70584510 -OEChem-04192405383D 56 58 0 1 0 0 0 0 0999 V2000 4.0142 2.1707 1.3449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3769 0.5958 -0.4940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8694 -1.6668 0.3249 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0628 -0.3991 0.6681 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0420 -2.2463 -0.8793 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -2.8205 -2.0897 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 -0.5538 0.8565 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8442 -1.1010 1.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6386 -2.1869 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1759 0.3432 -0.2839 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5701 -2.7715 -0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7067 -3.3012 0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4640 1.7544 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -1.4278 0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9847 2.6384 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 4.0653 -0.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3549 -0.1631 0.3809 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -1.9823 -1.1435 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7309 4.9560 -1.5704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0557 -0.9514 -0.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0424 0.8785 0.9992 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4065 -0.6953 -0.8388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3858 1.1396 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0689 0.3520 -0.2062 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9613 3.4471 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3524 -0.0742 0.3032 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0803 0.0469 1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5188 -0.2965 2.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4314 -1.5301 2.6234 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1787 -1.7736 0.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3946 -2.5963 1.6634 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -0.0755 -0.7721 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4082 0.4129 -1.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9008 -3.6179 -0.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9583 -2.4303 -1.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2850 -3.7997 1.4112 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2742 -4.0580 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5486 2.1941 0.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2062 1.7327 1.0202 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2530 2.6562 -1.7369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9108 2.2124 -1.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 4.0573 0.3619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3261 4.4903 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 5.9710 -1.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6660 4.5761 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9876 5.0122 -2.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5235 1.5054 1.7229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9669 -1.2988 -1.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6535 -2.4082 -2.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4080 -3.5696 -2.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5110 4.1607 1.3304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9249 3.7875 0.6201 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4314 3.4066 -0.2770 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3442 0.2275 -0.0443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2575 -1.1591 0.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2494 0.2078 1.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 25 1 0 0 0 0 2 24 1 0 0 0 0 2 26 1 0 0 0 0 3 7 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 14 2 0 0 0 0 4 17 1 0 0 0 0 5 14 1 0 0 0 0 5 18 2 0 0 0 0 6 18 1 0 0 0 0 6 49 1 0 0 0 0 6 50 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 12 1 0 0 0 0 9 30 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 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 20 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 22 24 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 M END > 70584510 > 0.8 > 1 25 132 32 108 48 114 40 60 158 31 78 67 138 70 142 22 45 51 57 150 105 53 74 20 131 128 41 44 73 102 151 109 76 46 11 156 64 14 130 65 94 127 30 26 75 96 101 52 42 149 29 125 95 84 123 110 126 72 112 55 160 23 17 118 100 83 172 117 80 69 61 85 115 81 3 174 124 62 136 16 58 139 50 15 171 137 104 140 56 103 5 120 97 143 43 167 122 37 153 6 146 147 166 49 121 13 144 98 89 116 161 88 39 35 173 129 91 99 12 10 106 119 134 111 66 107 7 38 90 4 155 77 86 18 159 82 157 79 133 47 2 27 36 141 28 148 113 9 24 87 8 154 135 163 162 34 165 21 63 152 71 92 19 170 54 169 59 145 164 33 168 68 93 > 21 1 -0.36 11 0.37 14 0.72 17 0.31 18 0.41 2 -0.36 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.28 26 0.28 3 -0.84 4 -0.62 47 0.15 48 0.15 49 0.4 5 -0.62 50 0.4 6 -0.9 7 0.37 > 8.2 > 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 6 donor 4 10 13 15 16 hydrophobe 4 3 4 5 14 cation 6 17 20 21 22 23 24 rings 6 3 7 8 9 11 12 rings 6 4 5 14 17 18 20 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 043508BE00000001 > 94.8176 > 45.706 > 10670039 82 18122640597979371500 10675989 125 17329425048022328405 11135609 149 16843624669078883684 11578080 2 18189909616682147094 11595378 159 18041270067006609507 12107183 9 17826501176806049426 12403259 415 18130509742474174912 12596602 18 16589155007325952554 13944108 23 16893703940158411093 13965767 371 17460591412305921797 15196674 1 17773042066786251794 15961568 22 17975980091481456885 16988056 13 16170577098838059325 17844677 252 18335986475467854312 17980427 26 17759220922515722247 20645477 56 18412272718359366875 21033648 144 18057039323112646190 21033648 29 18272642485141540168 21033650 10 17970659374742299342 21049683 118 17388256733339126289 21279426 13 18199761250063648374 21315764 268 18199186359583971504 21709351 56 18131072666758025638 21857420 4 15307289986512115045 21859007 373 18341878698447333312 22182313 1 18271821098141742007 23557571 272 18261401087002118695 23559900 14 18130232545512250766 2838139 119 18338786845241530589 350125 39 18057615445978606362 508706 21 18411975884315945789 5104073 3 17986680483351672394 5895379 119 18114198413997671653 633830 44 16845032193901091426 7399639 24 18269839877278653371 7808743 9 18188210901345521581 > 503.41 12.36 5.23 1.37 6.79 5.5 -0.18 8.15 0.71 -8.94 -1.67 -0.17 -0.11 4.38 > 1052.944 > 284.8 > 2 5 10 $$$$