54492898 -OEChem-05092414463D 56 59 0 0 0 0 0 0 0999 V2000 9.9124 -3.1725 -0.8070 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.9523 3.0198 0.5610 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2772 -3.2600 0.3207 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9680 -1.1777 -0.4030 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7256 1.1503 0.1618 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1293 1.5876 0.3570 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5425 -0.3075 0.2186 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 2.0180 -0.3472 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9509 2.8805 -0.8613 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1415 2.4778 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1574 0.0697 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1658 2.6222 0.7266 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5726 0.2639 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0944 0.9462 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4846 1.9084 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8626 -0.5119 0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7285 0.5318 -0.2995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1399 1.7786 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4196 0.8324 -0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -1.7745 0.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1071 0.3065 -0.4562 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7850 -2.0066 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6323 -0.9652 -0.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6626 0.8585 0.4184 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7090 -0.1342 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4346 -1.1972 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9742 -0.0106 0.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6962 -3.5799 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7649 -0.0543 -0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4251 -2.1368 -1.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9647 -0.9501 0.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6902 -2.0132 -0.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8153 3.2712 0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0348 2.6249 -1.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1927 -0.9112 0.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1741 0.0517 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9878 2.5228 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5926 3.6164 0.5570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5717 0.1611 -1.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2286 -0.5112 0.4685 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0577 0.0808 -0.7656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7665 -2.6023 0.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7394 1.1425 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9610 1.6464 1.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7144 2.7217 -1.5066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4672 3.7667 -0.9525 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4710 -1.3454 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2071 0.8112 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0692 -4.6078 1.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5034 -2.9138 1.9666 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8537 -3.5114 2.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7987 -0.4067 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4848 0.3308 -1.7622 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7547 0.7224 -0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1979 -2.9605 -1.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9459 -0.8413 0.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 23 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 14 2 0 0 0 0 7 16 1 0 0 0 0 8 14 1 0 0 0 0 8 18 2 0 0 0 0 9 18 1 0 0 0 0 9 45 1 0 0 0 0 9 46 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 20 2 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 19 24 2 3 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 20 42 1 0 0 0 0 21 23 1 0 0 0 0 21 43 1 0 0 0 0 22 23 2 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 30 1 0 0 0 0 26 47 1 0 0 0 0 27 31 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 32 2 0 0 0 0 30 55 1 0 0 0 0 31 32 1 0 0 0 0 31 56 1 0 0 0 0 M END > 54492898 > 1 > 7 19 11 14 12 5 1 18 23 8 21 4 17 3 6 2 13 15 20 22 10 9 16 > 41 1 -0.18 10 0.37 11 0.37 12 0.3 13 0.3 14 0.72 15 0.62 16 0.31 18 0.41 19 -0.14 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.18 25 0.03 26 -0.15 27 -0.15 28 0.28 29 0.28 3 -0.36 30 -0.15 31 -0.15 32 0.18 4 -0.36 41 0.15 42 0.15 43 0.15 44 0.15 45 0.4 46 0.4 47 0.15 48 0.15 5 -0.84 55 0.15 56 0.15 6 -0.66 7 -0.62 8 -0.62 9 -0.9 > 7.2 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 9 donor 4 5 7 8 14 cation 6 16 17 20 21 22 23 rings 6 25 26 27 30 31 32 rings 6 5 6 10 11 12 13 rings 6 7 8 14 16 17 18 rings > 32 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 033F7EE200000007 > 130.2758 > 45.708 > 10 15 10735880577410415781 10411042 1 18342458111200615880 10677351 14 18334863823031294628 11273773 46 18411418397681990991 11409948 8 18131057227553669298 11411753 3 18339342137295455368 11607047 74 18338520859515646076 11991303 11 14923948993697837672 12013929 94 18342742893844664262 12082328 90 18411696573797245228 12592606 108 18411981335140881006 13248334 5 18124874810292941280 13668630 136 18410291394337837864 13782708 43 18340769337699567145 13811026 1 18411979157566023250 14178184 131 18060133297114993582 14202775 3 18337954619206078771 14216079 64 18342457037236271150 14556957 393 15213302972165244334 15152005 290 18268993095604485921 15183329 4 16660363667382719228 15347591 1 18411983593598567872 15419008 91 18266718265543065728 15510794 2 18342453721679767704 15510800 12 17988653956662840790 18603816 31 17203316858806851767 18643901 69 18187363225378029589 19841028 212 18411135840890532386 20105231 36 18041003968951919507 2026 5 18343300340737691654 20982279 24 17532943921181618251 21130935 74 18199468955673617145 21267235 1 18410292518780986673 212700 22 18411976941453498214 21362267 20 17985262122802469943 23576562 1 14346374453227137103 25025965 108 18059278942632118247 25269216 80 14057010476877329777 2851757 41 18412271640207336302 3004659 81 18187078469146758760 3383291 50 18411135853417511138 437795 150 17458636656736543203 439807 62 18410576193202562804 44426701 170 18118122713175503363 4625314 4 18334855047975310869 504579 68 17167579397191773108 54039377 194 18343023277261261678 5470011 282 18041564745203483028 5718773 13 18412265043300086472 5758199 1 12319735869547442956 58083652 198 15913313702703590312 9831232 110 18339362973188065022 9962374 69 17988630952580697524 999808 66 18341894103882626495 > 617.9 32.82 3.69 0.91 35.81 1.08 -0.08 30.07 4.59 -0.95 -0.46 -0.15 0.35 4 > 1328.65 > 342.2 > 2 5 10 $$$$