161930 -OEChem-04262405093D 36 38 0 0 0 0 0 0 0999 V2000 -1.7543 -1.3571 -1.9386 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5676 2.2385 0.7961 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6504 0.7213 -0.5780 O 0 5 0 0 0 0 0 0 0 0 0 0 5.0111 1.8832 -1.4619 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0399 0.0029 -0.0362 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0787 -0.8159 -0.7300 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4265 0.9517 -0.7310 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.3818 0.9250 0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7411 -0.1838 0.2901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0690 0.6423 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4895 -0.0095 -0.0400 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2911 -0.7592 -0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1855 -0.4340 0.4518 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2053 1.1091 0.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1559 -1.1549 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1166 0.3698 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6295 -1.4765 1.2695 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4826 0.1328 -0.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5999 1.0820 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5505 -1.1819 -0.4747 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9952 -1.7135 1.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9219 -0.9088 0.7606 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2725 -0.0635 -0.0583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8716 0.8531 1.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4203 1.9401 0.5027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5773 1.1606 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6336 -1.3919 -1.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7534 1.1770 -0.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6383 -2.0661 -0.7466 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9199 -2.1130 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1755 1.9457 0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3369 -2.5247 2.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0748 -2.0779 -0.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9778 -1.1228 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3583 -0.0858 -0.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2311 2.9043 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 18 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 26 1 0 0 0 0 11 14 1 0 0 0 0 11 15 2 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 29 1 0 0 0 0 16 18 1 0 0 0 0 16 28 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 31 1 0 0 0 0 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 22 1 0 0 0 0 21 32 1 0 0 0 0 22 34 1 0 0 0 0 23 35 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 161930 > 0.6 > 2 21 17 18 1 22 5 11 16 6 12 23 7 10 14 8 9 13 4 20 15 19 3 24 28 31 33 27 34 32 26 35 25 30 36 29 > 34 1 -0.57 10 -0.29 11 0.12 12 0.69 13 0.03 14 0.08 15 -0.15 16 -0.15 17 -0.15 18 0.13 19 -0.15 2 -0.53 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.15 27 0.37 28 0.15 29 0.15 3 -0.52 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 4 -0.52 5 -0.48 6 -0.54 7 0.91 8 0.44 9 0.08 > 3.6 > 9 1 1 acceptor 1 2 donor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 donor 6 11 14 15 19 20 23 rings 6 13 16 17 18 21 22 rings 6 5 6 8 9 10 12 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0002788A00000002 > 88.372 > 45.753 > 10554248 39 18196359339369373447 10595046 47 18333731308141131761 10670039 82 17417541219894793000 10906281 52 17986966167860231385 10912923 1 18335417937408286939 12107183 9 17543906811300546507 12236239 1 18409729547410328834 12390115 104 16916235360473459633 12403259 415 16702296841389030243 12516196 113 16515405166488301351 12596602 18 18040999536081238251 12616971 3 18261943090574117090 12730499 353 17022621962356722938 12788726 201 18201723916124381097 13167823 11 18335415729885176691 13533116 47 18188204317376714234 13544592 145 15482670199808441686 13631057 29 17970350528055562739 13955234 65 17530955861985899282 14251764 18 18341894096173581899 14341114 328 18409728431019778859 14528608 73 18335423486822719368 15048467 5 18186238433361525061 15685185 35 17755032122585773876 17834072 33 18334293162772384523 17844677 252 17603862243875658580 17980427 23 18337118891236029525 18681886 176 17988640839495251024 19377110 9 18187632605668546280 21033648 29 16009018506347182501 21065198 48 18335419023971748011 21267235 1 17988641956840843111 220451 1 18411982455710854475 2215653 11 15195287529815119596 2297311 6 17418097624444402153 2303208 19 16128658569683219071 23081809 10 18410851049634735299 23402539 116 18409722938215282993 23522609 53 18269297727942044009 23536379 177 18186799154211011163 23559900 14 15984816077955757498 23569914 2 17029322441334632229 300161 21 18040149613218427139 3004659 81 18270965648795471422 314173 85 14923946717586878327 335352 9 18202278105668740485 34797466 226 18410020935171552502 4073 2 17385449846686350434 4325135 7 18334294270942525092 4340502 62 17312824879026327162 474 4 17967819396685461868 5385378 56 17059787611507552751 542803 24 18410572881429362570 59755656 215 16487259854723598063 > 434.91 15.76 1.64 1.24 1.83 0.22 -0.16 2.32 -1.48 0.23 0.07 0.65 -0.15 -2.55 > 953.635 > 233.2 > 2 5 10 $$$$