70530751 -OEChem-03282422213D 39 40 0 0 0 0 0 0 0999 V2000 -3.4595 -4.4084 0.5318 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.7545 1.5098 -0.5871 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2316 -1.9270 0.1393 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -0.1524 -0.0460 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8147 2.0666 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1146 1.3943 -0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3737 1.4649 -0.4195 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5947 2.0966 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7820 3.3004 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6273 3.3304 0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4388 3.9322 0.8809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 2.1564 -1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3266 0.1753 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 0.1582 -0.3319 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5815 -0.3598 0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4109 -0.6853 -1.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5745 -0.6098 0.1063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 -1.7209 1.1773 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5736 -2.0465 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2406 -2.5644 0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3143 -2.8493 -0.0236 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7724 -4.2614 0.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3372 0.5174 -0.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6976 3.7824 0.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5754 3.8270 0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4645 4.8922 1.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5640 2.7490 -1.8712 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7655 1.4956 -1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6877 2.8379 -0.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5504 -0.3112 0.8630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 0.2780 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6717 -0.2871 -2.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4843 -2.1078 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9609 -2.6900 -1.8544 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7966 -2.6784 -0.9925 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -2.6989 0.7783 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2710 -4.4415 0.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0259 -4.4213 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5752 -4.9940 -0.0850 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 17 1 0 0 0 0 3 21 1 0 0 0 0 4 17 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 12 1 0 0 0 0 6 13 2 3 0 0 0 7 8 1 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 9 11 2 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 31 1 0 0 0 0 16 19 2 0 0 0 0 16 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 70530751 > 0.8 > 1 34 12 98 35 104 148 40 19 125 75 141 7 28 131 69 46 61 43 149 138 122 13 127 134 145 14 97 45 112 120 146 113 77 11 27 25 52 37 92 128 109 42 130 36 88 147 5 115 79 86 101 4 96 117 93 135 53 38 106 26 94 62 57 133 137 70 87 67 132 118 74 8 110 47 84 39 139 95 89 30 10 55 72 65 105 99 114 20 51 108 64 91 71 81 78 129 22 49 136 60 24 76 80 142 140 143 90 29 18 23 124 17 50 56 83 31 6 73 123 16 116 68 66 48 2 44 21 144 33 3 85 100 126 32 9 102 121 119 59 82 41 58 103 54 111 107 63 15 > 30 1 -0.11 10 -0.15 11 -0.15 12 0.14 13 -0.14 14 0.08 15 -0.15 16 -0.15 17 0.71 18 -0.15 19 -0.15 2 -0.17 20 0.11 21 0.28 23 0.15 24 0.15 25 0.15 26 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 4 -0.57 5 0.03 6 -0.17 7 -0.15 8 0.08 9 -0.15 > 6 > 6 1 1 hydrophobe 1 12 hydrophobe 1 2 acceptor 1 4 acceptor 6 14 15 16 18 19 20 rings 6 5 7 8 9 10 11 rings > 22 > 0 > 0 > 0 > 1 > 0 > 1 > 1 > 043436BF00000001 > 69.2092 > 30.447 > 10616163 171 18341052904757672958 10764073 3 17681871452244153945 10928967 22 18198354046193017910 11036077 51 17765715719804070929 114674 6 17616533299363316979 12107183 9 18269856332057987915 12506688 2 18339361971464159052 12553582 1 18340496680317062913 12969540 37 18265044919886226436 13122387 1 16247435142846029806 1361 2 17113537576412454611 13631057 29 18412266142922789524 14659021 117 18193542394790017506 14844126 61 18193835934034262314 14863182 85 17326617406451990053 14866123 147 18125159330162905513 14916288 52 18410294692055452882 15110567 62 17761216917881880187 15352361 1 18410851070824871486 15635459 17 17685772823935434019 16719943 64 17617659852174357818 17859628 97 17473545750524092217 19930381 70 18121217846859697139 20775438 99 17692484144449495607 20775530 9 18410856568372720882 21285901 2 16957575077917431735 21315759 227 18188479293814918814 23559900 14 18264476459358291709 23728640 28 17980483360580591889 3421961 26 17979638162819817753 3737641 26 18194141791503264970 445580 102 18337112392270008782 463206 1 18192997238369378842 5309563 4 18196094558498713511 6433294 58 18194119852831786350 7808743 9 12142130136983663555 9709674 26 18338796702639406340 9795274 37 18262512705746965898 > 441.08 8.75 6.4 1.03 1.33 3.13 0.08 10.43 0.89 2.13 -1.37 -0.68 -0.13 0.21 > 917.437 > 256.9 > 2 5 10 $$$$