52387288 -OEChem-05052420033D 46 48 0 1 0 0 0 0 0999 V2000 1.7069 -3.7433 -0.7929 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5946 2.1165 -1.3922 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 0.6442 0.1267 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3851 1.4040 -0.0683 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9867 2.2741 0.7596 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1527 1.7464 1.1163 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9291 0.8702 -0.2852 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3346 2.3371 -0.0916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3706 -0.3158 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4668 1.3013 -0.4749 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0847 0.9587 0.0662 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1103 0.4450 -1.7386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0317 1.7226 -0.6492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2429 -1.7218 0.6992 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1696 2.8075 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1450 0.2883 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6729 -2.8718 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6985 -2.0525 -0.5223 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2747 0.5297 0.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9595 -0.8677 -1.0264 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4405 -4.0375 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -0.4255 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 -1.8125 -0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1404 -1.5973 -0.2149 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5944 0.2458 0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3896 2.4507 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7738 3.0078 -0.7507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4877 -0.0837 1.8103 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -0.2327 1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1065 -0.1126 -0.0085 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0493 1.2400 1.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5371 1.0581 -2.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1642 0.5281 -2.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8138 -0.5975 -1.8891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9100 2.8082 -0.5622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0947 1.4614 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 2.8195 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5567 3.8260 1.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7228 2.1624 2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1298 -2.8507 2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -1.4083 -1.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0679 -1.0339 -1.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6664 -5.0478 1.0368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1968 -0.2672 1.1274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8949 -2.7323 -1.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9233 -2.3515 -0.2010 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 21 1 0 0 0 0 2 10 2 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 13 1 0 0 0 0 4 16 1 0 0 0 0 5 6 2 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 14 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 18 2 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 2 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 52387288 > 1.2 > 1 19 124 101 133 20 136 132 47 142 152 163 92 118 14 45 160 125 96 16 111 189 57 100 93 176 91 108 13 138 6 105 145 121 63 192 173 185 114 25 178 15 166 55 164 89 10 144 169 103 106 9 110 8 11 29 182 135 190 146 119 157 62 107 186 165 82 156 77 87 167 39 88 175 65 171 170 23 193 32 150 44 98 122 75 70 64 30 80 149 83 180 53 24 66 61 58 41 126 94 81 115 109 28 71 154 95 78 56 113 40 129 46 67 188 143 59 73 120 151 76 123 52 117 4 174 177 191 38 72 17 140 69 36 74 12 7 139 18 184 97 159 37 35 21 34 158 90 79 168 112 84 48 172 130 141 127 183 68 148 99 128 85 2 49 134 50 116 33 181 153 27 22 147 179 31 3 155 43 131 161 137 51 54 42 187 86 162 26 102 5 60 104 > 28 1 -0.08 10 0.57 11 0.06 13 0.26 14 -0.18 16 -0.15 17 -0.15 18 -0.11 19 0.23 2 -0.57 20 -0.15 21 -0.11 22 -0.15 23 -0.15 24 -0.15 3 -0.66 4 0.31 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.42 6 -0.23 7 0.3 9 0.48 > 8 > 5 1 15 hydrophobe 1 2 acceptor 5 1 14 17 18 21 rings 5 4 5 6 16 19 rings 6 16 19 20 22 23 24 rings > 24 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031F5DD800000001 > 43.4881 > 25.476 > 10074138 170 17546696693687304224 10616163 171 18339645641617512039 11118852 30 18411132558723342406 11578080 2 17460027388172788588 12107183 9 17835808495701574929 12553582 1 18340198683133817221 12596602 18 17631744884320760267 12633257 1 18053383202279781295 13533116 47 18341326700739033633 13583140 156 18129924724736836397 13726171 33 16845028864975118313 14787075 74 17914609703400122136 14863182 85 18259990405014469964 15250474 111 18341606002198938055 15537594 2 18411710889381860011 17349148 13 17821725074119818448 17492 89 18338235969058668499 1813 80 17386017135210653805 20028762 73 18341046402509924966 20567600 347 18333734649968806610 20681651 13 18272933800183822409 20739085 24 18259979375633399292 21054139 6 18337952406384285158 21315764 371 18270123551004319528 21421861 104 18339933597330191563 21673915 165 18340206387941064917 21796203 349 17688907170677855962 22393880 68 18341618096441611692 23559900 14 18196927765026625995 239999 70 18130795572605979844 5104073 3 18338522937377101105 57091435 65 18410854326584382870 59755656 520 18266450100759013596 6287921 2 18341046320230488207 6442390 28 18268988851268487648 6823239 73 17773328828646249206 7097593 13 18340487755765327541 > 471.96 11.07 4.37 1.32 10.58 3.73 -0.05 -2.2 0.82 -4.67 0.66 -0.86 0.05 -1.22 > 982.322 > 271 > 2 5 10 $$$$