68863380 -OEChem-05082404143D 60 63 0 1 0 0 0 0 0999 V2000 5.1268 5.3651 0.0296 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1781 -1.3754 0.0660 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5547 1.3689 0.2823 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1511 -1.9869 -0.2305 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8002 -3.4476 -0.2000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6672 0.2010 -0.1174 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8475 2.0634 0.0911 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8811 -3.2715 0.0618 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6517 -2.6842 0.7493 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7501 -4.0506 1.0574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7137 -2.1733 -0.6115 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0374 -4.5453 0.3982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0020 -2.7426 -1.2053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1816 -3.7714 1.4128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4047 -0.6136 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6947 -2.7469 -1.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7196 -0.1677 -0.0229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 1.2215 0.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8232 -1.0385 -0.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 1.5075 -0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1980 1.7057 0.1845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1133 -0.5273 0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3005 0.8463 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4944 2.4150 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9758 2.9412 -1.1997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0961 2.7681 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0584 3.8205 -1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1787 3.6474 1.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7491 -1.6899 -1.2032 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6599 4.1737 0.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6584 2.7875 0.3878 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5804 -3.9912 -0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9711 -1.9887 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2157 -4.9241 1.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0017 -3.4152 1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9703 -1.3937 0.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 -1.6937 -1.4236 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6608 -5.0346 1.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8073 -5.3013 -0.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7694 -3.4153 -2.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5998 -1.9211 -1.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6402 -3.8224 -0.6399 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3491 -4.6318 0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -3.3864 1.7135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3018 -4.1399 2.3238 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3086 -3.5904 -1.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1075 -3.1364 -1.9902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3050 -2.1266 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7243 -2.1173 -0.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2925 2.7849 0.2661 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5178 2.6754 -2.1495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7327 2.3661 2.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4212 4.2216 -2.1335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 3.9123 2.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5899 -2.3700 -1.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0126 -2.1887 -1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1202 -0.7846 -1.6938 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7246 3.0270 0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2818 3.2884 -0.5106 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1883 3.1603 1.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 23 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 42 1 0 0 0 0 6 15 2 0 0 0 0 6 20 1 0 0 0 0 7 18 1 0 0 0 0 7 20 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 9 14 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 21 2 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 20 24 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 28 2 0 0 0 0 26 52 1 0 0 0 0 27 30 2 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 68863380 > 1 > 4 6 14 18 22 20 30 12 23 27 31 26 36 35 34 32 11 24 9 17 29 15 2 19 37 21 13 7 10 28 25 33 16 8 3 5 1 > 32 1 -0.11 12 0.27 13 0.27 15 0.41 16 0.37 18 0.31 19 -0.15 2 -0.36 20 0.62 21 -0.15 22 0.08 23 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.36 30 0.11 31 0.28 4 -0.84 42 0.36 49 0.15 5 -0.9 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 9 0.37 > 7.2 > 11 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 3 4 6 15 cation 3 6 7 20 cation 6 17 18 19 21 22 23 rings 6 24 25 26 27 28 30 rings 6 5 8 10 11 12 13 rings 6 6 7 15 17 18 20 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041AC59400000004 > 124.3819 > 56.001 > 10032420 55 17605554340805440719 10050765 1 18411699881892344265 10675989 125 18341059566226621048 1100329 8 18266464213562436947 11049842 53 17899433149219053012 12788726 201 17395856457902660242 12977781 61 17895773905791684531 13140716 1 18194962070459620362 13540713 5 18273494568826210501 138480 1 18338235943087722408 140371 6 17912934885645932745 14068700 675 17913195482755092721 14394314 77 17977669710192880584 14415361 192 17169821182001437080 14787075 74 18115596919758609162 14790565 3 18266179615754553680 14844126 61 17255395445714795240 14955137 171 18198066871936941423 15200665 1 17764312042923919065 15230672 131 18192716872881815276 15400415 2 18194402431963972704 15439362 3 18408884048960464597 15664445 248 18127423249884053758 15775530 1 18115889544691687747 15927050 60 18269278048079750302 16087824 20 17400643723684470749 16719943 64 17834392702671291960 167882 2 18410858784512191069 17980427 23 17557703556558459529 17980427 26 18341041995208770188 20028762 73 17118049959337668135 20238998 120 17906169547065543724 20600515 1 17698447628523158501 21033648 29 10811072896168973607 21049683 271 18116730511998819389 21304253 13 17979918211851990601 21796203 349 17834154911559270395 22311459 1 18123470472086993239 23366157 5 18333450932860651977 23559900 14 18340759335353724729 244849 19 17896906346791105673 24771293 8 18270386210314869146 24771750 20 18337122206407229357 249999 5 18411140255373328257 3027735 51 17693660728669356846 3178227 256 17905346031117598585 4017518 198 18122347037381025044 4409770 3 17254832499708252526 469060 322 17835812889410641570 5080951 261 17181056330948586088 5171179 24 18191009128552756509 5385378 56 18267031724849981793 6669772 16 18266742578618835262 6700243 42 17483696511108786302 9981440 41 18120096340487614137 > 612.25 11.21 8.31 1.11 8.56 4.59 -0.06 -10.37 -0.93 -14.15 1.04 -0.44 0.3 -0.48 > 1305.965 > 350.3 > 2 5 10 $$$$