69707634 -OEChem-04252404113D 44 46 0 0 0 0 0 0 0999 V2000 0.1300 1.7989 0.6616 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0021 -3.8096 0.2591 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0165 0.0961 0.8634 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2236 0.6360 -1.0605 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4387 -2.1977 -0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1231 -1.1817 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 -3.2718 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4417 -2.7652 1.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8651 0.1017 0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1921 -1.4628 1.0911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3864 1.2016 -0.5386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1095 1.1718 -1.3079 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1375 2.3712 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1415 1.2516 -0.4365 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 2.4046 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7196 1.2509 0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5444 0.5072 -0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -0.1446 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8778 1.0326 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1479 0.2545 0.4005 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8145 -0.2710 -0.8478 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1795 0.9062 1.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5403 0.1197 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5593 -1.7014 -1.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3991 -2.6723 -0.6757 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -4.0815 -1.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -2.8603 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6011 -2.5724 0.8406 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -3.1428 2.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9476 -0.7361 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3211 -4.5608 0.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0805 0.2797 -1.9447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0610 2.0219 -2.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8083 3.2648 -1.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9291 3.3053 0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6398 1.2249 1.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0685 0.2290 -1.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2661 -0.5583 -2.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 1.5494 1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 -0.7793 -1.4529 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4288 1.3208 2.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1429 0.9773 0.6028 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5518 0.0658 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0126 -0.7966 0.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 31 1 0 0 0 0 3 9 1 0 0 0 0 3 16 2 0 0 0 0 4 14 1 0 0 0 0 4 17 1 0 0 0 0 4 37 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 2 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 19 22 2 0 0 0 0 19 39 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 69707634 > 0.8 > 1 19 13 8 23 14 2 18 24 9 22 16 17 15 12 7 20 10 4 11 25 3 5 21 6 > 33 1 -0.57 10 -0.29 11 -0.14 12 0.2 13 -0.15 14 0.57 15 -0.15 16 0.16 17 0.12 18 -0.15 19 -0.15 2 -0.9 20 -0.14 21 -0.15 22 -0.15 23 0.14 3 -0.62 30 0.15 31 0.36 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 5 0.14 6 -0.17 7 0.27 8 0.41 9 0.34 > 5.8 > 8 1 1 acceptor 1 2 cation 1 2 donor 1 3 acceptor 1 4 donor 6 17 18 19 20 21 22 rings 6 2 5 6 7 8 10 rings 6 3 9 11 13 15 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 0427A77200000001 > 59.5435 > 40.596 > 11045977 3 18131347531986075304 11405975 8 18411696625848562040 11524674 6 18131063806293605590 11720765 8 16764484377918444583 12035759 4 18268409340264214311 12236239 1 16950288390578690324 12293681 4 18060702784214062312 12422481 6 17751633247979059288 12500047 106 18412542111287040556 12553582 1 17458335373465231116 12616971 3 17312821594083162180 12633257 1 18410292536308898428 12788726 201 18048046447505454055 13004483 165 17696747027949442959 13544592 145 18272100344552392694 13551218 46 17968375637309149498 13583140 156 17060052717988695438 14251751 93 18335139787042302435 14866123 147 18409448128648748427 15042514 8 18191031299390196451 15348495 7 18201426026795586280 15375358 24 18131634465475777212 15420108 30 18268707217641464703 17913733 40 18126870213437637097 20554085 129 18125980708051081737 20600515 1 18342188755745934348 21033648 29 18270385105986697168 23559900 14 18343589512901743508 23728640 28 18335706086912277619 3298306 158 18263927631298803839 338550 245 18113902611748668818 3411729 13 17973167227953852265 4015057 19 17845638361155098368 445580 42 17968659461617367794 465052 167 17024053591084146569 508706 21 18341341075578570070 5265222 85 18264225715615681478 5309563 4 16896249906434403602 5364581 5 18053369175318065608 5385378 56 18122353380836821937 5924683 9 18129372859893072167 59755656 520 18339635659633137180 602551 16 18408882967060638060 7226269 152 18272367542926378032 81228 2 18048590718988729897 9862522 239 18041549235891986637 9953998 17 18336533994331781656 > 452.52 11.11 3.33 1.29 14.74 3.46 0.08 -5 -2.55 -4.21 0.06 0.4 0.18 0.1 > 967.652 > 248.7 > 2 5 10 $$$$