133840 -OEChem-04252422533D 59 58 0 1 0 0 0 0 0999 V2000 5.9990 1.9624 -0.0349 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6974 -3.0791 -0.5370 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1000 -3.8946 -0.9938 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1209 1.2683 -1.7345 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1606 1.9665 -1.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7010 2.7015 0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2513 2.3915 0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6823 1.5388 0.3111 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3047 3.5791 0.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6750 -2.0948 -0.7208 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3428 -2.6994 -0.2416 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1361 3.2861 0.7089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3235 0.3194 -0.4905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0675 -0.8749 0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1453 -1.7616 -0.4638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0527 4.4636 0.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0528 -2.1928 0.3381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7442 -1.4677 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9397 -1.8932 2.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4936 -0.7509 0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9041 -0.8447 -0.5998 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1484 -1.0642 1.7104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2855 -1.5735 1.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8353 -0.3597 -1.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4158 1.0740 -1.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7325 3.0174 -0.9518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0580 3.5686 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8780 1.5481 -0.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2236 2.0862 1.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 1.3016 1.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6772 4.4412 0.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3232 3.8649 -0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6242 -1.8899 -1.7969 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4250 -3.0008 0.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5056 2.4027 0.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1704 3.0551 1.7797 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2634 0.4338 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1344 -0.9861 1.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 -0.7363 -0.1800 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8608 -1.7483 -1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0654 4.6943 -0.6541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0768 4.2318 0.7248 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7280 5.3578 0.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3988 -3.2072 0.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6041 1.2208 0.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5268 -2.7117 -0.8882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0691 -3.6555 -1.9360 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 -0.4511 1.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7074 -1.7747 3.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -2.9594 1.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3283 -1.1106 1.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3421 0.2980 1.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1607 -1.8833 -0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8183 -0.2548 -0.7409 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0802 0.0051 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3582 -2.6433 1.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9501 -1.0014 -1.5005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2103 -0.4535 -2.6057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8484 2.2045 -1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 45 1 0 0 0 0 2 10 1 0 0 0 0 2 46 1 0 0 0 0 3 11 1 0 0 0 0 3 47 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 15 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 14 2 3 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 18 2 3 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 22 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 21 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 24 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 23 2 3 0 0 0 22 55 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 133840 > 1.4 > 1 115 73 57 39 66 3 80 155 4 36 8 104 23 106 159 134 101 136 158 42 78 89 35 147 109 143 133 119 102 160 132 59 76 74 169 108 140 142 88 87 79 144 85 83 25 171 151 34 14 91 33 153 46 110 32 30 2 56 12 100 15 162 70 62 26 111 10 86 146 150 172 54 149 167 81 141 98 37 95 152 44 19 96 5 60 128 113 75 120 49 55 48 114 138 129 29 18 166 27 117 41 99 127 9 43 103 28 50 137 116 139 145 77 38 21 51 52 20 112 45 157 164 13 63 84 68 121 124 47 154 122 165 31 97 22 168 170 90 65 93 17 105 163 107 126 156 64 125 148 71 131 24 94 135 11 123 72 67 16 53 69 7 58 161 61 118 92 82 6 40 130 > 29 1 -0.68 10 0.42 11 0.28 13 -0.29 14 -0.29 15 0.14 17 -0.29 18 -0.29 19 0.28 2 -0.68 20 0.14 22 -0.29 23 -0.29 24 0.06 25 0.66 3 -0.68 37 0.15 38 0.15 4 -0.65 44 0.15 45 0.4 46 0.4 47 0.4 48 0.15 5 -0.57 55 0.15 56 0.15 59 0.5 8 0.42 > 15 > 12 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 20 21 23 24 hydrophobe 4 6 7 9 12 hydrophobe > 25 > 0 > 0 > 0 > 3 > 0 > 1 > 1 > 00020AD000000001 > 16.3398 > 60.964 > 12100795 323 17542784656727128125 12769317 202 18340204189039492666 13165053 68 18055072319351644991 13402501 40 18261108625377673981 14251757 17 18261109668975508561 15003188 8 18127406981080413768 20554085 129 16805591595760047571 21388113 180 18334856168581499038 21585483 110 18194124238193946648 328310 1195 18409726266139957507 3298306 158 18264204875743420129 3459 39 16371270183066960183 354706 132 17679028101572249236 373842 8 18336537236572809930 437795 96 18263645241489057227 508706 21 17821728334590261685 56638632 10 17983016940108158129 581034 39 16533703565136897477 > 485.14 13.77 5.49 1.51 6.18 3.27 -0.11 -0.16 3.15 -4.74 -0.16 2.34 -0.44 2.79 > 918.99 > 297.6 > 2 5 10 $$$$