51585474 -OEChem-03292410543D 44 48 0 1 0 0 0 0 0999 V2000 5.7260 3.9936 -0.7072 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9947 3.7217 -0.2992 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6658 1.3609 1.2158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0793 -2.4447 -1.1164 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8955 -2.5513 -0.5497 N 0 0 2 0 0 0 0 0 0 0 0 0 2.1629 -1.9036 -0.0643 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.8655 -0.3493 0.0327 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4145 -0.4132 -0.0158 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1320 -1.8117 0.1508 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7870 -0.6047 0.5791 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9674 -3.9628 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -2.8492 0.8460 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 -4.1833 0.2501 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7490 0.3558 0.5325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4870 -1.6290 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7478 0.5177 0.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1984 0.1606 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5439 0.4549 -0.8791 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 1.6169 1.1186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 1.4909 -1.1688 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7273 2.6529 0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4190 1.5322 -0.1180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2808 -0.7138 0.1072 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5234 2.5899 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7219 2.0295 -0.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5836 -0.2163 0.0818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8043 1.1553 -0.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4939 -0.1074 -1.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2387 -2.0980 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 -0.7098 1.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6923 -4.6106 -1.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3024 -4.2053 0.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8885 -2.7144 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4127 -2.7810 1.8691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 -4.4076 -0.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5156 -5.0045 0.9653 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4890 -0.3767 -1.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2247 1.6773 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 1.4284 -2.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7864 3.5023 1.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5873 2.2245 -0.2199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1420 -1.7840 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4265 -0.8963 0.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8250 1.5287 -0.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 25 1 0 0 0 0 3 14 2 0 0 0 0 4 15 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 20 1 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 24 2 0 0 0 0 20 39 1 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 25 1 0 0 0 0 22 41 1 0 0 0 0 23 26 2 0 0 0 0 23 42 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 51585474 > 0.6 > 1 9 7 10 6 8 5 4 12 2 11 3 > 34 1 -0.11 10 0.41 11 0.27 12 0.27 14 0.57 15 0.57 16 -0.14 17 0.12 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 25 0.18 26 -0.15 27 -0.15 3 -0.57 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.54 6 -0.54 7 -0.24 8 0.06 9 0.33 > 3 > 8 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 5 5 6 11 12 13 rings 5 5 6 8 9 10 rings 5 7 8 9 14 15 rings 6 16 18 19 20 21 24 rings 6 17 22 23 25 26 27 rings > 27 > 3 > 0 > 0 > 0 > 0 > 1 > 4 > 031321C200000001 > 97.9848 > 41.213 > 10411042 1 17690843363251739002 10759866 29 18412545388347256291 107951 10 18197785607719466790 10937287 8 18337955700766619340 1100329 8 18411978031995428874 11405975 8 18191868912554392371 12173636 292 18267016352745369470 12293681 160 17916877936090810024 12422481 6 17823958105258651496 12730499 353 18410022043452618811 12788726 201 17106233490719801398 12895837 130 17610068132986986116 13140716 1 18410283718562127242 13540713 5 18268691939594493359 13590594 115 17617104607365346464 13757389 114 17976832209151190532 138480 1 18123187896828865922 13878862 14 18046042901418400325 13944108 23 18195532489208994124 13955234 65 18335987458646392562 13965767 371 18114446938623590076 140371 6 17695630654353558163 14251764 75 18340779211877457809 14790565 3 18265336281904246996 14849402 71 18334859364501611898 15082195 135 18196065825985187749 15198563 99 17692813009594372303 15439362 3 18410015464427761052 15927050 60 18340486794062639518 15961568 22 17894352172394980829 16087824 20 17186720516079239641 17844677 252 18266465300489693753 17868525 174 17902784167958659059 17980427 23 17984668222538499202 18608769 82 18124039185164203291 18681886 176 18199180690296394426 18785283 64 18335696088312769378 19784866 34 18339358677276639782 20567600 9 18337682922909175572 20642791 178 18409719674008892842 21033648 29 18197214961105997496 21065198 57 18194398897452885571 21133410 127 18040715818826963476 21315764 268 18118118070710461869 22393880 68 18272090504281034199 23366157 5 18261951834573819458 23559900 14 18124869063108753539 244849 19 17751104451848292875 245318 6 17388556061493034557 24771750 20 18339939181437056182 283562 15 18050281767477396515 3411729 13 18334573529647526466 350125 39 18336826390792867652 394222 165 18261101989716525618 4058900 60 18334866030069140528 469060 322 17975995463749476835 5104073 3 18263368002083096609 5252454 2 18341606044700185669 59755656 520 18263921223814168822 6700243 42 16754705334348418708 67856867 119 18337667512376359915 7288768 16 17968093195769715850 77188 2 17905043647775925054 7808743 9 18193274324369404856 7970288 3 9871208123737529180 9981440 41 18336543940626739362 > 536.78 12.49 5.36 0.94 7.31 1.88 0.03 -15.45 -1.68 -4.87 -0.46 -0.67 -0.17 -0.76 > 1168.266 > 301.3 > 2 5 10 $$$$