3145896 -OEChem-04242401563D 54 56 0 1 0 0 0 0 0999 V2000 -1.6697 -1.6098 -1.7856 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7826 2.7525 -0.3185 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3464 1.7092 -0.1385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6052 -0.2729 -1.7870 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5425 -2.2759 1.9780 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5812 4.3989 -0.1111 O 0 5 0 0 0 0 0 0 0 0 0 0 3.0445 2.9643 -1.6838 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9097 3.3984 -0.5014 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.2264 0.1495 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2915 0.4210 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 0.0793 0.5223 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2999 -3.4605 0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -1.1018 -0.1567 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 1.2867 0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4813 -1.1542 0.1508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0879 -0.8129 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1504 1.5908 -0.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1230 -2.5321 -1.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9375 -3.6550 0.7150 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 -1.2813 -0.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2467 -2.3454 1.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4029 -0.1943 0.9409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8030 0.5911 -1.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5716 1.2864 0.8652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3205 -2.8729 1.0356 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 -4.8245 -0.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6939 2.0002 1.9926 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6536 2.9925 1.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0196 2.7728 0.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7997 0.7533 -1.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8680 -0.1059 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9034 -1.8938 -0.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0415 -1.4973 0.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1065 1.0288 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0105 2.2023 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6075 -3.0625 -1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1177 -2.2685 -1.5603 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -4.2148 1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2577 -4.2268 0.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0127 -1.0051 0.5265 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 -0.5160 1.9264 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0564 0.6727 1.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4491 1.4690 -1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 0.8525 -2.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4052 -0.2070 -1.7998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 -1.8951 1.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3010 -2.7455 0.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4533 -3.5370 1.8974 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7994 -4.7185 -0.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1396 -5.2948 -1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9621 -5.5139 0.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1779 1.8550 2.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1888 -0.6198 -2.4824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0277 3.7690 2.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 20 1 0 0 0 0 4 53 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 8 29 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 24 1 0 0 0 0 11 31 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 17 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 27 2 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 28 1 0 0 0 0 27 52 1 0 0 0 0 28 29 2 0 0 0 0 28 54 1 0 0 0 0 M CHG 2 6 -1 8 1 M END > 3145896 > 0.8 > 7 48 54 32 55 43 46 50 10 37 40 39 19 6 52 36 8 41 26 53 49 47 31 33 5 24 35 18 34 51 4 25 45 22 29 44 42 16 14 38 21 30 28 23 3 27 11 20 13 17 9 1 15 2 12 > 26 1 -0.57 10 0.12 11 0.32 13 0.06 14 0.06 15 -0.12 16 0.45 17 0.45 18 0.14 19 0.06 2 -0.57 20 -0.06 21 0.49 24 -0.04 27 -0.15 28 -0.15 29 0.22 3 -0.28 4 -0.53 5 -0.57 52 0.15 53 0.45 54 0.15 6 -0.52 7 -0.52 8 0.96 > 5.4 > 14 1 1 acceptor 1 10 anion 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 3 12 25 26 hydrophobe 3 9 22 23 hydrophobe 5 3 24 27 28 29 rings 6 12 15 18 19 20 21 rings 6 9 10 13 14 16 17 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 15 > 003000A800000007 > 66.6529 > 71.14 > 10190108 129 17833562558782427483 107951 10 18051423064994307660 11045515 52 17829619357348589716 11578080 2 17752465586729179109 12156800 1 15866065604771784330 12160290 23 17108723875402056355 12553582 1 18127414441222581951 12788726 201 16822761250873072049 13004483 165 17471285158880755650 13140716 1 18198893906512349785 133893 2 18049685694762023455 13681431 1 18196074569604262696 14081887 123 17473524872920571578 14787075 74 18263646173618572090 14955137 171 17981900644370324539 15230672 131 18119534486985755716 1813 80 17915177914862366015 18785283 64 18334294292301297754 20028762 73 17333658670722478359 20600515 1 17553203198966713532 21120745 212 17693954998775206926 22907989 373 17112132400155641380 23366157 5 18408321068873239189 23557571 272 17551507747783926655 23559900 14 18189887635582617109 23566358 27 18411415129317834991 283562 15 17479438484979102239 3298306 158 18268434701602679620 35225 105 17253116114759568678 4409770 3 17544474618709075942 458136 41 18338803428526810001 5265222 85 18122911091072962844 6442390 28 17979642556481586931 6669772 16 18340487893309873764 6786 2 18121504814993700858 81228 2 17336755513170368120 9981440 41 18120931973629954778 > 550.74 7.16 5.8 1.59 6.46 6.55 -0.08 -6.29 0.54 -7.28 -0.09 -0.21 0.19 -0.52 > 1185.059 > 301.3 > 2 5 10 $$$$