56135271 -OEChem-05052416483D 51 53 0 1 0 0 0 0 0999 V2000 4.1548 -3.4170 -1.3192 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4936 -3.5948 0.0864 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7418 3.2423 0.6594 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8155 1.7034 -0.1014 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5290 1.0439 0.2495 N 0 0 3 0 0 0 0 0 0 0 0 0 -0.4032 2.4907 -1.0892 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6972 2.5239 0.1502 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9566 3.3113 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2628 1.2336 -0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9061 2.2311 1.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 3.2691 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2707 -0.1174 0.2087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8285 -1.2013 -0.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4635 -0.2083 0.9260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 2.5414 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5793 -2.3761 -0.5911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2144 -1.3831 0.8848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6406 1.6192 -0.8797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7722 -2.4670 0.1261 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6008 0.5772 -0.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1927 -1.7086 0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3623 0.3325 1.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6351 -0.3210 -1.0934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0433 -2.9307 0.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1582 -0.8104 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4311 -1.4640 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2961 -4.1201 0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1702 2.2734 1.0818 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7772 4.0926 1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3785 3.7841 -0.3975 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4467 1.3361 -1.5324 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5595 0.4112 -0.2838 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9412 2.5424 0.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7524 2.0574 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 3.4996 -1.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4536 4.2175 -0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3627 1.8696 -1.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9110 -1.1715 -1.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8407 0.6072 1.5355 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1424 -1.4555 1.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8630 1.9158 -1.9111 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2083 0.6097 -0.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3386 1.0285 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 -0.1533 -2.0101 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9385 -2.7246 0.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4119 -3.1973 -0.7922 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7454 -0.9907 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4525 -2.1544 -1.8565 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4194 -4.3806 0.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9520 -4.9954 0.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9531 -3.9017 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 11 1 0 0 0 0 6 15 1 0 0 0 0 6 37 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 17 19 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 43 1 0 0 0 0 23 26 2 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 56135271 > 1.2 > 1 80 48 32 19 100 102 4 95 85 114 26 143 127 23 24 134 115 71 81 56 126 15 124 22 54 122 146 35 7 105 58 77 112 11 82 97 73 31 41 125 108 3 90 136 27 67 25 55 43 2 45 47 93 63 91 5 40 76 72 78 135 29 42 101 148 141 6 104 79 10 38 44 46 21 69 12 118 18 51 36 96 119 89 120 107 74 94 16 34 137 30 121 92 88 17 110 87 131 109 86 106 57 70 53 103 83 50 60 8 142 64 132 133 128 75 49 33 28 99 145 140 62 144 39 68 59 147 138 9 129 66 37 65 98 14 111 52 113 20 123 130 139 117 61 84 13 116 > 32 1 -0.19 10 0.37 11 0.3 12 0.1 13 -0.15 14 -0.15 15 0.57 16 0.19 17 -0.15 18 0.34 19 0.19 2 -0.19 20 0.08 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 3 -0.57 37 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 44 0.15 47 0.15 48 0.15 5 -0.84 6 -0.73 9 0.37 > 9 > 8 1 27 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 5 7 8 9 10 rings 6 12 13 14 16 17 19 rings 6 20 21 22 23 25 26 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 03588E6700000001 > 73.0392 > 40.603 > 10571361 74 17985536995712131687 10669705 251 18337390555647709723 11197282 1 18409730664365875207 11399510 152 17917701426870631609 11409948 35 18193556895618291643 11409948 8 18342162407513394064 117089 54 18411142428453044287 11761917 116 18410018715502220430 11796584 16 17972588901801467220 12107183 9 18199761249985027401 12422481 6 17703791384062621477 12623949 98 18413394245836878980 12717326 120 18050846621183219378 13553639 21 18262524697439153699 1361 4 18336829804912274427 1361 87 17313397763555427193 13782708 43 18187640280580074248 13911852 28 18411979204705779101 13989917 61 18192996134779165587 14251740 57 18408882975007468777 14251764 30 18411699915698188641 14950920 106 17418087733008385481 15019793 15 18267020755277667471 15475509 35 18127972121277680545 15510800 12 18335690646646935525 15779827 34 16739482548840085171 15803439 3 14129352758306570456 16728300 4 18200316641185650663 17138139 8 17751079116295123498 17492 89 18410572894431069077 20398071 356 18407761447856959137 20691028 202 10807937080790225843 21197605 99 18339640152775758946 21682296 61 18334858342483686945 229767 44 18131064952849667151 229767 8 18409453569981909087 23424784 1240 18199752440816698846 23569914 152 11243343591396530024 270888 7 10015577311619987204 2748736 6 9799687073818650135 3089732 80 18408042892204454615 3610482 184 14779812803812496973 373842 8 18339083821235604431 3862424 121 16879373279722478435 4756326 101 14129919123433686190 50009960 94 18116971378466012922 5104073 3 18060140946720753337 56633871 153 18342452681907526327 5718773 13 18408036316741425907 636775 8 18125726678822825414 6431902 208 18340760464402362703 7970288 3 18409165528337065919 8863177 126 18410292489058873076 9555976 147 17560817524143895409 > 519.4 21.4 5.39 1.12 14.2 1.5 -0.01 25.21 4.21 -2.36 -0.2 0.4 0.06 1.72 > 1099.552 > 292.4 > 2 5 10 $$$$