9606504 -OEChem-05211311473D 40 41 0 1 0 0 0 0 0999 V2000 0.0094 2.1308 -0.7527 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 1.9204 -0.3543 O 0 5 0 0 0 0 0 0 0 0 0 0 -5.8596 -0.0274 -0.0782 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2977 1.3404 0.5175 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1604 0.6089 0.5585 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8299 0.6827 -0.1632 N 0 3 0 0 0 0 0 0 0 0 0 0 4.2401 -1.5584 -0.2006 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6402 -0.9183 -0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3317 -0.8664 0.8227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6054 0.5985 -0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7262 1.2897 0.6052 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3719 0.6309 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5992 -1.5705 -1.5917 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0486 1.0831 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1741 0.2447 -0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4076 0.8497 -0.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4440 -1.3107 0.1757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5556 0.0630 -0.0387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 -1.1112 0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1843 -1.8978 0.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6539 -2.1821 0.2800 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3597 -2.6058 0.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2528 -1.3797 -1.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1407 -1.1318 0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7151 -1.0600 1.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 -1.3547 0.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2371 0.8242 -1.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6239 0.9987 -0.3688 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6247 2.3543 0.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1665 1.2014 1.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4039 -0.5614 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2482 -2.0797 -2.3119 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6440 -2.1063 -1.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1035 -0.1540 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4703 1.9226 -0.2936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0745 -1.6083 0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0776 -2.9675 0.4557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2715 -1.9252 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2282 -2.2007 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3563 -3.2258 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 6 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 12 2 0 0 0 0 5 14 1 0 0 0 0 5 34 1 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 12 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 35 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 19 20 2 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 M CHG 2 2 -1 6 1 M END > 9606504 > 0.8 > 5 2 11 7 10 8 3 4 1 6 9 > 21 1 -0.57 11 0.06 12 0.33 14 0.54 15 0.09 16 -0.15 17 -0.14 18 0.13 19 -0.15 2 -0.52 20 -0.15 21 0.14 3 -0.52 34 0.37 35 0.15 36 0.15 37 0.15 4 -0.51 5 -0.37 6 0.91 9 0.06 > 5 > 8 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 4 acceptor 1 5 donor 6 15 16 17 18 19 20 rings 6 7 8 9 10 11 12 rings > 21 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 0092956800000005 > 69.7201 > 40.684 > 10366900 7 15841836659584920298 10835480 77 18342450469810088216 11128504 68 16588030121384735198 11578080 2 13900531142907796649 12236239 1 17022903432595100780 12516196 113 18060416932528240736 12596602 18 14764333968888979166 12616971 3 13551192216612830586 12788726 201 18129660781853201288 13402501 40 18413110554662343822 13533116 47 17632578219102189930 13544592 145 18411982438309283026 13583140 156 16629385016921105387 13675066 3 18343015635992280345 13685833 64 18409452509499039891 13914758 101 15482398543358864089 14251764 18 18342742936002942515 14386348 63 18342460331144111766 14573314 32 18342739606781062221 14617045 38 18410862044740671326 14790565 3 17832706773404996849 14866123 147 17481438075290371066 15042514 8 18191589868851710571 15183329 4 18411417280705690091 15196674 1 18410009948835373010 17349148 13 13398628376793962561 17804303 29 18410855490514848785 17834072 8 18408317779244658823 17844677 252 18410017653843373105 1813 80 17240761804525655532 19141452 34 18341611546685063271 19489759 90 12751239203308980553 200 152 17418371389706656089 20374829 77 18407757028130065114 20645477 70 18131633357600944694 21267235 1 18261678168649122899 21279426 13 18268148647985116325 21521239 73 17987213626600765831 2215653 11 18272929401609348645 23402539 116 18273206513511540965 23557571 272 18261110738818173108 23559900 14 18272081747022644008 239999 70 18413109472768032242 2871803 45 18335421245208539082 3004659 81 18334013861840565730 335352 9 18335699464916329869 4073 2 18187367674895589618 4214541 1 18410291419464284385 4325135 7 18187367649653182868 465052 167 18060423529914291166 5104073 3 18411697698956948834 5283173 99 18337389340229915509 542803 24 16805322202024705778 59755656 215 18336259047362137975 9709674 26 18265052611919459058 > 399.62 14.08 2.13 0.87 0.45 0.23 0.14 1.43 0.76 -0.75 0.18 0.75 0.14 1.17 > 840.853 > 224.5 > 2 5 10 $$$$