13714113 -OEChem-04262423403D 54 57 0 0 0 0 0 0 0999 V2000 -9.2222 2.2911 1.1860 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2381 -2.3395 -0.1453 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0081 -1.8959 0.7656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8460 0.6645 0.0852 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2151 -0.0071 -0.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5870 -0.7215 -0.1357 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4699 -0.6319 0.0690 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9043 1.6069 -0.6201 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7861 -0.1626 0.4893 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 3.2178 -0.9643 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8149 0.9704 -0.6327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -1.3770 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1326 0.6569 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5730 -1.6718 -0.5882 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5656 0.3337 -0.2759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9182 -1.1652 0.0506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7755 -0.3097 0.0710 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2127 0.9804 -0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2193 1.8955 -0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 -1.2534 0.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5803 1.3058 -0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1621 -0.1025 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 -0.9377 0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5231 0.3432 0.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9152 0.9420 0.7772 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7724 -1.0880 -0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2874 1.0016 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1443 -1.0284 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9019 0.0164 -0.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5276 -2.7041 -0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3883 1.1701 1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9572 0.9556 -1.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5215 1.9883 -0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2471 -1.5057 1.1175 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5027 -2.1092 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 0.7880 1.1604 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9007 1.3561 -0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5274 -1.5934 -1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8760 -2.6959 -0.3469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3934 0.6209 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4295 -2.2615 0.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9368 2.3003 -0.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4340 3.3569 -1.4965 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8153 3.8444 -1.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4347 1.7099 1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2421 -1.9053 -0.9963 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6224 -1.7905 -1.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9699 0.0511 -0.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7228 -3.2656 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2389 -3.4138 0.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0520 -2.0869 -1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2868 0.4321 2.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8913 2.1036 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4513 1.3729 1.1478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 24 1 0 0 0 0 4 31 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 2 0 0 0 0 7 17 1 0 0 0 0 8 15 1 0 0 0 0 8 19 2 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 40 1 0 0 0 0 10 19 1 0 0 0 0 10 43 1 0 0 0 0 10 44 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 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 18 19 1 0 0 0 0 18 21 2 0 0 0 0 20 23 1 0 0 0 0 20 41 1 0 0 0 0 21 24 1 0 0 0 0 21 42 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 24 2 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 13714113 > 1 > 1 23 29 46 27 55 22 2 33 36 26 5 53 8 54 50 10 57 16 38 28 31 12 13 44 30 19 6 47 15 4 32 41 48 9 21 11 51 40 49 37 42 3 24 25 56 7 52 34 18 39 35 17 45 43 14 20 > 39 1 -0.18 10 -0.9 11 0.37 12 0.37 13 0.3 14 0.3 15 0.72 16 0.69 17 0.31 19 0.41 2 -0.57 20 -0.15 21 -0.15 22 0.12 23 0.08 24 0.08 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 -0.15 3 -0.36 30 0.28 31 0.28 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.4 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 6 -0.66 7 -0.62 8 -0.62 9 -0.55 > 7.2 > 10 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 4 5 7 8 15 cation 6 17 18 20 21 23 24 rings 6 22 25 26 27 28 29 rings 6 5 6 11 12 13 14 rings 6 7 8 15 17 18 19 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00D142C100000001 > 129.2202 > 50.782 > 100830 39 18335981961895706229 10162869 55 18337664317274197759 10209105 3 18192149292468520846 10299344 5 18411136944301507511 10533779 47 18262812778370172139 10580692 12 18408322198697460485 10917259 128 17059221320158720617 11135926 11 18260824887649822999 11181472 205 17703519804822461600 11315181 36 17131837582294573699 11719270 70 17917715699015177206 12089408 11 18202281399122504011 12592606 108 18410291428286600343 13914758 101 18411704275190136209 14251764 18 18411419518193694999 14251764 46 18410854377796409699 14347424 109 18411698816118339436 14444916 359 16298389050508731763 15131766 46 16340862231159993512 15183329 4 18342748429202998981 15301273 46 16081083779855174575 15347591 1 18118971531665909963 15419008 47 16660354892590747341 15461852 350 16988559143662431783 1577012 14 18340207495894960407 15840311 113 17968380143299594469 16120349 18 18340200895211221360 18335252 98 10592046873481427853 19301679 30 17916026764125452766 20105231 36 16008752398895247987 20554085 129 15985099691489175854 21130935 74 18337954609665980931 21267235 1 18334858278212392118 21315763 28 18409729582534860813 21591340 7 18342454847061640503 21792934 111 18411128143434003032 23569917 315 18409453622450483671 249057 25 18201733850769319617 249057 3 18187646937494455575 3178227 256 17676487250728431410 335352 9 18408324418731413743 397830 11 16154850114153440265 4073 2 17750519657353833810 437795 160 17560506409266259895 6009941 240 17530970207202944067 6691757 9 17346605214075861399 99344 41 18343021086485796255 > 592.34 31.79 2.41 0.89 27.35 0.23 -0.08 3.01 -6.87 -1.69 0.21 0.03 0.27 -2.04 > 1271.739 > 327.7 > 2 5 10 $$$$