60183929 -OEChem-05062405133D 83 87 0 1 0 0 0 0 0999 V2000 0.1159 -1.1032 -0.1034 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0637 -0.6830 2.2682 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0671 -4.7385 2.4877 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5904 -1.9929 -0.1315 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9773 -1.9276 0.3214 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2423 -1.5698 -1.9655 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8047 0.9045 -0.6897 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3021 -2.7848 -1.3906 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1116 -1.7862 -1.3641 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6577 -2.0811 -1.1127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -2.4918 -1.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2061 -3.1633 1.0662 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3949 -3.5093 -2.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9098 0.5252 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9931 -0.7132 1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0220 1.5808 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 0.1601 -0.1392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3759 2.6033 -0.4889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9339 1.5687 1.4070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4942 2.1483 -1.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2781 0.8945 1.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1232 -3.3637 2.1243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 -3.1387 1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3934 -1.3570 -1.1732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9587 -0.8410 -3.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4082 -0.2927 -1.6171 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9968 0.1643 -1.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8517 3.8735 -0.8074 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 2.2487 2.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1190 2.8995 -2.1881 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2718 0.8966 2.1446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4645 4.6360 -1.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1135 2.2471 3.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5813 4.1543 -2.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0779 1.5686 3.3520 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1480 0.3241 -0.4424 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4238 -0.8801 -2.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3406 -0.2432 0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6348 1.4580 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0198 0.3233 1.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3138 2.0246 1.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5064 1.4574 1.7148 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1280 -3.5470 -0.6226 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3110 -1.0582 -2.1588 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4900 -2.6546 -1.5389 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6439 -1.1213 -1.6290 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 -2.9804 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2082 -3.2677 -2.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1903 -4.0068 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2935 -4.1349 -2.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5491 -4.1806 -2.9087 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4407 -2.7959 -3.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6206 0.0432 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1983 0.7638 -0.9854 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3071 -2.7933 3.0391 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1355 -3.0868 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7016 -2.4015 2.4972 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3583 -2.9245 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 -4.1165 2.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3348 -1.4527 -3.8723 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8766 -0.6036 -3.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 0.0973 -2.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8789 0.5238 -2.1219 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8377 0.8616 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2349 -0.5892 -0.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8275 -0.2973 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9810 4.2630 -0.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0453 2.7769 2.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9874 2.5312 -2.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2101 0.3707 1.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 5.6148 -2.0570 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2637 2.7713 4.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 4.7623 -3.2610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8587 1.5622 4.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3615 -4.8303 3.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8578 -1.8209 -2.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2327 -0.1765 -2.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9423 -1.1292 -3.5572 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7647 -1.1390 -0.4340 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7056 1.9084 -0.1518 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9452 -0.1215 1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9129 2.9064 1.7568 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0342 1.8975 2.5558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60183929 > 1 > 1 9 21 39 25 42 37 45 35 28 24 23 33 27 38 46 18 22 47 29 50 6 8 32 10 34 13 3 49 16 48 19 4 40 11 7 44 36 30 12 15 20 14 41 26 43 5 17 2 31 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0396557900000001 > 135.5289 > 55.912 > 10032420 55 17909001141889344211 10439779 11 17274532128153284955 10675989 125 18269276923120468088 11399939 17 15545205761315379801 11445158 3 18335691703251537327 11578080 2 17315099811407124866 11763715 3 17322689474197491842 12156800 1 15886384687423126018 12422481 6 17700111224239953259 12608794 3 17753306937396617240 12655364 74 15005890342355754780 12788726 201 17631745867572995497 13782708 43 16371282199868470474 14040222 75 16772956879118920041 15264996 154 18201726137187690071 15297060 5 16701754730559179347 15320294 125 17843951551894436147 15406563 42 17752502107337243331 15444296 8 17468193341153523230 17809404 112 13829841491664172613 19319366 153 18337672017812897265 24941158 1 17603868888111034906 338550 245 18130791101502715865 3552219 110 18270389474901523202 4058900 60 18043538419893070860 474144 1 18272094872558380865 > 825.92 12.31 5.48 3.58 22.76 0.23 0.9 -2.51 -1.08 -7.79 -0.89 -0.66 -0.35 -5.78 > 1781.26 > 453.7 > 2 5 10 $$$$