60193977 -OEChem-04242418363D 71 75 0 1 0 0 0 0 0999 V2000 -1.2985 -4.3396 0.5701 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -4.6791 -1.9416 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1861 3.8404 1.4792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0762 1.9600 0.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7611 -2.3290 -0.4672 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4103 2.3109 -0.0880 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8467 -1.5321 -0.1693 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3950 0.2000 -0.4439 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1621 -1.0291 -1.0563 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -0.1817 -0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9924 0.5752 0.9417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5577 1.4000 -1.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6643 -2.7076 -0.6056 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4963 -1.4939 -0.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9375 -3.9884 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3863 1.2002 0.8617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9787 1.9634 -1.4452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2246 0.6033 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2205 -3.9814 2.1316 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3178 -3.6738 1.1552 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1110 -2.9003 0.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6476 -3.2607 0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3182 -0.2688 0.0983 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9357 -3.3331 -1.9735 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4580 1.9655 0.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6664 -2.7269 -0.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8274 3.5743 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6216 0.1546 0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7558 2.4036 0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8217 1.5100 0.6525 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8271 4.6644 -0.7126 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 5.9748 -0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2643 7.1299 -1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1262 0.9949 0.9349 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2396 -0.8828 -0.9922 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9422 -1.1077 -2.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0243 -0.3031 1.5988 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3325 1.3001 1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1099 2.2186 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2586 1.1111 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8768 -3.4437 0.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8137 -4.9398 0.1538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1344 0.4715 0.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6889 1.5364 1.8589 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0088 2.8225 -2.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 1.2305 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8384 -3.1660 2.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2514 -4.9364 2.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0885 -4.4214 1.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6708 -2.6514 1.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2489 -1.9678 0.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4277 -2.7444 -0.9651 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9997 -3.3406 -2.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4081 -2.8147 -2.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6449 2.6849 0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3625 -2.6731 0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0572 -3.6223 -0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2138 -2.7689 -1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4137 -0.5830 0.3885 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9232 3.4551 0.8604 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4909 4.3764 -1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8083 4.7870 -1.0967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6795 -5.0597 -2.8188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6814 6.2421 0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3294 5.8659 0.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2451 7.3011 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 8.0506 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9052 6.9252 -1.9641 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9815 0.2388 1.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2636 0.5507 -0.0569 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0529 1.5261 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 2 0 0 0 0 2 24 1 0 0 0 0 2 63 1 0 0 0 0 3 27 2 0 0 0 0 4 30 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 27 1 0 0 0 0 7 14 1 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 17 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 13 41 1 0 0 0 0 15 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 2 0 0 0 0 18 25 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 19 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 51 1 0 0 0 0 21 52 1 0 0 0 0 23 28 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 29 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 28 30 2 0 0 0 0 28 59 1 0 0 0 0 29 30 1 0 0 0 0 29 60 1 0 0 0 0 31 32 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 34 71 1 0 0 0 0 M END > 60193977 > 1 > 1 42 39 29 2 20 31 3 9 41 14 12 13 44 21 18 11 34 19 48 22 47 6 32 7 10 45 35 36 43 30 38 46 15 17 24 8 33 23 40 37 16 5 28 26 25 27 4 > 38 1 -0.57 10 -0.18 13 0.48 14 -0.33 15 -0.19 16 0.3 17 0.3 19 -0.2 2 -0.68 20 -0.2 21 0.16 22 0.57 23 -0.15 24 0.28 25 -0.15 26 0.26 27 0.57 28 -0.15 29 -0.15 3 -0.57 30 0.08 31 0.06 34 0.28 4 -0.36 42 0.1 47 0.1 48 0.1 49 0.1 5 -0.66 50 0.1 55 0.15 59 0.15 6 -0.66 60 0.15 63 0.4 7 0.05 8 0.18 9 0.3 > 10.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 33 hydrophobe 1 4 acceptor 1 7 cation 5 7 10 14 18 23 rings 6 18 23 25 28 29 30 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 16 17 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CB900000001 > 90.0104 > 55.997 > 1100329 8 18050843326283251322 11297750 10 17912121336756580063 12422481 6 18340781441060300291 12788726 201 18195219274243903287 13004483 165 18050845816767547642 13140716 1 18409452496641063707 13540713 4 18200883890090365142 13583140 156 17474679347851800821 14394314 77 17618224352800675528 14415360 78 17903344923442794628 14713325 29 18410285947892324648 14790565 3 18411697674174601044 14955137 171 17688032324156586579 15131766 46 14761530382311549328 15324884 4 17757581584690299185 15439362 3 18053655872874280436 15484559 13 17333366797423599359 15664445 248 17475540719983930884 15775530 1 18269009591122943063 17980427 26 17689415106336997949 20739085 24 17980508924500659803 21796203 349 17540845087881571795 22223350 30 18266474113630944086 23845131 108 18192710042954925297 25019877 29 16771284749165627671 350125 39 18124031493368321560 3552219 110 17678464288530925860 4058900 60 17762632693784793932 463206 1 16822497364479041487 5171179 24 18128278712680358334 6009941 240 17386834184030504739 653340 110 18410860953629015915 79837 15 18337951190898361145 9777508 108 18337959965642796571 9896288 288 18408035213394156970 > 661.28 10.55 9.56 1.44 13.9 12.03 -0.18 1.2 5.84 -17.75 -1.45 -0.77 -0.8 3.69 > 1410.95 > 367 > 2 5 10 $$$$