43507950 -OEChem-04192420493D 41 42 0 1 0 0 0 0 0999 V2000 -3.1616 1.4695 -0.9940 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0575 1.8834 1.0456 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6568 -2.2941 -0.5091 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2506 0.1189 0.2201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4677 -1.4621 -0.7638 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6395 -0.0626 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5530 0.6757 0.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1326 -1.5181 -2.2642 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9143 0.5033 -0.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7411 1.9802 0.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1026 1.8078 0.1764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0160 2.5462 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6715 -2.7439 0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9478 0.7213 0.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1433 -0.1017 0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 0.2979 -0.2994 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2133 -1.3033 1.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3468 -0.5041 -0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3502 -2.1053 1.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4171 -1.7059 0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 1.7968 -1.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6400 -1.9635 -0.2512 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9430 -1.0983 -2.8717 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2248 -0.9455 -2.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 -2.5493 -2.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6389 -3.1140 -1.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7813 -0.0319 -0.6575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9578 2.6171 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1560 -0.8239 -0.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0943 2.2505 0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 3.5618 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7040 -1.9120 1.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 -3.3442 1.0417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8083 -3.3769 1.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -1.6270 1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2138 -0.2600 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4053 -3.0404 1.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3019 -2.3311 0.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 2.7577 -2.2723 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1943 1.9399 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4524 1.0679 -2.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 21 1 0 0 0 0 2 14 2 0 0 0 0 3 5 1 0 0 0 0 3 13 1 0 0 0 0 3 26 1 0 0 0 0 4 7 1 0 0 0 0 4 14 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 22 1 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 17 35 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 19 20 2 0 0 0 0 19 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > 43507950 > 0.8 > 3 58 45 34 57 61 41 14 9 8 31 54 37 46 52 25 21 19 51 36 15 43 27 39 49 5 22 60 47 23 50 44 48 33 40 18 42 56 35 26 28 55 6 12 30 13 38 20 16 17 4 7 59 24 11 53 2 29 10 1 32 > 30 1 -0.36 10 -0.15 11 -0.15 12 -0.15 13 0.27 14 0.54 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.28 26 0.36 27 0.15 28 0.15 29 0.37 3 -0.9 30 0.15 31 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.55 5 0.41 6 -0.14 7 0.12 9 -0.15 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 1 4 donor 6 15 16 17 18 19 20 rings 6 6 7 9 10 11 12 rings > 21 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0297E0EE00000003 > 76.4696 > 35.521 > 10366900 7 18266752448548477408 11405975 8 18337953394263796921 11578080 2 17967811605329899092 12236239 1 16056330530487429369 12363563 72 18200323095609126534 12553582 1 17981061721103530802 13224815 77 18059864977479827467 13544592 145 18189048711951781549 13583140 156 18410288137940368006 14251757 17 18335135388937671977 14659021 117 16757484340702401030 14848160 33 18272654523792400094 15375358 24 18336265763926266787 15635459 17 18341905120410657850 15961568 22 17387692953650467196 18186145 218 18261108535346839169 19433438 38 18335700593443182681 200 152 17703794751195837033 20645477 56 18186518813448980061 20645477 70 18130792269485666948 20681677 76 18411136935168228094 20693207 138 18337123314366191207 21033650 10 16878227454723838492 21065201 7 17821725039864932099 21315764 371 15410028734598942383 221490 88 18411707582030253778 22393880 68 18261111846455628366 22943178 12 18408039632540626297 23526113 38 18411973694009089465 23557571 272 18040713705791703653 23558518 356 18340500953846887977 23559900 14 18410285879119840584 23596394 208 18410576197344503804 23598288 3 16701479861374208201 2838139 119 16662360483757610852 2871803 45 18341339980340075952 312423 11 17988099815154560472 312425 83 17241057504534329574 33824 294 18270966864012292274 5104073 3 18342179946862040435 5161694 15 18261109630352282381 5281201 14 18333734619529547877 5283173 99 18334287635445341341 621550 34 18121780792570463393 7399639 24 18050841414695555737 9709674 26 18408040740710812451 9971528 1 13551734284831033744 > 410.47 9.87 2.98 1.41 3.88 0.51 -0.67 1.18 -1.23 -1.95 0.3 0.36 0.22 2.14 > 867.549 > 229.9 > 2 5 10 $$$$