68301546 -OEChem-03292408013D 40 42 0 0 0 0 0 0 0999 V2000 2.9200 3.1098 1.1410 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 3.3842 -1.0722 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3093 1.2559 -0.8045 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8766 -3.1026 -0.2467 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7868 0.4587 -0.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8800 1.0848 0.3035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4363 0.6002 -1.4634 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 -0.9385 -0.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8830 -1.7040 -0.0659 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3280 2.6443 -0.6702 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8466 2.5444 0.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9684 0.2967 0.7200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -0.0698 -0.4786 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9676 -1.0864 0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8254 3.2659 0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5776 -1.4435 -0.5603 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9726 0.6819 0.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9991 -3.9052 0.1967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7440 -3.7569 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4271 -2.0657 0.3547 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 0.0599 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0492 -1.3139 1.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0698 -0.0788 -2.2425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0310 1.3438 -2.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0030 -1.4288 -1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8321 0.7510 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8371 -1.6324 0.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7982 4.3441 0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1254 -2.0432 -1.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8158 1.7538 0.5941 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 -3.6154 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1420 -3.8219 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8454 -4.9691 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1720 -3.6028 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 -3.4052 -1.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8895 -4.8412 -0.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6087 -3.1344 0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 0.6454 2.2079 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7741 4.0704 1.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7120 -1.7979 2.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 39 1 0 0 0 0 2 10 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 9 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 6 2 0 0 0 0 5 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 9 2 0 0 0 0 8 25 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 11 15 2 0 0 0 0 12 14 2 0 0 0 0 12 26 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 27 1 0 0 0 0 15 28 1 0 0 0 0 16 20 1 0 0 0 0 16 29 1 0 0 0 0 17 21 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 2 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 21 38 1 0 0 0 0 22 40 1 0 0 0 0 M END > 68301546 > 0.6 > 1 6 3 12 7 5 11 10 9 8 4 2 > 32 1 -0.53 10 0.62 11 0.05 12 -0.15 13 -0.14 14 -0.15 15 -0.14 16 -0.15 17 -0.15 18 0.37 19 0.37 2 -0.57 20 -0.15 21 -0.15 22 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.48 30 0.15 37 0.15 38 0.15 39 0.45 4 -0.84 40 0.15 5 0.12 6 0.03 7 0.44 8 -0.15 9 0.1 > 3 > 6 1 1 donor 1 2 acceptor 1 4 cation 6 13 16 17 20 21 22 rings 6 3 5 6 10 11 15 rings 6 5 6 8 9 12 14 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041232EA00000001 > 80.3267 > 30.47 > 10064457 181 17766001979326792232 10493431 412 17763459921581730232 1100329 8 17042601492623299581 114674 6 18114752619804464251 11582403 64 15950680699868164693 12506688 2 18336832978750603210 12553582 1 18267868289415494686 12788726 201 17114932298078909682 13140716 1 18267860764954025698 13533116 47 18411147948398357227 14178342 30 18194688287774507747 14223421 5 18410291406616455033 14251757 5 17547314210578313094 14363568 33 18340783584581107926 14790565 3 18265905842071137556 14844126 61 17615112300791474690 14863182 85 17973178497340836293 15309172 13 18049999197214979493 15422964 175 18333736814484338349 16945 1 18339908343102105516 19591789 44 18338514270106606348 20028762 73 17768247169460570478 20739085 24 18263367052162652460 21197605 99 17180822164820558707 2255824 54 18046923841854358245 2334 1 18121768697810435780 23558518 356 16325405919276363324 25147074 1 16674137554308271036 2748010 2 18264183942125957036 3084891 72 16969690101825596838 352729 6 17330556440985750646 3737641 26 18338814307742449414 3797600 57 17272024334881843707 392239 28 16906090509901331667 445580 42 17325765881825048890 458136 41 18265345073738815860 6287921 2 18197793286841670091 7097593 13 18341908376470336331 81228 2 17260452683732382304 8809292 202 17618494381615176334 9709674 26 18192699056048397575 9981440 41 17477706526115844584 > 431.05 6.11 5.01 1.17 4.23 0.82 0.04 2.93 2.86 -4.08 -0.55 0.66 -0.19 1.01 > 936.651 > 235 > 2 5 10 $$$$