20846137 -OEChem-04262407213D 53 53 0 1 0 0 0 0 0999 V2000 4.2815 -0.2554 2.5681 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3386 3.8905 0.0835 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0517 -0.9146 0.2142 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.5747 -0.7890 1.9513 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5694 -0.9790 1.5563 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3768 0.2429 1.2275 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1193 -2.3293 1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9029 -2.7902 -0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6645 1.4564 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4268 -2.8138 -0.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2642 1.7099 -0.4704 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5295 2.9352 -0.9560 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1724 2.5539 -1.5657 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1821 1.9306 -0.5726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -3.3102 -1.9961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2153 1.6336 -1.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1810 1.0842 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 0.7209 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5086 0.2013 0.3619 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7980 -3.3741 -2.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8732 -0.1423 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9337 -0.6614 0.7486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4900 -0.9359 1.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3348 0.1034 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6428 -3.0465 1.9719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1946 -2.3643 1.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3354 -3.7909 -0.2819 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4499 -2.1199 -0.8384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4574 2.1828 1.5671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9942 -1.8099 -0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 -3.4624 0.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4874 0.9661 -1.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1350 3.4168 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3189 1.8681 -2.4096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7111 3.4642 -1.9701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6002 0.9943 -0.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0725 2.6021 0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6344 2.5522 -1.5532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1221 0.9143 -1.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7766 -2.6458 -2.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 -4.3059 -2.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7442 0.1950 0.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3240 1.8312 0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3876 -0.0427 -1.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9585 1.6039 -1.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -0.6877 0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6326 0.9576 1.1471 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2429 -4.0582 -1.7316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3259 -2.3881 -2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6909 -3.7303 -3.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 4.2286 0.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7462 -0.9048 -1.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2883 0.7491 -0.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 12 1 0 0 0 0 2 51 1 0 0 0 0 3 22 1 0 0 0 0 4 22 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 23 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 10 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 M CHG 1 3 -1 M END > 20846137 > 1.6 > 1 43 41 5 74 24 7 37 53 29 56 6 26 25 11 38 61 67 66 33 45 22 4 60 16 12 15 65 58 46 30 8 69 20 2 28 68 36 27 73 35 52 3 50 10 13 17 55 19 9 31 39 64 70 14 32 59 72 63 34 71 21 40 62 18 75 23 51 44 42 47 49 54 48 57 > 17 1 -0.3 11 -0.29 12 0.42 2 -0.68 21 -0.11 22 0.91 23 0.1 24 0.1 29 0.15 3 -0.9 32 0.15 4 -0.9 5 -0.05 51 0.4 6 0.09 7 0.09 9 -0.19 > 14.6 > 8 1 1 acceptor 1 2 acceptor 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 3 3 4 22 anion 4 7 8 10 15 hydrophobe > 22 > 0 > 3 > 1 > 0 > 0 > 1 > 1 > 013E163900000001 > 12.3929 > 40.652 > 12661589 4 16299818497403305235 12717326 69 18045233880178378579 13533116 47 18261393394779326561 14211702 104 18186804665166118561 14251740 57 18411141290249352318 14429115 67 18409730629911256401 15003188 105 17241034402268916602 1768 124 18409727409171048483 19301679 30 18409174286403539241 19734167 9 17412135020437730946 1979834 28 18272646835785018406 20397935 70 18409450293190205529 21585482 310 17967540060270266099 465052 167 18114176441124384432 > 429.27 16.1 4.68 2.04 43.13 0.61 0.13 7.37 9.55 -7.11 -3 -1.68 1.29 0.91 > 813.977 > 264.3 > 2 5 10 $$$$