14153279 -OEChem-04232412573D 69 73 0 1 0 0 0 0 0999 V2000 -3.2979 -3.2558 -0.2545 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 6.3029 -1.1307 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9676 -3.0348 0.2915 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8761 -1.2598 0.1320 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2299 0.0907 0.7842 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0019 0.8760 1.2559 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3099 -1.8387 -0.1139 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0355 -0.9607 -1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2920 -0.2819 1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0582 -1.4642 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2155 -0.0614 -0.8676 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0510 1.1370 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 -2.2241 1.0636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4431 2.1600 1.9820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5257 2.3550 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0422 -1.2811 -1.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2680 3.1060 2.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4860 -0.8567 -0.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2875 3.4674 0.8147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5201 2.7051 -1.2036 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3061 -1.5984 -1.6187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5351 4.7497 0.4993 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1661 4.0243 -1.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 -1.9136 -1.3828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2607 -0.5175 0.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0150 5.1230 -0.8543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1468 -2.5452 -0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0163 -2.6385 -1.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -1.2421 0.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7963 -2.3027 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7291 -3.6472 -0.7789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4328 -3.1728 1.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7358 0.7237 0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4441 0.2819 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6264 -0.3963 -1.8493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7883 -1.8993 -1.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 0.5585 2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8372 -0.5876 2.7679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0849 -2.3053 1.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0966 -1.1504 1.0520 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 0.3530 -1.8651 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1710 -1.7872 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6763 -2.5344 1.9357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 -3.1363 0.5252 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8622 1.9078 2.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2389 2.6665 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5771 -0.5430 -1.9457 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5136 2.6301 2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6019 3.9947 2.7133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -3.4751 -1.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5146 2.7882 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 1.9417 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7677 -1.1269 -2.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3608 5.5584 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2291 3.9436 -2.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9671 4.3025 -2.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2815 -2.1789 -2.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0100 0.2922 1.2234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5995 -3.2673 -1.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6431 -3.1321 -0.0615 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9657 -1.9960 -0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2787 -3.4621 -1.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -0.9483 1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7493 -3.8814 -0.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8192 -2.9770 -1.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2629 -4.5846 -1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6032 -3.3680 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9629 -2.2705 1.9799 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1268 -4.0152 1.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 50 1 0 0 0 0 2 26 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 33 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 34 1 0 0 0 0 7 10 1 0 0 0 0 7 16 1 0 0 0 0 8 11 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 10 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 41 1 0 0 0 0 12 15 2 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 47 1 0 0 0 0 17 19 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 22 2 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 27 1 0 0 0 0 21 53 1 0 0 0 0 22 26 1 0 0 0 0 22 54 1 0 0 0 0 23 26 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 28 1 0 0 0 0 24 57 1 0 0 0 0 25 29 2 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 28 30 2 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 M END > 14153279 > 0.8 > 1 3 4 2 > 33 1 -0.68 11 0.28 12 -0.28 15 -0.14 16 -0.29 17 0.14 18 -0.14 19 -0.14 2 -0.57 20 0.14 21 -0.29 22 -0.14 23 0.06 24 -0.15 25 -0.15 26 0.49 27 0.14 28 -0.15 29 -0.15 3 -0.84 30 0.1 31 0.37 32 0.37 47 0.15 50 0.4 53 0.15 54 0.15 57 0.15 58 0.15 6 0.14 62 0.15 63 0.15 7 0.42 > 4.8 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 27 hydrophobe 1 3 cation 5 4 5 7 9 10 rings 6 15 19 20 22 23 26 rings 6 18 24 25 28 29 30 rings 6 4 5 6 8 11 12 rings 6 6 12 14 15 17 19 rings > 32 > 5 > 0 > 1 > 0 > 0 > 1 > 5 > 00D7F63F00000001 > 123.976 > 50.846 > 10074138 170 17901948535079861472 10319688 77 18337105670487577577 10721379 63 18265905837495985157 10930396 42 18121754176816126690 11578080 2 17821732757910978021 11720765 8 18338783598647279077 11763715 3 18263663783432398102 12156800 1 17537678189382482641 12160290 23 17764895501256260746 12166972 35 18411414042680767639 12553582 1 18270139953595498103 12788726 201 17829033321734780473 13004483 165 18264219010491470952 131258 43 18270137789659767278 13140716 1 18265628588687881280 133893 2 18194413396919403937 13540713 5 17986972906600368635 13681431 1 18410854403598043948 13782708 43 18115309020639971811 140371 6 18339081617579148346 14068700 675 18272647931223387407 14202776 33 17975721410898129950 14856354 85 15944059153726557258 17899979 19 18190173676242159900 17980427 23 17632578262521270323 1813 80 18412830178791027126 18470217 77 18049135810795293424 19319366 153 17693946593123100311 20600515 1 18341901731733871151 21120745 212 18265912271842245748 21304303 282 17400052207195649604 21796203 349 17831627267350082914 21927370 108 18337123262932565762 22393880 68 17196577032795729063 23366157 5 18193846057329960385 23419403 2 18055317393303797417 23559900 14 18268138941554771099 255183 313 17766571153072915169 27425 322 10253552185569221337 3383291 50 17547592821703107564 35225 105 17689987947504610728 4058900 60 17761786456499652489 4409770 3 17903919946380238828 46194498 28 18117262861006413775 5080951 261 17554296169839501774 508180 173 18189881055882708381 5265222 85 16968903998790310454 57527295 17 17627231505486054959 6058803 2 18056773237515681019 6679774 75 17686598549010548184 6697151 62 18263620979667688719 9981440 41 17400075769623670867 > 641.83 9.45 7.49 1.86 0.54 13.01 0.31 -18.37 -0.86 5.37 -1.98 -0.48 0.71 -2.08 > 1390.76 > 350.2 > 2 5 10 $$$$