20839325 -OEChem-04252413403D 55 54 0 1 0 0 0 0 0999 V2000 0.3097 4.9554 0.0489 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9672 -0.4827 0.5372 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9724 -1.6363 -1.1503 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9121 2.7096 0.7501 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0020 2.5329 -0.3169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 3.6520 0.2963 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1217 1.5743 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2817 3.7805 1.3693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 1.3511 -0.9703 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4433 0.1464 -1.4822 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 -0.5681 -0.6871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1277 0.0530 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 -1.1831 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6213 -0.1905 0.2343 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9877 -0.3448 -1.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5742 -1.9254 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3334 -2.3031 0.2569 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1875 -1.3954 -0.9289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5172 -3.1066 0.7879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9820 -2.7843 0.8242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4658 -1.8142 1.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7370 -2.1722 1.6667 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9002 -0.8487 -0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4902 1.7301 1.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3826 3.1106 1.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4390 3.5089 -0.5624 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5365 2.1560 -1.2368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6541 3.2809 -0.6336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6766 0.6399 0.4599 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6401 2.0028 0.9749 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0828 4.4480 1.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7211 2.8086 1.6128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8706 4.2190 2.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6770 2.2229 -1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2186 0.1097 -2.2458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3650 -1.6613 -0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7010 -0.2606 -1.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9182 -0.1788 0.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2159 1.1457 -0.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4241 5.5094 -0.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7882 -1.0420 -0.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8595 -1.8067 -2.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7661 0.8950 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4084 -0.5162 1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8207 0.2519 -2.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6487 -1.7805 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0467 -3.3198 -0.0362 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3800 -2.4053 0.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6084 -1.6117 -1.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1600 -3.1333 -0.2456 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 -4.1266 1.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5881 -3.2797 1.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0219 -1.1343 2.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2150 -1.7899 2.5660 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7929 -0.9209 0.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 40 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 4 25 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 35 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 15 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 16 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 18 2 0 0 0 0 15 45 1 0 0 0 0 16 20 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 2 0 0 0 0 21 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 20839325 > 1.6 > 1 33 56 69 100 86 72 3 44 41 76 26 59 31 2 96 81 85 12 74 27 66 30 63 49 43 83 61 95 34 68 52 29 70 51 28 87 93 14 50 62 75 82 19 58 36 22 24 17 99 92 6 42 77 20 25 65 15 84 35 37 67 16 4 9 71 45 47 79 90 55 78 32 18 98 13 89 57 10 23 97 80 40 60 73 8 48 64 11 88 54 39 38 94 7 91 53 5 46 21 101 > 29 1 -0.68 10 -0.29 12 0.14 13 0.28 14 0.06 15 -0.29 16 -0.29 17 0.28 18 -0.29 19 0.28 2 -0.65 20 -0.29 21 -0.29 22 -0.29 23 0.66 3 -0.57 34 0.15 35 0.15 40 0.4 45 0.15 46 0.15 49 0.15 52 0.15 53 0.15 54 0.15 55 0.5 6 0.28 7 0.14 9 -0.29 > 14 > 7 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 11 12 14 15 hydrophobe 4 4 5 7 9 hydrophobe > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 013DFB9D00000001 > 18.6342 > 35.578 > 10675989 125 18263932197081946900 11646440 116 18409158910114476418 12788726 201 18341907242725752556 13899415 154 18409738352410069535 14464042 87 18338518543572763562 14681490 219 18410857663536445380 14787075 74 18186522077265656347 14931854 50 18335150773842920606 19026451 147 18336260167995726586 21041028 32 18339633426223717292 21344244 78 18044349674971027442 345986 75 18343298132928796232 552612 73 17823125745329413957 > 455.72 11.8 5.31 1.38 18.98 6.85 -0.1 -7.77 2.82 -2.57 -2.1 -0.6 -0.31 -1.93 > 863.168 > 279.1 > 2 5 10 $$$$