52062135 -OEChem-04262414013D 40 42 0 0 0 0 0 0 0999 V2000 6.6835 2.3224 0.1221 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7673 -0.6054 -0.7140 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3289 -0.4303 -0.5589 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8686 0.5347 0.4294 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 -2.5444 0.2767 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5423 -2.2038 0.6458 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3667 0.0595 -1.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9376 -0.9900 0.6541 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2600 1.0954 -0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8300 0.0468 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7187 1.5241 1.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4804 -1.4210 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8404 1.9821 0.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1584 -1.5835 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 -1.0658 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9777 -0.2484 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0864 -0.6401 0.8135 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0152 0.9383 -0.6693 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2324 0.1548 0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 1.7332 -0.6510 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2697 1.3414 0.0996 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8998 0.5378 -2.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9813 -0.7710 -1.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5311 -1.8844 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1626 -1.2921 1.3682 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0217 1.3775 -1.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 1.9946 -0.5506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2126 0.8764 1.7158 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2969 -0.4275 2.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9782 -2.3948 -1.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2461 -1.0978 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1432 2.3938 1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1757 1.0693 1.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5844 2.5371 0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3561 1.1349 -0.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4895 2.6592 -0.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0795 -1.5609 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1718 1.2767 -1.2657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 -0.1627 1.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 2.6554 -1.2263 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 9 1 0 0 0 0 7 22 1 0 0 0 0 7 23 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 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 M END > 52062135 > 0.8 > 1 31 18 23 27 29 30 5 10 21 32 16 19 15 13 11 6 25 22 20 4 28 3 24 14 17 2 7 26 12 8 9 > 24 1 -0.18 10 0.27 11 0.27 12 0.45 14 0.3 15 0.43 16 0.05 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 0.18 3 -0.81 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 -0.34 6 -0.34 7 0.27 8 0.27 9 0.27 > 5.2 > 5 1 3 cation 1 4 cation 5 2 5 6 14 15 rings 6 16 17 18 19 20 21 rings 6 3 4 7 8 9 10 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031A67B700000001 > 33.7651 > 25.375 > 10 15 17967254199957736081 10498660 4 16917064447742937771 10670039 82 16845022216423356369 12236239 1 18201715150112057479 12390115 104 18338806713871037558 12555020 224 10591756585121348405 12596602 18 18186803582216883369 12633257 1 16371016242650329777 12760667 363 9079115575163561949 12892183 10 16443334330575796975 13583140 156 15719932731539618110 13631057 29 18197769098351010311 13685833 64 8430310234438029797 13785724 45 17976532815999033250 14123256 34 8646768910950015449 14178342 30 14563083655608370095 1420 369 12035451640221234265 14251764 75 17898301756038924404 14341114 176 17385723569547466068 14576447 43 9799692601926876286 15183329 4 14836130935467951284 15188451 53 13767927944648786185 15238133 3 18336272353197759972 15342168 16 18342177731133870151 15575132 122 17488751060846247761 15778101 99 18341051899471763382 15880784 105 12035443939566458180 17134984 74 12535336887807465701 17870717 6 13686296890062006069 1813 80 10881400894197238602 18222031 100 9079116648546709150 193927 3 10737284606445581112 19784866 240 8286195059558182179 20526848 3 18343304768574329065 20621476 66 18338801216940600652 20871999 31 12895079513298875735 21315759 148 14418395686783911496 21637258 2 11674882212466829091 21756936 100 18342456001506003534 221357 26 11671777148738514603 22393880 68 12895354369604051614 23389318 12 10519989292951089152 270888 7 18342739602744687721 2767999 5 18131347497104000137 2838139 119 17917424328491474680 3004659 81 11671784853730495420 312425 54 16732704943599228649 314194 84 9223229684801667444 3472631 163 18060137664922146589 351380 3 10809344442604410033 4259306 186 10592044660903123299 465052 167 10809346633090381432 474 4 18411699872200174947 5104073 3 17896867945889139714 5718773 13 8790888471239378928 57724786 102 18198062482648923011 59682541 52 16414928452510536588 602551 16 14201396106011335912 633830 44 18413387631455478190 636775 72 17909261726926556384 7226269 152 18272933868993073656 76465 3 8502377728243868630 77188 2 17474955324526859966 7808743 9 18341891926244432491 7970288 3 8214145148542312849 960060 61 12103842367212284050 > 408.25 16.62 2.37 1.17 2.84 0.11 -0.06 -15.63 3.3 -0.65 0.09 0.91 0.03 -0.93 > 852.444 > 234.6 > 2 5 10 $$$$