70032245 -OEChem-05062420483D 81 84 0 1 0 0 0 0 0999 V2000 3.9418 0.0765 -4.3338 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.4745 0.1465 -0.1158 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5735 0.3930 -2.1097 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 3.0276 1.5182 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1312 -1.3039 2.6218 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2807 -1.1612 1.2984 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0805 -1.0724 1.5607 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6367 -3.7704 1.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0934 -5.5591 0.2322 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5755 0.7068 -0.9728 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0599 2.9117 0.0580 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2455 0.1556 0.7797 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.3459 1.2319 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0835 -0.5640 -0.2823 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2312 -1.0477 -1.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3798 0.0826 -2.0240 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7009 3.8772 1.7184 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9379 1.4689 -0.3107 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6636 4.1277 0.6011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 1.4588 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 0.8050 -1.1251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9422 -0.0088 -0.0148 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2053 2.5230 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 2.1985 -0.9598 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6937 0.7881 -1.0767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8546 3.0448 1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0767 3.0928 2.8849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2688 5.2069 2.2426 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4255 -0.8284 1.5667 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2651 -1.4943 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6049 2.9079 -1.8554 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3550 0.1552 -2.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 -1.9543 0.8489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2714 2.2547 -2.8910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1347 0.8823 -3.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4904 -2.3990 -0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6039 -3.3190 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7725 -3.7637 -0.6034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8293 -4.2237 0.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 -0.7749 2.8873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 -3.8645 1.0499 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2534 -6.4149 -0.5401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9168 0.6592 1.4879 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9618 2.0504 -0.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6988 1.6629 0.9304 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8474 0.1271 -0.6605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6148 -1.4173 0.1556 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5811 -1.8666 -1.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8802 -1.4524 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0158 0.8634 -2.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7429 -0.3030 -2.8263 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7992 1.7512 -1.3628 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0705 4.7727 -0.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8557 4.7364 1.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8050 2.4847 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6176 0.9097 0.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2133 0.4114 0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2848 3.5143 0.2394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6704 2.9698 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5716 2.0130 0.9074 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2344 3.6408 3.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8109 2.9341 3.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7199 2.1061 2.5794 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0165 5.0412 3.0262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4746 5.8319 2.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7480 5.7754 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7103 3.9866 -1.8319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2859 -0.9209 -2.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8786 2.8356 -3.5805 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3303 -2.0632 -1.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 -1.9497 3.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -4.4069 -1.1957 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5749 -0.5870 2.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9096 -1.6050 3.5525 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1841 0.1174 3.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6307 -4.2353 1.7880 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2470 -2.8810 0.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8815 -4.5667 0.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6056 -7.4397 -0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3445 -6.2095 -1.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2144 -6.3796 -0.1950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 18 1 0 0 0 0 2 22 1 0 0 0 0 3 21 2 0 0 0 0 4 23 2 0 0 0 0 5 29 1 0 0 0 0 5 71 1 0 0 0 0 6 29 2 0 0 0 0 7 33 1 0 0 0 0 7 40 1 0 0 0 0 8 37 1 0 0 0 0 8 41 1 0 0 0 0 9 39 1 0 0 0 0 9 42 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 10 21 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 20 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 22 25 1 0 0 0 0 22 30 1 0 0 0 0 22 57 1 0 0 0 0 24 25 2 0 0 0 0 24 31 1 0 0 0 0 25 32 1 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 30 33 2 0 0 0 0 30 36 1 0 0 0 0 31 34 2 0 0 0 0 31 67 1 0 0 0 0 32 35 2 0 0 0 0 32 68 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 36 38 2 0 0 0 0 36 70 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 40 73 1 0 0 0 0 40 74 1 0 0 0 0 40 75 1 0 0 0 0 41 76 1 0 0 0 0 41 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 70032245 > 1.2 > 1 50 36 41 37 49 53 34 47 33 52 45 20 54 39 44 35 43 21 6 48 32 16 51 30 42 40 46 27 15 4 25 10 12 28 22 9 11 23 31 38 17 7 19 14 13 18 26 8 29 24 3 5 2 > 42 1 -0.18 10 -0.66 11 -0.48 12 0.06 13 0.3 16 0.3 18 0.34 19 0.3 2 -0.56 20 0.06 21 0.57 22 0.57 23 0.57 24 0.12 25 -0.14 29 0.66 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 0.08 34 -0.15 35 0.18 36 -0.15 37 0.08 38 -0.15 39 0.08 4 -0.57 40 0.28 41 0.28 42 0.28 5 -0.65 6 -0.57 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.5 72 0.15 8 -0.36 9 -0.36 > 12 > 14 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 5 6 29 anion 4 17 26 27 28 hydrophobe 6 10 12 13 14 15 16 rings 6 24 25 31 32 34 35 rings 6 30 33 36 37 38 39 rings 7 2 11 18 22 23 24 25 rings > 42 > 2 > 1 > 0 > 0 > 0 > 1 > 2 > 042C9B7500000001 > 161.7121 > 71.134 > 10074138 170 17261002928846008425 10928967 22 18272091604663269199 11093857 5 17976831105645593411 11093857 51 17969801832691603359 11115154 58 17332201379628766029 11488393 25 18114758065732629075 11763715 3 17983023245604847760 13009979 54 17835528119935538390 131258 43 18194696865204759894 133893 2 16883613881337899596 140371 6 18190750725771269771 14955137 171 18338511933238449166 19319366 153 18338241569252190591 21716022 299 18046368343706119630 21796203 349 18269855141677066739 23559900 14 17822003169505289133 376196 1 17342366720719410488 44280117 145 17333942954713705918 44802255 64 16303784474573174558 57527452 28 18114180822861360564 613672 6 17973437703303332283 6669772 16 18269549619431594884 6673363 416 18054512410187758958 6679774 75 17896310489051379050 6695519 79 18195263328377515425 9896288 288 17116620598875106392 > 809.29 12.31 7.53 3.26 31.04 7.86 -1.86 0.67 0.25 -12.61 4.02 -3.64 -1.63 0.09 > 1710.224 > 454.9 > 2 5 10 $$$$