60193001 -OEChem-04182405203D 53 56 0 1 0 0 0 0 0999 V2000 -2.7664 1.7146 -0.3647 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.5456 2.4280 -3.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2447 1.9757 -1.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6835 2.7726 0.6184 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 0.9243 -0.4585 N 0 0 1 0 0 0 0 0 0 0 0 0 -1.2686 -2.0874 1.2280 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8197 0.5520 -0.0064 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0543 1.5378 -0.9031 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5149 0.3593 0.7304 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4749 -0.7065 -0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2587 1.4434 -2.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8128 -1.0242 -0.4129 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9334 -0.9988 1.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6966 -1.5237 -1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7470 0.4147 0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6637 -0.1743 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4339 0.9496 -0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3727 -2.1591 -0.9995 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9367 1.9992 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2564 -2.6587 -2.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7523 -0.4032 1.7799 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5873 1.3334 2.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6031 0.4081 2.7142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5944 -2.9764 -1.8195 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0518 -0.7067 -0.4550 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2140 0.5071 1.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8236 -1.7356 0.0848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9857 -0.5218 2.1674 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2905 -1.6432 1.3960 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5113 1.1147 0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1431 2.5734 -0.5433 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 1.0187 1.6031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0307 0.4869 -2.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3028 1.6476 -2.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3511 -1.3243 -1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 1.4546 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2879 0.5202 -0.7401 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4141 -2.4208 -0.8283 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3716 2.3652 -3.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6543 2.6624 0.2983 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0989 2.6250 1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 -3.2969 -2.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1782 -1.2099 2.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9554 2.0925 2.6996 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4602 0.7560 1.6696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9375 1.0021 3.3520 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 -0.2654 3.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0300 -3.8605 -2.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 -0.7951 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9888 1.3671 2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0595 -2.6096 -0.5153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3484 -0.4507 3.1886 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8906 -2.4448 1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 5 1 0 0 0 0 1 15 1 0 0 0 0 2 11 1 0 0 0 0 2 39 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 13 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 11 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 14 20 1 0 0 0 0 14 35 1 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 16 21 2 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 18 24 1 0 0 0 0 18 38 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 48 1 0 0 0 0 25 27 1 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 28 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 60193001 > 0.8 > 1 6 12 14 13 8 10 15 4 11 16 3 7 2 5 9 > 38 1 1.45 10 -0.11 11 0.28 12 0.03 13 0.38 14 -0.15 15 -0.01 16 -0.17 17 0.14 18 -0.15 2 -0.68 20 -0.15 21 -0.29 23 0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 35 0.15 38 0.15 39 0.4 4 -0.65 42 0.15 43 0.15 48 0.15 49 0.15 5 -0.75 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.56 7 0.11 8 0.31 9 0.49 > 6.6 > 9 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 4 5 7 8 9 rings 6 10 12 14 18 20 24 rings 6 15 25 26 27 28 29 rings 6 16 17 19 21 22 23 rings > 29 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 039678E900000001 > 61.8299 > 45.692 > 10165383 225 18059586836363167528 10369192 42 18130222774582932728 10675989 125 17035822462684613165 11135609 201 17488165188546600120 11370993 144 17773045159352102385 11578080 2 17987530221092850937 11595378 159 17822008696621797120 12422481 6 18409441501328873294 12553582 1 17459493094863566427 12616971 3 16056879096379130954 12892183 10 17846790585332540955 13583140 156 17898824895886892786 13782708 43 18265060133193697606 146900 427 17275108340238137962 14790565 3 17772751804290603552 14840074 17 18191588760048106260 14848178 5 15719386243910804720 14950920 106 17631742547537168027 15183329 4 10881669217893924385 15219462 58 17343821207009108378 16126227 98 17700127992320084064 17349148 13 18260276277700133205 17913733 40 17703785925402047202 17980427 23 18193276514401325231 1813 80 17968111823664909535 20600515 1 17968104152457894289 21033648 29 18411985723848514665 21304303 282 16157325999173830461 21756936 100 16414905465919219434 22182313 1 18336832979067088727 23557571 272 18261967253426712415 23559900 14 18196658393494323262 350125 39 18060140938642112078 4340502 62 17704076230799791658 469060 322 18055609919009380127 5104073 3 18270685255390572531 57527293 21 18333729096090536274 59444896 2 17613158881277216356 6371380 46 17475240098233035085 6442390 28 17917428774326100854 > 573.09 11.55 2.94 2.53 1.61 1.8 -0.86 -2.96 7.93 -1.98 -0.97 0.49 -0.97 2.5 > 1218.147 > 317.5 > 2 5 10 $$$$