11111910 -OEChem-10101916053D 57 61 0 0 0 0 0 0 0999 V2000 1.6536 0.0883 -0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2170 -1.2594 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0075 -0.3222 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3725 -0.2565 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4299 1.0267 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8761 1.0668 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2421 -2.1269 1.2628 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2415 -2.1266 -1.2646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6598 -0.6501 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7363 -0.5093 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5028 2.0570 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2733 0.3881 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7446 2.1468 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1443 1.7288 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6104 0.5791 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1193 1.8945 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6586 1.1512 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 -1.2959 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1028 1.6197 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3348 -1.9062 1.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1016 1.6196 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3370 -1.9063 -1.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 2.6327 -1.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7868 -3.2258 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0605 2.6326 1.2082 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7889 -3.2259 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5406 3.1390 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0139 -3.8856 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5658 4.2223 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4969 -5.2966 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3766 -2.7984 1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2247 -1.5160 2.1737 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1442 -2.7481 1.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 -1.5153 -2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3760 -2.7980 -1.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 -2.7478 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 -1.6987 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1219 -1.5230 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 3.0976 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3808 3.1691 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5552 2.5597 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6837 0.4080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8185 2.7266 0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7311 1.2304 -2.1507 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1560 -1.3977 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7288 1.2302 2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1599 -1.3980 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4290 3.0182 -2.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9557 -3.7299 2.1564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 3.0181 2.1561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9596 -3.7301 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4638 4.8627 0.8834 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5707 3.7884 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4583 4.8682 -0.8774 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1162 -5.5017 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6459 -5.9848 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1139 -5.5036 -0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 3 5 2 0 0 0 0 3 9 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 11 1 0 0 0 0 6 13 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 12 2 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 14 2 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 2 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 M END > 11111910 > 0.8 > 1 2 3 > 41 1 -0.3 10 -0.15 11 -0.15 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.1 18 0.1 19 -0.15 2 0.29 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.14 28 -0.14 29 0.14 3 -0.14 30 0.14 37 0.15 38 0.15 39 0.15 4 -0.14 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 9 -0.15 > 3.2 > 7 1 1 cation 3 2 7 8 hydrophobe 5 2 3 4 5 6 rings 6 17 19 21 23 25 27 rings 6 18 20 22 24 26 28 rings 6 3 5 9 11 12 14 rings 6 4 6 10 13 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00A98DE600000001 > 137.3266 > 35.683 > 10050765 1 18410856521929569845 10074138 170 17477177884972178200 10169797 241 18042141932356910250 10369192 42 18189898810713540724 10411042 1 17978510828426183138 10554248 39 18266724824004944053 10721379 63 18341061713920206670 10906281 52 17968948615974608081 1100329 8 17765157172340048561 11135926 11 18337662104965152716 12107183 9 17837779924397976521 12788726 201 17417539025393494785 131258 43 17700991938071625230 13140716 1 18337388249671920563 13383668 362 18341034268578851115 13533116 47 18412263896554407075 13757389 114 17688601871833753260 13955234 65 18411422787043628722 14118638 360 18271525390687631207 14394314 77 17688308989096934746 14739800 52 17917417735627401401 14790565 3 18049445038980966044 15439362 3 18409730686351992302 15840311 113 18261678048765078805 15927050 60 18341049730345143110 17492 89 18410575055253176155 19311894 1 16977573050774364638 20554085 129 18059564858799652624 20600515 1 17551793617144670612 21033648 144 17315910246135460045 21033648 29 18055345001723426552 21120745 212 17549560518025235614 21133410 127 18113052727541584940 21133410 32 16521371078090634282 21421861 104 18261946367227651290 21796203 349 17763223200301466050 21859007 373 17388799904504036245 22149856 69 18191329211543995809 22311459 1 18266740367507437709 22393880 68 18272377511270600318 23366157 5 18261675883335988158 23559900 14 18339358539827383747 23569914 152 16982390638523326717 244849 19 17896624862918479275 249999 5 18411980252529541176 3004659 81 18339644425988481063 3411729 13 18409726274919595072 34934 24 18340766043950164085 350125 39 18409446964859875316 4058900 60 18337681922461383360 4073 2 18334861662535637505 5104073 3 18410862019466500121 5219985 13 18194963170066823828 5265222 85 17978516656333092776 5309563 4 17545040863568065051 563151 97 18196081360042445271 5776283 40 18263380143740110998 59755656 215 18410016516167338372 59755656 520 18122618621000606196 6086070 43 17757539760515341125 6442390 28 18195528319111663044 6679774 75 18261657252522908906 6695519 79 18054529150661303258 6697151 62 17830990478371240047 67856867 119 18410570673810806730 70251023 43 18192437368054650051 77188 2 18050567331863814094 9658208 31 17911515717088653424 9709674 26 18409168775338051827 9841814 1 18043242453712963202 9962374 69 18339914923282640391 9981440 41 18191307285081685346 > 612.4 13.39 5.67 1.11 14.7 4.23 0 -7.91 0 -11.69 0 -0.86 0.31 0 > 1370.929 > 327 > 2 5 10 $$$$