 149 148 46 112 86 145 102 120 6 59 50 113 132 73 75 21 41 103 134 65 140 144 146 34 22 115 101 78 18 87 99 106 137 54 150 88 3 118 12 94 24 60 107 136 110 111 16 52 29 57 71 15 98 17 26 69 143 153 108 4 125 116 90 83 104 139 55 20 76 142 100 89 124 23 152 91 63 70 96 58 5 31 32 141 67 133 126 157 80 135 25 14 37 93 138 27 147 92 19 9 123 28 39 85 127 33 48 40 155 97 64 61 114 49 10 43 44 81 128 77 45 42 151 74 51 11 156 35 119 130 38 36 53 79 47 68 109 121 2 129 154 30 62 82 7 66 131 8 105 84 122 13 117 56 > 31 1 -0.23 11 -0.14 12 0.27 13 0.66 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.08 2 -0.57 20 0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.81 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 6 0.06 7 0.14 > 5.2 > 5 1 2 acceptor 1 3 cation 6 11 14 15 16 17 18 rings 6 19 21 22 23 24 25 rings 8 3 4 5 6 7 8 9 10 rings > 25 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 009A436100000001 > 75.1592 > 25.373 > 10064457 181 17978229692498538628 10090160 65 18195523929570391845 1100329 8 18268143335543276026 11135609 149 18047721885880930887 11370993 70 18194118753525445297 11421498 54 17274000032359077899 11578080 2 17532081709604158669 12107183 9 17981615858295699241 12156800 1 11535204519786906114 12293681 25 17830703514204512756 12553582 1 17978812111480683787 12788726 201 17616834135926256963 13004483 165 17833824980476818739 13083527 12 18263636265471521778 13140716 1 18268140045023275352 13533116 47 18410856560705451887 13583140 156 18342736364808838789 13681431 1 18337402530184777096 138480 1 18265897964652444355 13955234 65 18413110584832110147 14844126 61 17109599666579175834 14863182 85 18046358684519517717 14866123 147 17906442578985357226 14955137 171 18342171159886648130 15250474 111 18200582705661934959 15422964 175 18194391195927735786 15927050 60 18050846917212884242 17134984 74 17909245212798162391 17138139 8 17124780014266017919 17492 89 18411421692349830931 20197701 30 18126000713691871256 20567600 347 18191586569424854947 20600515 1 17696754363457782281 20645477 70 18411139160473016271 20775438 99 17830407836551982117 20832881 197 17973732372592928683 21049683 118 17552329469474540168 21120745 212 17838353882410060214 21133410 32 16086775938478599930 21421861 104 18338812112766066385 21452121 199 18193555558711714154 21796203 349 17978547215099179755 22393880 68 18269562791874174389 2255824 54 18336552714912485133 23366157 5 18334584533733468783 23558518 356 17620183673957259724 23559900 14 18412538800136189945 238 59 18264787612431806826 283562 15 18268448854026841924 3060560 45 18337396062201659716 3091708 16 9288335023582742298 314173 41 18265341607779751475 3178227 256 18337122275168592000 3421961 26 18338514132187825787 4280585 95 18194126218158195334 4409770 3 17036132498855608005 463206 1 17899702258932657947 495365 180 18339355396164628273 59755656 520 17979909737802524364 613672 6 17905308655552792711 6442390 28 18050005789995092605 6443956 14 18191870020271163871 7097593 13 18341620252799803305 7364860 26 18412547617155617097 7399639 24 18192138516210361405 81228 2 17403730056674675080 8272917 22 18411143558461570109 9658208 31 17764596808173171332 9709674 26 18335708252071738339 9777508 108 17547571938553386024 9981440 41 18048874384303712915 > 497.77 7.92 6.36 1.21 16.69 3.49 -0.06 1.97 0.03 -9.23 0.8 -0.7 -0.31 0.01 > 1082.657 > 271 > 2 5 10 $$$$