69920190 -OEChem-04192417213D 54 57 0 1 0 0 0 0 0999 V2000 -7.5252 3.3883 0.2620 Br 0 0 0 0 0 0 0 0 0 0 0 0 -5.1305 -1.0162 -1.1648 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2637 -0.3101 -0.0283 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9483 -3.0717 -0.1531 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1115 2.9216 -1.4290 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4715 0.2456 0.0476 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9412 -1.6625 -0.0281 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0702 -3.8452 -0.1408 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 1.5920 0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8654 1.0127 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9035 2.4932 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5988 0.4811 1.1056 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7767 2.1166 -0.4021 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8922 3.5383 -0.9016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2165 -0.4054 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0146 -0.8729 -0.0401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8615 -2.2534 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8897 -0.0445 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4013 -0.5668 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5431 -1.9626 -0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5831 -2.8023 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8480 -2.4471 -0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6831 -0.3463 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8241 0.5301 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7011 -4.4754 -0.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0229 0.1577 -0.5254 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7286 1.7545 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1261 1.0098 -0.4721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8318 2.6066 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0306 2.2342 0.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7868 2.2122 1.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6709 0.2909 -0.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4096 0.4794 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0278 2.9988 0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5467 1.8987 -1.2358 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7138 0.9612 1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1153 2.7604 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6721 1.6605 -0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4161 4.1162 -1.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1446 4.2471 -0.1033 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7472 3.6524 -1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9931 -1.0614 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4551 -1.0729 2.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6343 0.1823 2.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0148 1.0367 0.0382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4274 -3.8730 -0.1537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6767 -4.9716 -0.2535 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1715 -4.7516 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 -4.8381 0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4570 -4.4042 -0.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 -4.1344 -0.1109 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8123 2.0697 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0527 0.7043 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7417 3.5562 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 26 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 17 1 0 0 0 0 4 25 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 5 41 1 0 0 0 0 6 19 1 0 0 0 0 6 23 2 0 0 0 0 7 22 2 0 0 0 0 7 23 1 0 0 0 0 8 22 1 0 0 0 0 8 50 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 21 1 0 0 0 0 18 19 2 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 46 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 M END > 69920190 > 0.8 > 2 146 36 66 154 115 13 121 109 142 122 153 97 135 39 41 112 95 149 43 132 87 116 143 103 141 46 23 91 74 138 32 120 29 58 105 69 133 81 67 102 28 35 147 78 134 137 68 114 60 79 76 83 152 118 57 96 117 31 92 93 119 21 106 110 48 126 84 82 104 99 1 44 86 33 51 85 56 129 125 144 20 19 45 130 98 59 9 17 113 26 22 53 150 10 16 30 52 75 18 14 24 49 123 100 80 139 55 151 3 131 34 6 61 12 65 88 40 64 124 140 4 71 27 7 73 37 128 8 50 89 63 15 62 25 136 72 38 70 107 127 11 90 145 111 47 101 5 42 77 108 94 148 54 > 32 1 -0.11 12 0.28 13 0.27 14 0.27 16 0.08 17 0.08 18 -0.15 19 0.31 2 -0.19 21 -0.15 22 0.41 23 0.62 25 0.28 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.11 4 -0.36 41 0.36 45 0.15 46 0.15 5 -0.9 50 0.4 51 0.4 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 8 -0.9 > 6.2 > 12 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 8 donor 3 6 7 23 cation 3 7 8 22 cation 6 16 17 18 19 20 21 rings 6 24 26 27 28 29 30 rings 6 5 9 10 11 13 14 rings 6 6 7 19 20 22 23 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042AE5BE00000002 > 99.1577 > 61.072 > 10 15 18260271837495461353 10050765 1 18410857659389846591 10411042 1 17475233501153355414 10483366 6 18339095792094812430 10595046 47 18343295951813208727 10906281 52 18187369852190501698 11273773 38 18410014338382191912 1200032 147 18260557714439155904 12107183 9 18335126563313044746 12390115 104 18269849746902204274 12422481 6 17240478130583867924 12596602 18 17676485064490091769 12788726 201 17903911506923074594 12925494 130 18411979191293285425 13248334 5 18122063104797570222 13540713 4 18337974327819249419 13540713 5 18339343232759775590 13782708 43 12319740262655440629 13944108 23 18338800005549190256 14117953 113 18411137996616637204 14294032 229 18200599219626395819 14347329 18 18341328993840334456 14790565 3 18266180715640324996 14840074 17 17821729485278143820 14849402 71 18265053527117005026 14931854 50 17846501408989572929 15198563 99 17696466665206076519 15238133 3 18341883122342432016 15297060 5 18270694168149773064 15705408 1 16693579668955941951 15840311 113 18266181618206248573 17980427 23 17604429742426683230 18608769 82 18340209721537819955 19053607 189 18340476803266855713 19611394 137 17825119340008697067 20715895 44 18411698764241024576 21033648 144 18261387815895806071 21033648 29 17241044281010286053 21033650 10 14620524372510937627 21133410 127 18113621149346417524 21298829 104 18410857642500069421 21315764 268 18119528731080414117 23559900 14 18130217143189932202 245318 6 17968955221597529796 2748736 6 18410846651652001837 2838139 119 18201151156697841508 3411729 13 18408884001815784994 3918712 181 18271799125216449136 397830 11 18114478790391091369 4058900 60 18334298695165418442 4073 2 18334580127361293691 5104073 3 18335139731587991235 54583773 228 18412538805423655405 57724786 102 18335415725442243226 59682541 52 16773804649780713228 6058803 2 17827907745010996106 613672 6 11170450471104484130 6327066 14 18410011031441574669 7288768 16 18113899390053835323 7808743 9 18410572933106172360 86090 222 14852721376636861672 9849439 229 18408047303521028623 9981440 41 18337392758981705123 > 584.39 17.96 5.13 1.02 10.59 2.28 0.29 -22.88 -0.96 -3.04 -1 -1 -0.37 -2.24 > 1258.718 > 329.5 > 2 5 10 $$$$