59959376 -OEChem-03292401293D 65 68 0 1 0 0 0 0 0999 V2000 2.3528 0.0201 1.5403 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.0403 -2.5632 -2.7969 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 3.8962 0.3312 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 3.7905 -2.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7627 4.4498 -0.7858 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4757 -1.0284 1.8314 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5589 -0.3050 0.4869 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3300 -4.2633 1.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -3.9441 -1.0318 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.0532 0.2304 1.0307 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8888 -0.8191 -0.6006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5523 2.0716 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3934 1.0402 0.7246 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3794 -0.0006 1.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1760 -0.7502 0.9554 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5034 -0.7828 -1.6254 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2644 -1.4650 -3.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1008 0.7527 0.4641 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0699 1.4744 1.1657 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4507 2.7507 0.4459 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7560 2.3122 -0.5266 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 0.0579 0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7455 1.3863 -0.5005 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 3.6391 -1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0320 1.5406 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9517 -0.1680 1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3247 -0.3934 0.5320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9803 0.6078 -1.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8138 -0.6331 -0.4032 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4485 -1.0767 -0.7835 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 -1.6721 -1.0938 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6564 0.1552 1.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5523 -2.0175 -1.2459 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9897 -1.9779 1.5834 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7360 0.3700 1.7174 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1008 -2.9859 -0.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4899 -3.0789 1.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6314 -0.5766 2.5987 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5194 1.6663 1.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -1.5073 -2.7164 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9009 -0.2026 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8120 0.1291 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0115 1.5621 2.2571 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3414 -0.7812 -0.3718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3297 0.0317 1.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9433 1.6397 0.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2383 2.4524 -1.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9397 0.7825 -1.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 4.6636 -2.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0201 -1.6058 -2.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6621 -2.4061 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2898 -1.9931 2.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1002 1.2601 1.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8581 0.1271 2.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7262 0.6292 1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7647 -0.3077 3.2123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5925 -1.6620 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5280 -0.3552 3.1881 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6438 1.9511 2.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4153 2.1539 0.4456 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3980 2.0955 1.9162 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0754 -0.8551 -3.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1408 -2.0417 -4.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9533 -4.9059 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8400 -0.0113 0.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 33 1 0 0 0 0 2 40 1 0 0 0 0 3 20 2 0 0 0 0 4 24 1 0 0 0 0 4 49 1 0 0 0 0 5 24 2 0 0 0 0 6 26 2 0 0 0 0 7 14 1 0 0 0 0 7 32 1 0 0 0 0 8 37 1 0 0 0 0 8 64 1 0 0 0 0 9 36 2 0 0 0 0 10 41 1 0 0 0 0 10 65 1 0 0 0 0 11 41 2 0 0 0 0 12 18 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 19 1 0 0 0 0 13 26 1 0 0 0 0 13 46 1 0 0 0 0 14 27 2 0 0 0 0 15 29 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 30 1 0 0 0 0 16 40 2 0 0 0 0 17 40 1 0 0 0 0 17 62 1 0 0 0 0 17 63 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 43 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 25 28 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 27 30 1 0 0 0 0 28 29 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 30 33 2 0 0 0 0 31 36 1 0 0 0 0 31 50 1 0 0 0 0 32 38 1 0 0 0 0 32 39 1 0 0 0 0 32 41 1 0 0 0 0 33 51 1 0 0 0 0 34 37 2 0 0 0 0 34 52 1 0 0 0 0 35 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 36 37 1 0 0 0 0 38 56 1 0 0 0 0 38 57 1 0 0 0 0 38 58 1 0 0 0 0 39 59 1 0 0 0 0 39 60 1 0 0 0 0 39 61 1 0 0 0 0 M END > 59959376 > 1.2 > 136 169 82 40 114 186 160 159 100 109 161 179 140 32 139 154 158 172 121 153 180 164 148 34 58 185 170 112 147 28 157 150 177 119 111 137 56 181 14 102 156 131 163 66 143 173 95 166 35 178 23 99 141 26 175 105 145 144 103 37 184 116 135 152 55 79 171 174 165 72 33 18 146 167 155 183 108 29 38 162 115 138 21 182 127 104 7 12 168 70 49 118 93 80 176 22 90 50 132 107 24 36 110 59 48 19 117 67 84 74 75 42 4 16 106 31 83 97 13 123 124 149 45 126 87 91 57 73 53 101 89 94 65 2 15 69 20 120 125 47 77 25 86 27 44 128 151 9 64 92 122 10 60 52 54 81 8 63 142 130 98 11 76 41 51 133 96 46 129 3 85 113 61 6 17 30 134 68 39 62 78 71 43 1 88 5 > 50 1 -0.45 10 -0.65 11 -0.57 12 -0.39 13 -0.65 14 -0.51 15 -0.57 16 -0.57 17 -0.88 18 0.44 19 0.28 2 -0.08 20 0.58 21 0.12 22 0.37 23 -0.14 24 0.71 25 -0.15 26 0.63 27 0.54 28 -0.15 29 0.1 3 -0.57 30 0.14 31 -0.14 32 0.34 33 -0.11 34 -0.05 35 0.37 36 0.54 37 0.09 4 -0.65 40 0.46 41 0.66 46 0.37 47 0.15 48 0.15 49 0.5 5 -0.57 50 0.15 51 0.15 52 0.15 6 -0.57 62 0.4 63 0.4 64 0.45 65 0.5 7 -0.22 8 -0.53 9 -0.57 > 10.6 > 20 1 10 acceptor 1 11 acceptor 1 13 donor 1 14 acceptor 1 15 cation 1 17 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 3 10 11 41 anion 3 16 17 40 cation 3 32 38 39 hydrophobe 3 4 5 24 anion 4 12 18 19 20 rings 5 2 16 30 33 40 rings 6 1 12 18 21 22 23 rings 6 15 29 31 34 36 37 rings > 41 > 0 > 2 > 2 > 0 > 0 > 1 > 28 > 0392E85000000088 > 165.2851 > 101.877 > 10622 236 18338228255307428050 11135926 11 18191023615693814364 11331351 85 18342453720968664041 11607047 191 17771621541658039416 12107183 9 18131072645351845173 12144603 126 18273218629535278520 12373685 5 17203035408940768857 13782708 43 17313393374062219859 14340393 48 17704349962451641311 14394314 77 17989202659492283752 15021287 119 18411419514684984217 15119646 104 18343301457281085842 15160629 57 18342461409518507039 15183329 4 18201447990746537089 15250474 111 18129375054969598198 15276724 80 18334582347643601453 15320294 125 18059853944025544183 15328829 1 18131637772780073435 15336146 87 13406787865758981503 16628084 112 18335988558389745129 19301679 30 18337675196447223672 21133410 58 18260829310427291570 21458453 9 12751228238036057892 24771293 8 18200301243627875696 354706 109 15985098600409026350 3882209 13 16884097640753734034 4173938 306 15984821476962114169 46194498 28 16588316037362976468 4625314 4 10015591575607395289 5080951 261 16558448830797943989 5081480 168 17675922118436024733 5085150 59 16558752326061120447 513202 73 18334012757854882805 57816373 69 17488473975294153238 613672 6 18333731321690860618 6523845 18 16877937261421952747 9831232 110 18113344127886184755 > 768.75 22.72 4.48 2.53 27.43 1.1 1.28 -9.44 -5.65 -8.11 1.78 2.92 -1.31 -5.19 > 1637.38 > 430.7 > 2 5 10 $$$$