68795 -OEChem-05072423223D 54 57 0 1 0 0 0 0 0999 V2000 -5.3465 1.4291 0.2440 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7494 1.6209 -1.9413 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8725 -1.1005 1.2534 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0432 1.4720 1.5875 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 2.6225 -0.2975 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 0.5820 -0.0945 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4128 -0.7375 0.3744 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1382 -1.1140 -0.3993 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0738 0.0220 -0.1985 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3259 0.6172 0.8227 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0285 1.7117 0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5831 -1.7154 0.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6530 1.4347 -0.5354 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3237 -0.3363 -0.8443 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7844 -0.8672 0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6014 -2.4729 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5055 0.5540 -1.5840 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7420 -2.8270 -0.5374 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7308 -1.7124 -0.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1060 1.1407 2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3000 -0.4039 -2.3879 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3528 0.7263 -0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8683 -1.9444 0.3612 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4896 0.5036 0.1940 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -0.8617 0.6501 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3632 1.6564 0.4373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1017 -0.6232 1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3686 -1.2156 -1.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1060 0.0596 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8419 1.8517 1.1836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4396 2.6573 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4096 -2.5540 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7691 -2.1330 -0.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0372 2.2016 -0.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6423 -1.0397 0.1885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0958 -1.1726 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3194 -3.2663 -0.1515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 -2.4610 1.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8448 1.5462 -1.9038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7100 0.2514 -2.2673 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 -0.1376 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6236 -3.0098 -1.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0963 -3.7707 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8348 2.2021 2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0382 1.0772 2.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3388 0.5843 2.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4498 -0.9766 -2.7705 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2575 0.5892 -2.8481 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2100 -0.8803 -2.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1331 1.7356 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 2.3364 0.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 2.5272 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1191 -2.9321 0.7337 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6412 2.2236 1.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 51 1 0 0 0 0 2 13 1 0 0 0 0 2 52 1 0 0 0 0 3 25 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 26 2 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 17 1 0 0 0 0 7 8 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 16 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 20 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 23 2 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 26 1 0 0 0 0 M END > 68795 > 0.6 > 1 > 20 1 -0.68 10 0.28 13 0.28 14 0.28 18 0.14 19 -0.28 2 -0.68 22 -0.29 23 -0.14 24 0.03 25 0.54 26 0.71 3 -0.57 4 -0.65 5 -0.57 50 0.15 51 0.4 52 0.4 53 0.15 54 0.5 > 2.4 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 26 anion 5 6 7 10 12 15 rings 6 14 19 22 23 24 25 rings 6 6 7 8 9 11 13 rings 6 8 9 14 16 18 19 rings > 26 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 00010CBB00000001 > 97.8093 > 61.061 > 11132069 177 18260838072745260319 11796584 16 14201407070704120643 12035759 4 10519447193887314710 12390115 104 18196382644025879764 12403259 415 18261673679669742556 12422481 6 18040437651000326101 12553582 1 18115894965388119181 12633257 1 18411695461648284538 12892183 10 18040713688416551698 13140716 1 18335425642669948947 13224815 77 18408610248984394735 13675066 3 17603588517099077213 14178342 30 18336841831242702739 14223421 5 18336828567792777710 14251751 18 13840270341794009977 14289901 80 16917072110038362391 14341114 176 18336827499021108810 14341114 328 18131634482259942465 14787075 74 18060137695429697753 14790565 3 17901959856830704388 14840074 17 17387139869589780892 15163728 17 15193898731250717025 15196674 1 18409730677034382355 15209294 21 18272092712078833889 15238133 3 17417816093522236912 15788980 27 17168145628853421965 15840311 113 17912657796364348297 16752209 62 10375605749746790359 16945 1 18266753380841275727 17349148 13 14201401555755336497 17980427 23 17822294651296942285 1813 80 16298103198622605846 19784866 170 18335989739373817900 19862831 5 11384117427257930815 20511986 3 18337939143979046519 20715895 44 18193271889218088449 20739085 24 18261683605597561388 20871999 31 10303813193808879195 21033648 29 17968646134286258356 21623110 236 18410291436881406905 21756936 100 17986946544017460116 21792934 111 18188216391168047625 21859007 373 17315062261188921821 22182313 1 17969780782999077471 23557571 272 17241330149227038949 23559900 14 18270421415855501934 2838139 119 16916494987062506792 296302 2 18060422413117246847 350125 39 18408888413142505486 392239 28 18411419483860337466 394222 165 16809015564450683156 4340502 62 18343025475936396251 463206 1 12107788531603863848 474 4 18201721721406667706 5104073 3 18408889533469860331 58807428 26 18261107465578515266 6004065 56 18338226172591376101 633830 44 17988368087138033398 7064713 232 18412547612844728273 7808743 9 18124877017699402488 960060 61 8934997071008911330 > 505.72 10.43 2.58 1.54 0.53 0.59 0.3 -4.13 -4.99 1.32 -0.08 -0.28 -0.41 0.07 > 1097.667 > 273.6 > 2 5 10 $$$$