647027 -OEChem-03282405483D 30 33 0 0 0 0 0 0 0999 V2000 2.9697 -0.0010 -1.0487 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 1.2292 0.3445 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6196 -1.2291 0.3469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 0.0005 0.7359 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4587 -0.0001 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 1.2180 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -1.2180 0.1733 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8604 -0.0001 -0.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7701 0.0005 0.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 2.4233 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4614 -2.4235 0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5386 1.2225 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5382 -1.2228 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8418 2.4263 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 -2.4264 -0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9476 0.0014 0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9633 0.0002 -0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3171 -0.0011 -1.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3316 0.0016 1.8345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0849 2.1197 0.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0846 -2.1193 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9347 3.3734 0.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9344 -3.3735 0.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6148 1.2480 -0.3911 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6143 -1.2484 -0.3927 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3743 3.3684 -0.2468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3735 -3.3685 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0727 0.0026 2.0480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 0.0005 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6540 -0.0022 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 20 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 21 1 0 0 0 0 4 9 1 0 0 0 0 4 19 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 2 0 0 0 0 6 10 2 0 0 0 0 7 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 14 2 0 0 0 0 12 24 1 0 0 0 0 13 15 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 2 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 M END > 647027 > 0.6 > 1 4 3 2 > 27 1 -0.28 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.01 2 -0.87 20 0.4 21 0.4 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.87 30 0.15 4 0.92 6 0.1 7 0.1 9 -0.04 > 1.6 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 5 1 9 16 17 18 rings 6 2 3 4 5 6 7 rings 6 5 6 8 10 12 14 rings 6 5 7 8 11 13 15 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009DF7300000001 > 58.1417 > 45.798 > 10062212 137 18187075144356482762 10319926 262 18197752515539374474 10411042 1 18050003591320425371 10493431 412 18269845207723678993 10498660 4 18409163286095462948 10616163 171 18410856564236002406 10967382 1 18267016151208882449 11132069 177 18412824676874234072 12173636 292 18266171725957393613 12186901 62 18412549794667048118 12236239 1 17749105587285840906 12390115 104 18057054506096948657 12403814 3 17386002841295813373 12553582 1 18265325286893574891 13140716 1 18266743669851439993 13862211 1 18338792425153244507 14386348 63 17703794730137491478 14790565 3 18124884447698120649 15042514 8 18336833073799332475 15375358 24 17988918964402517900 15669948 3 18408315584047106050 15961568 22 18120647187951987476 16752209 62 18336815455389654179 16945 1 18410564094321771073 17357779 13 18128238164315057631 17804303 29 18341894138379469337 17870717 6 18200611219448029686 18186145 218 17988926639372036648 19141452 34 17774445018054086759 20510252 161 18343582932225908089 20871999 31 18411141354942835252 21029758 27 18187933945037772923 21065201 7 18412823578059094554 21267235 1 18337397140180480523 21634736 98 18189899905724030628 22094290 60 18411138060460287034 2297311 6 18340780324394735038 23175994 123 17060342941397193681 2334 1 17977942720089691923 23402539 116 18410285913606101534 23419403 2 17201905128187896777 23557571 272 18272091625826790720 23559900 14 18272370829092745510 2748010 2 18051397759152286297 2838139 119 16299488497701338533 3268164 11 18412254047545596716 4175511 318 18041272188873401925 4214541 1 18410855439281118304 474 4 17240208724865781890 5104073 3 18411696604310059040 559249 180 18263358097778267802 573450 72 18261380131993559082 67856867 119 18188488099294350116 77492 1 17676201368993851602 9709674 26 18271811198690452694 > 354.6 8.26 2.45 0.85 9.49 0 0.09 0 1.24 -3.5 0.03 0.76 0 0 > 803.922 > 185.5 > 2 5 10 $$$$