70038347 -OEChem-04242400403D 36 38 0 0 0 0 0 0 0999 V2000 -3.8480 -3.2657 -0.4314 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8010 0.7670 0.2590 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8168 1.5618 1.3732 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3003 -0.4686 -0.1710 O 0 5 0 0 0 0 0 0 0 0 0 0 5.3102 -2.2846 0.5645 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 -0.1385 -0.2252 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2668 -1.0960 0.1648 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9049 -0.7714 0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9005 -0.8142 -1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6772 -2.1534 0.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4364 -2.1997 -0.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 0.9916 0.4725 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8963 1.5595 0.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2687 1.5123 -0.1241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 2.8027 -0.3456 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1317 2.7721 -0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5396 0.8488 -0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7018 1.5254 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6125 -0.4724 0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9367 0.8808 -0.3511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -1.1171 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0094 -0.4405 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4354 -0.1498 0.8772 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5376 -0.8236 -0.7463 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5679 -0.8800 -2.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0414 -0.2248 -1.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0617 -2.0881 1.6526 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6351 -2.6027 1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8833 -2.6801 -1.6805 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7698 -2.1351 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2037 3.6296 -0.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 3.5785 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6777 2.5549 -0.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7297 -1.0329 0.6873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8213 1.4388 -0.6474 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8663 -2.1466 0.8096 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 12 2 0 0 0 0 4 7 1 0 0 0 0 5 7 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 11 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 13 15 2 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 22 1 0 0 0 0 21 36 1 0 0 0 0 M CHG 2 4 -1 7 1 M END > 70038347 > 0.8 > 1 11 17 13 18 2 14 12 5 4 10 6 15 8 3 16 7 9 > 28 1 -0.46 10 0.23 11 0.23 12 0.71 13 0.05 14 0.09 15 -0.15 16 -0.15 17 0.05 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 0.13 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.52 5 -0.52 6 -0.66 7 0.91 8 0.3 9 0.3 > 5.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 5 2 13 14 15 16 rings 6 1 6 8 9 10 11 rings 6 17 18 19 20 21 22 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042CB34B00000001 > 51.3678 > 40.68 > 10616163 171 18412825763496003566 10622 236 17340672395213824927 11045515 52 17967527986811508533 11046707 91 18412543193318411089 11315621 246 18410582751923761526 11524674 6 17203322261068516927 12107183 9 18340781420508071219 12174731 88 17683507456305263378 12553582 1 18337657694271005611 12633257 1 16271647900886339939 12969540 37 17834388300087298589 13103583 49 18129958870100723707 13167823 11 18410011018461317832 13583140 156 15697714813876920792 13911882 115 17917720063371719926 14767858 380 18042700553895263788 15042514 8 18411703153871622221 15196674 1 18410011069557781185 15352361 1 18409728503912812319 15415430 10 18410856576967540197 15537594 2 18265346168907997207 16110190 28 18343025531412372275 17349148 13 17603864494860677104 17492 89 18122343755741290747 17780758 139 18131350786938107809 17857418 61 18410570678453979094 19141452 34 18339929221070266393 19319366 153 17043173239012817101 200 152 18187081728631180372 20281475 54 18410576218545527285 20291156 8 18339358699157580277 21267235 1 18409737274035505715 21403212 168 18271255928908300467 21673915 165 18411980243797493414 221490 88 18336546122528056280 22950370 63 18337393841370907391 23379529 103 18341338837926943334 23402539 116 18186801344676311704 235170 7 15068341198374175658 23522609 53 18120971380646992100 23559900 14 18339631313105810056 3004659 81 18041272248860408439 335352 9 18410854370192906189 339767 52 18338223942811999327 46194498 28 16952524943447827471 5104073 3 18272647944282226968 5486654 36 18410019862015343057 559249 180 18409728427114974017 56633871 153 18270687584007417783 7495541 125 17988637506948782664 7970288 3 18338232799024832707 9953998 17 18201708523673527770 > 423.16 12.1 3.35 0.9 9.73 0.21 0.03 9.3 -1.18 -2.26 0.23 -0.67 0.06 -1.14 > 900.209 > 238 > 2 5 10 $$$$