70335919 -OEChem-04252421003D 68 70 0 1 0 0 0 0 0999 V2000 5.6188 1.2384 -2.1609 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5393 0.7333 -1.6491 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5687 -2.9889 0.1397 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7536 1.9802 -0.5081 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7615 0.0079 -0.3559 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7530 1.0538 0.6725 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0361 -0.3042 -0.1748 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1733 1.6816 0.6089 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4576 0.6004 -0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7012 2.1312 0.6071 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1836 2.8434 0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0263 3.8783 1.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 -0.9621 0.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7729 0.4043 -1.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3423 0.6309 2.0166 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2453 0.4371 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2594 -1.5211 0.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9466 -1.3579 1.5864 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1094 -0.2396 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 -0.6717 -0.2746 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3127 -1.1493 -0.1720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3386 -1.9527 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4730 1.0066 -0.2984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9408 1.2086 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2172 -3.1114 0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1940 0.3676 -0.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8164 0.1776 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6959 1.5886 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4427 2.4295 0.2676 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8202 2.6196 0.3773 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8421 -4.4261 0.2161 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1119 -0.7513 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1667 1.8150 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0398 -5.1584 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0617 -4.2390 0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3390 1.2457 1.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7300 -0.2122 -0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3402 1.0573 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4952 2.8179 1.4351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5145 2.6920 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2066 2.4563 0.5721 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0862 3.3398 -0.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0882 4.4321 1.5181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8421 4.6069 1.5641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0549 3.4087 2.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2402 0.3919 2.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3170 -0.2350 2.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1749 1.4697 2.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4900 -2.2646 1.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -1.6230 1.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 -2.2545 2.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7554 -0.5864 2.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8951 0.0507 -1.8157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2791 -1.6270 -0.0560 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7045 -1.0383 0.0329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 -2.1795 -0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4538 -0.7700 -0.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7762 3.2428 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1943 3.5766 0.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1660 -4.8164 0.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7278 -1.0441 0.0731 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7606 -0.4581 -1.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5604 -1.6428 -1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6606 1.6971 -0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6038 1.1147 0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3922 2.8265 0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1454 -6.2231 0.5457 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1364 -4.3095 0.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 25 1 0 0 0 0 3 35 1 0 0 0 0 4 23 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 10 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 55 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 17 21 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 22 2 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 56 1 0 0 0 0 23 24 1 0 0 0 0 24 27 2 0 0 0 0 24 29 1 0 0 0 0 25 31 2 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 26 32 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 33 1 0 0 0 0 29 30 2 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 34 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 34 67 1 0 0 0 0 35 68 1 0 0 0 0 M END > 70335919 > 1.4 > 1 190 178 32 126 151 104 93 42 80 52 49 202 185 64 167 73 158 181 87 118 66 20 164 9 50 150 142 147 45 34 62 139 170 47 83 180 157 199 59 15 90 97 99 81 172 193 82 22 144 114 188 12 10 159 54 128 31 91 96 129 182 197 176 39 201 28 70 146 204 132 152 145 166 120 148 86 130 29 119 110 156 60 175 16 198 17 53 94 13 183 24 173 194 63 115 177 98 68 163 192 196 141 195 57 56 135 136 162 84 8 100 127 44 88 109 138 113 189 179 41 154 143 160 137 111 27 61 122 89 19 191 124 121 65 117 102 103 187 7 21 55 67 125 112 168 14 26 77 72 33 30 36 106 108 79 18 25 46 161 186 43 11 133 58 78 149 23 134 101 123 40 153 155 4 107 85 200 174 5 92 75 74 37 131 38 76 184 51 95 2 35 71 140 105 116 69 171 165 169 203 6 48 3 > 43 1 -0.57 10 0.3 13 -0.03 14 0.62 15 0.3 16 0.62 17 -0.15 18 0.14 19 -0.14 2 -0.57 20 0.12 21 -0.15 22 -0.11 23 0.54 24 0.09 25 0.09 26 -0.14 27 -0.15 28 -0.14 29 -0.15 3 -0.28 30 -0.15 31 -0.15 32 0.14 33 0.14 34 -0.15 35 -0.01 4 -0.57 49 0.15 5 -0.47 53 0.15 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 67 0.15 68 0.15 7 -0.54 9 0.3 > 11 > 9 1 1 acceptor 1 12 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 3 25 31 34 35 rings 6 24 26 27 28 29 30 rings 6 5 13 14 17 19 21 rings > 35 > 0 > 1 > 1 > 0 > 0 > 1 > 15 > 04313DAF00000001 > 99.057 > 45.675 > 10050765 1 18267020746897898096 10299344 5 18261395511744210868 11007060 377 18340769333842209985 11062273 19 17616240395864156255 11135926 11 18337102364554854045 11796584 16 18411146848860193390 11991303 11 18040995172384454911 13383665 225 17901395807117625140 13540713 4 18057607779573064632 13692114 37 18271794753382365863 13835254 42 17834393797519239611 14068700 686 17549255282593325800 14790565 3 18338794525228143955 14840074 17 17748823004017683551 14866123 147 18409448119911205131 15183329 4 18343023259211610233 15357212 105 18120105119391074684 15849732 13 17458631103010818021 15927050 60 18411978066423823455 16090146 7 18270411498818629362 18681886 176 18260545645739614549 19301676 85 18126863603230663846 19301679 30 17904200686775793058 19958102 18 18336251431899864671 21781051 124 18187656811903857403 22311459 1 18411417268211087160 23516275 137 17972055655425141290 23522609 53 18192176843971802372 23559900 14 18341607183357155616 23576562 1 18189067545715957236 244849 19 17558538351617571802 24893992 56 18344144792407759241 249057 3 18410011027183303060 3004659 81 18272932713488803688 3383291 50 18412820291908414651 4058900 60 18266465309037586473 4073 2 18267017452779658768 44062 13 18339927112357336054 5265222 85 18410294739431721651 563151 40 18041001760305254619 59755656 520 18408318891773232983 6371380 46 18413386527606184440 6679774 75 18114728344301232666 9658208 31 18339920519139223993 > 681.86 19.98 5.11 1.27 3.15 6.38 0.01 -8.11 -3.54 3.48 1.76 -1.86 -0.45 0.16 > 1442.691 > 378.4 > 2 5 10 $$$$