70742982 -OEChem-04262414393D 46 47 0 1 0 0 0 0 0999 V2000 6.3106 1.6516 -1.5240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.7034 -0.3905 -2.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1869 -0.6005 2.1959 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0590 2.0163 1.7252 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0209 -0.5467 -0.7240 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7581 -0.2804 -0.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8434 1.0848 -0.2604 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3777 -0.2574 -0.0517 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4849 -1.3088 -0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0155 -0.8345 -1.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2364 0.0087 -1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3461 -0.4064 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6184 -0.5631 0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8706 -0.5060 1.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9154 -2.7294 -0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5327 -1.1227 0.9330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1845 -0.2014 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6443 2.1154 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9663 0.5946 -0.6886 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7814 -0.9221 1.1829 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2118 3.4252 0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3451 0.6703 -0.4911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1601 -0.8466 1.3804 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9421 -0.0503 0.5435 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -0.3324 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 -1.2048 -1.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3385 -0.6374 -2.7125 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2454 -1.9043 -1.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9876 -0.2235 -2.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 1.0771 -1.4344 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0225 -1.4771 1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 0.3082 1.1691 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3697 -2.8853 0.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2327 -2.9370 -0.9186 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7193 -3.4719 -0.1371 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0836 -1.2096 1.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0140 -0.1419 0.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3200 -1.8799 0.8514 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 1.2942 -1.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5240 1.1901 -1.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2267 -1.5996 1.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5720 3.8325 -0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2552 4.1328 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2236 3.2820 -0.2173 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6273 -1.4181 2.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0156 -0.0035 0.7074 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 18 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 20 23 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 70742982 > 1 > 1 14 64 122 135 53 73 31 95 41 141 116 84 17 149 30 133 39 132 137 35 19 63 18 34 74 144 155 25 66 152 97 6 26 55 111 60 54 24 47 106 76 96 128 72 147 138 119 110 83 139 29 142 59 156 38 49 65 115 91 45 90 103 36 131 129 157 82 48 79 136 40 104 20 13 123 150 77 23 145 7 126 109 108 130 125 21 114 33 28 57 67 117 93 27 43 22 92 16 127 56 148 4 105 37 107 11 151 52 58 80 113 69 50 46 8 140 81 32 85 44 68 100 143 62 10 124 61 146 78 112 87 120 51 9 134 98 118 102 101 42 154 5 121 70 153 2 99 15 89 12 3 86 94 71 88 75 > 26 1 -0.18 10 0.3 11 0.3 12 0.57 13 0.36 14 0.57 17 0.12 18 0.57 19 -0.15 2 -0.57 20 -0.15 21 0.06 22 0.18 23 -0.15 24 -0.15 3 -0.57 39 0.37 4 -0.57 40 0.15 41 0.15 45 0.15 46 0.15 5 -0.66 6 -0.48 7 -0.73 8 0.36 > 7 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 3 9 15 16 hydrophobe 6 17 19 20 22 23 24 rings 6 5 6 10 11 13 14 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 043773C600000001 > 75.7237 > 35.522 > 10366900 7 18060409244990708079 105312 117 17346310454010547213 10595046 47 18334012826257640202 10912923 1 18186516609966856786 11552529 35 18189893291343045707 12107183 9 17903067833490257218 12107698 1 18340767130598164593 12236239 1 18040151829347815631 12596602 18 18186521016165582592 12633257 1 14419288455497065073 12969540 114 15554157104319735044 13073987 5 18335698343344433090 13583140 156 17988349408489118083 13862211 1 15791719803036452594 14251752 14 17775288223550415180 14341114 328 18187647977135257332 14787075 74 17386001827662205030 14856354 85 18269843162855087479 15183329 4 14836133147887773110 15788980 27 17846492634676789734 15880784 105 17530679909450822755 17844677 252 18272087236217201160 18186145 218 15913321407779829878 19377110 9 18187375349511257264 200 152 17022895774927219319 20645477 56 17131832071028496199 21033648 29 16917056750855562618 21065198 48 18260829284899125422 21682296 61 16371276711359065626 22182313 1 17131567054160800525 23522609 53 17750255633694494852 23557571 272 17989219130728994613 23559900 14 11170204197526997335 23569943 247 16734653175420150658 469060 322 18129400301071915099 497634 4 18113896078749776327 5104073 3 17894622656892661464 542803 24 18413107286270930662 59755656 215 15482128119275009948 633830 44 18335140839383441950 7495541 125 18338512070751138986 7808743 9 18268711611024562113 9849439 229 17695354672836081849 > 463.23 14.71 2.29 1.73 11.17 1.66 -0.17 2.6 0.88 -3.93 0.48 0.23 -0.01 -2.43 > 950.258 > 267.6 > 2 5 10 $$$$