66881350 -OEChem-05132407573D 38 39 0 0 0 0 0 0 0999 V2000 0.8493 1.9917 -1.0352 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7920 -2.5839 -0.3782 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0476 -2.4666 -0.8225 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3123 1.7086 1.0026 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5093 -0.9571 2.0081 O 0 5 0 0 0 0 0 0 0 0 0 0 6.4173 -0.7595 0.0192 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0647 -0.1814 0.3487 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4620 -0.5790 0.8125 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.8209 0.3496 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -0.4747 -0.4548 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3540 1.4534 -0.6964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5566 0.0772 -0.8011 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6185 1.7258 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3850 2.2777 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9910 1.3544 -0.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9686 -1.9164 -0.5745 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0668 0.9250 0.7463 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0653 1.1431 -1.4429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2913 0.0729 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2169 0.2841 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2156 0.5024 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1938 0.5021 0.8149 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3423 -0.4377 1.0840 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8385 -4.0118 -0.4710 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2369 -0.5552 -1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3611 2.4330 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 3.3503 -0.1618 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1602 -1.1895 0.2584 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2536 1.0966 1.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0109 1.4756 -2.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2425 -0.0326 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0327 0.3549 -1.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2011 0.1247 1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6286 -0.9460 0.1589 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0478 -1.1787 1.8325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 -4.3975 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1583 -4.3142 -1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5128 -4.4173 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 16 2 0 0 0 0 4 22 2 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 17 20 1 0 0 0 0 17 29 1 0 0 0 0 18 21 2 0 0 0 0 18 30 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 22 23 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 24 36 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 M CHG 2 5 -1 8 1 M END > 66881350 > 0.8 > 1 8 34 24 6 21 32 31 10 25 41 36 5 4 14 27 35 18 30 7 23 13 2 26 38 44 22 19 33 39 3 12 42 20 37 43 15 17 40 11 16 9 29 45 46 28 > 32 1 -0.17 10 0.09 11 0.08 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 0.63 17 -0.15 18 -0.15 19 0.13 2 -0.43 20 -0.15 21 -0.15 22 0.57 23 0.06 24 0.28 25 0.15 26 0.15 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.57 5 -0.52 6 -0.52 7 -0.55 8 0.91 9 0.12 > 7 > 9 1 1 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 anion 1 6 acceptor 1 7 donor 6 15 17 18 19 20 21 rings 6 9 10 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 03FC874600000001 > 88.495 > 45.755 > 12236239 1 18040442091696122029 12403259 327 17917987304583847808 12553582 1 17968362516426562064 12592029 89 18336275569737517155 12633257 1 18272933842737700120 12839892 36 18410014308706901553 13140716 1 18268993266067632413 13551218 46 18335137540505667274 13583140 156 14548730754945925599 13726171 33 17909019782232297468 13862211 1 18410576223647064069 14341114 176 18272085007451473728 14466204 15 18270407083793111441 14617045 38 18410579444825582838 14866123 147 18340768238752954959 15042514 8 18338238279755906655 15295992 7 17131824421454534192 15420108 30 18129662981604105639 15439362 3 17183331829648129653 15537594 2 18040431088601508338 16110190 28 18410008884042056176 16728300 4 17823402800104281643 1813 80 17458352896905198340 19141452 34 18413106186463929702 20028762 73 18058736943934945879 20261772 1 18407761451592887129 20600515 1 18131078146868094753 21033648 29 17131536333119809098 21267235 1 18113907035364348264 212916 134 18202565077353926211 21403212 168 18271241626108067427 221357 26 11458422436480704398 22956985 138 17974297521280364339 23402539 116 18202561783367731197 235170 7 13190611699432325866 23559900 14 17988096581171326764 23569917 315 18341898515532510407 23728640 28 18411982498402259147 2838139 119 14836119923314528761 338550 245 18335144167798395758 3472631 163 11023817392816588448 351380 3 17894909616378948624 46194498 28 13695878030192024030 465052 167 17895207635696381329 5104073 3 18270120256764189545 5385378 56 18126578825676322289 54039377 194 17531525370481332778 559249 180 18041553629321789628 56633871 153 18336822005225758722 58807428 26 18413113844675662831 602551 16 18341322354237424258 7226269 152 17775287144823099361 9953998 17 18270664455945327616 > 448.73 12.98 2.9 1.26 3.58 3.03 -0.25 0.82 -6.26 -2.06 0.81 0.99 -0.01 -1.5 > 962.402 > 247.8 > 2 5 10 $$$$