49851276 -OEChem-04232422513D 69 73 0 0 0 0 0 0 0999 V2000 3.6624 0.9995 -0.9895 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6211 1.1558 1.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2540 -0.4575 0.7047 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0792 0.2576 0.5769 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.5273 -0.4120 0.1912 N 0 0 0 0 0 0 0 0 0 0 0 0 -10.9217 -1.5993 -0.9304 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6490 -0.5774 0.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 -1.2782 -1.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8569 -1.6592 0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8202 0.6813 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7814 -1.1463 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3719 -1.5254 1.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3355 0.8057 0.3926 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9650 -2.2211 -0.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9287 0.1075 -1.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5184 -0.2717 0.9944 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3484 0.3380 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8934 0.9087 0.1638 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2935 0.7097 0.8693 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9107 1.7491 -0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4631 1.3513 0.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2590 2.3905 -1.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.1918 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6699 -0.7690 1.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4621 -1.2925 -0.9824 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2789 -0.4635 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.9750 -0.7249 0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.7744 -1.2449 -1.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2133 0.3998 0.2762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 0.3530 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8381 1.2435 0.4099 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3468 -1.6832 -2.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3588 -2.3340 1.6469 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2969 1.6671 0.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2930 -2.1280 -1.1496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2870 -0.5145 -1.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8960 -2.5150 1.3169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2830 -1.1486 2.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8664 1.5267 -0.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2467 1.2335 1.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 -3.2183 -0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0198 -2.3392 -0.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4479 0.7862 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9829 0.0307 -1.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4619 0.1340 2.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5830 -0.3552 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 -0.9745 1.5098 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 -0.3388 1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3146 0.0555 1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7890 1.9540 -1.5449 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2449 3.0501 -2.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5349 -1.7688 1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7537 -0.0583 1.8732 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6615 -0.9836 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2542 -2.3289 -0.6834 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9273 -1.4945 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4369 -0.0542 1.9561 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3267 2.7318 -0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.1955 0.3044 -0.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8009 -1.0485 0.8863 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7185 -1.9512 -2.6047 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9216 -0.2474 -2.2023 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0221 0.0639 -0.7487 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5645 1.4377 0.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0512 0.6673 2.0881 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5218 -0.6772 1.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7814 -1.4996 -1.4691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1781 2.2858 0.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7005 0.9065 -0.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 21 1 0 0 0 0 2 31 1 0 0 0 0 3 7 1 0 0 0 0 3 17 1 0 0 0 0 3 47 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 4 48 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 6 67 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 32 1 0 0 0 0 9 12 1 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 10 34 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 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 51 1 0 0 0 0 23 58 1 0 0 0 0 24 27 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 28 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 68 1 0 0 0 0 31 69 1 0 0 0 0 M END > 49851276 > 1.4 > 2 77 9 37 21 74 71 52 68 72 18 31 64 10 47 38 22 43 78 13 8 23 53 11 70 25 62 35 14 32 7 3 16 19 75 48 56 76 5 50 17 79 40 36 61 24 58 66 1 59 57 63 34 39 29 12 26 33 42 30 4 65 60 46 41 55 54 20 69 44 28 45 51 27 6 49 15 73 67 > 27 1 -0.57 17 0.69 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 0.27 25 0.27 26 0.27 27 0.27 28 0.27 3 -0.73 31 0.28 4 -0.55 47 0.37 48 0.37 49 0.15 5 -0.81 50 0.15 51 0.15 58 0.15 6 -0.9 67 0.36 7 0.3 > 12.4 > 13 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 cation 1 6 cation 1 6 donor 6 18 19 20 21 22 23 rings 6 5 6 24 25 27 28 rings 6 7 8 10 11 13 15 rings 6 7 8 9 11 12 14 rings 6 7 9 10 12 13 16 rings 6 8 9 10 14 15 16 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8AB8C00000002 > 77.808 > 78.56 > 10 15 14333410038878423129 10029044 110 10953743296370119359 10076449 9 17603584132681500845 10533779 47 14261363426934708764 10625338 86 10880001238150521099 106641 1 15626506103588827689 11061554 47 11314306174326142359 11181472 205 12468626201645773860 11408170 108 18343309133105276383 11411753 3 15793160275234057097 11534866 41 16845298220086583478 11966995 178 10952056654555705068 12089408 11 18412831274450760497 12522641 24 18059855116937244640 12539745 222 17846221021620763985 13008946 335 13039188117628081509 13617811 41 17022903450324076860 14150022 121 15266792031456168305 14344974 52 12829495874802576233 14428016 86 9439409034274030329 150020 25 16008753532930280037 15065858 18 18131067113397174649 15183329 4 13118288057950789500 15198563 99 15864349091079843311 15247644 1 18342739602608310814 15347590 135 14620521108299200055 15350500 16 18411419518990481389 15392192 104 17203895171678877268 15510794 2 18131070412143067377 155225 1 7997975670518596987 15690457 1 18342457041119788433 15706992 2 9655575249514492401 15979999 66 16950567700892053829 16728433 281 14780086591108893671 16991971 28 18187368735689220801 1754908 1 16200432472815845355 1754911 235 13840265897241089555 1818759 1 18342741823701605155 19302320 297 13254790256968870498 20105231 36 17346607344399966630 2026 5 18339080389588305639 20505436 4 8935002538978130465 21095123 293 8286207154371327831 212700 22 18410293618778320555 21362857 166 17822860763201718422 21792961 116 16370727015996622289 21895431 317 18340483374567143027 232437 2 18201721756568116387 23389318 12 17968105226563812676 23576562 1 15213880345025091247 24893992 56 10375859776431251565 249057 3 17603871139364851611 3092352 35 18272090471599160374 3178227 256 14549016584956105857 3633792 109 13406792208018513504 3711267 37 9079121081433695003 3991529 128 13110959859674109370 4339292 15 18260824878025471848 4516262 110 8934732072318402705 4760202 170 14129349515463752470 54039377 194 18335419072150227525 5470011 282 16877668975868113502 57303763 39 16987992937506563430 5758199 1 11095884856947928837 58083652 198 17749683959982610201 59682541 35 14764629720690084777 6081469 158 17313103055494229165 6126387 218 18273217474758710521 6201320 82 12036264154790485231 9663363 56 16950280724679076376 9937071 3 18411989061708373819 9953998 17 13830128408892045941 9962374 69 18202278147864013485 > 606.3 42.21 2.01 1.42 81.22 0.28 0.32 -29.48 4.21 -0.63 0.54 0.13 -0.23 -1.36 > 1286.258 > 331 > 2 5 10 $$$$