54662714 -OEChem-05042406213D 58 62 0 1 0 0 0 0 0999 V2000 1.3981 -2.2441 -3.6105 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3165 -0.8987 2.2554 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3575 -0.2234 -2.0143 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 3.8790 -1.6868 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4900 -0.6329 0.1181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6140 1.8336 -0.6481 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8258 -0.7004 0.2157 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5967 -0.4024 -1.3165 C 0 0 1 0 0 0 0 0 0 0 0 0 0.2949 -1.0263 -1.8765 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1049 -0.3638 0.4632 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6337 -1.1383 -0.6410 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5908 1.1223 -1.4979 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0733 1.1437 0.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8599 -1.3706 1.5281 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5573 -2.4044 -2.4839 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4893 -0.8794 1.0358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0216 -0.6427 -0.9098 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8538 -1.1472 0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3172 -1.2032 1.2124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6170 -0.1978 2.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8769 1.8088 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1992 -0.2609 0.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4771 3.2184 -0.8290 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1641 -1.4026 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6322 0.1943 1.6151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3652 -2.1086 1.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9831 -1.0964 2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0635 3.2269 1.0741 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4435 3.9170 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5039 -0.8310 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0989 -0.3845 -2.6734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1272 -0.7376 1.4665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7148 -2.1916 -0.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5747 1.5263 -1.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4186 1.3993 -2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6029 -2.1858 2.1943 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3801 -2.8656 -2.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0506 -3.0729 -1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7938 -2.0447 -0.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1429 -0.3033 -0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6018 -0.8966 0.2134 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0179 -1.8776 1.6896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8438 -0.1985 3.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4331 0.7850 1.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 1.3023 2.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3101 0.5456 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 -1.1263 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1251 -0.9936 -0.4059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8041 -2.0890 -0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 0.7717 2.1454 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5310 0.8181 1.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 -2.9901 1.3402 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3985 -2.4522 1.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7947 -0.9398 3.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1161 -1.4629 2.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5497 -3.1290 -3.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7312 3.7223 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5801 4.9858 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 56 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 7 17 1 0 0 0 0 7 22 1 0 0 0 0 7 47 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 21 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 20 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 18 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 20 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 28 1 0 0 0 0 21 45 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 2 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 M END > 54662714 > 1 > 1 16 17 22 5 24 9 10 20 19 6 7 15 23 25 8 11 21 4 18 2 14 13 3 26 12 > 34 1 -0.68 10 0.44 11 0.06 12 0.3 13 -0.03 14 -0.19 15 0.28 16 0.57 17 0.57 18 0.16 19 -0.2 2 -0.57 20 -0.2 21 -0.15 22 0.3 23 0.62 28 -0.15 29 -0.14 3 -0.57 36 0.1 4 -0.57 41 0.1 42 0.1 43 0.1 44 0.1 45 0.15 47 0.37 5 -0.66 56 0.4 57 0.15 58 0.15 6 -0.47 7 -0.73 8 0.3 > 9.4 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 22 24 25 26 27 rings 6 6 13 21 23 28 29 rings 8 5 6 8 9 10 11 12 13 rings > 29 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0342163A00000001 > 78.8702 > 45.678 > 105312 117 10951763109950279145 10764073 3 16486980570412206190 11578080 2 17130157390128334929 11763715 3 17606415263221655086 12422481 6 18130509634767657008 12633257 1 18339939211586261819 13257819 101 13686303461077028993 14068700 675 17821728329889047914 14840074 17 18271802475764679568 14955137 171 18337106864641596834 15238133 3 18115600227811218313 15775530 1 17483960376244419702 17980427 23 17273967115977419909 1813 80 18411706473575153190 19315092 285 18117563040708390043 19319366 153 17758406553028762173 20197701 30 10303814323707070696 20600515 1 18410865360165215291 20739085 24 18272661189708250489 22182313 1 17843131307165788485 23419403 2 18192404498528171261 23559900 14 17844275989677273071 2838139 119 13254791343701377122 3380486 145 17916572164362584845 394222 165 17979089488852761905 404807 14 16083323347892424354 469060 322 18114462241491956560 484985 159 16810927310313668626 513202 73 18195523697505741962 59554788 62 17775282716759017039 > 558.39 10.39 3.62 2.66 0.99 5.05 -1.18 -8.6 9.92 -0.3 -1.29 0.98 -1.49 -0.3 > 1201.582 > 305.1 > 2 5 10 $$$$