57215467 -OEChem-05072407513D 48 50 0 1 0 0 0 0 0999 V2000 3.8478 -0.0015 0.1598 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8743 -1.3329 -0.0201 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4493 -0.0095 -0.2686 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3882 -0.3662 0.2900 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6642 1.0769 0.4779 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1850 1.0430 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4747 -1.4023 -0.4442 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5902 -1.0916 -0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 1.3024 -0.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8370 -0.4303 -0.1884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0436 -1.1279 -0.0137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9138 1.3445 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7350 0.2118 -0.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7856 0.1798 0.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2154 0.1388 0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7375 1.2039 -0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0164 -0.9645 0.6597 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0608 1.1658 -0.8080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3396 -1.0027 0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8618 0.0625 -0.5137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3984 0.1926 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3564 -0.6112 1.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0080 2.0857 0.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7644 0.9512 1.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0741 1.3565 -0.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3563 1.7728 0.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1019 -2.4119 -0.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 -1.2635 -1.5307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 -1.5324 0.9789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5654 -0.9859 -1.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1677 -2.0733 -0.2460 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 2.1169 0.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4271 1.5345 -1.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1256 -1.4780 -0.3472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9450 0.0666 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 -1.9176 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -1.3793 1.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9372 1.2674 1.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3657 2.3079 0.1025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8569 0.3829 -1.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 0.1971 0.1991 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7049 -0.3541 1.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5160 1.2201 1.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1226 2.0681 -0.6055 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6204 -1.8012 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4673 1.9949 -1.3798 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9633 -1.8620 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8920 0.0326 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 29 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 22 1 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 14 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 16 2 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 17 19 2 0 0 0 0 17 45 1 0 0 0 0 18 20 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 M END > 57215467 > 0.8 > 1 64 53 54 84 50 46 59 69 62 71 58 77 81 12 91 78 75 52 94 11 82 93 16 73 15 26 90 63 47 89 36 49 30 9 21 17 72 79 2 39 83 13 57 68 18 27 55 42 87 40 19 92 32 34 14 74 43 35 85 22 24 86 33 20 88 48 8 66 3 67 7 41 70 5 10 56 38 51 45 60 80 44 29 28 37 25 76 4 65 23 6 61 31 > 19 1 -0.81 14 0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.9 20 -0.15 29 0.36 3 0.54 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 7 0.27 8 0.27 9 0.27 > 6.4 > 6 1 1 cation 1 2 cation 1 2 donor 6 1 8 9 11 12 13 rings 6 15 16 17 18 19 20 rings 6 2 3 4 5 6 7 rings > 20 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 036909EB00000001 > 28.6005 > 30.481 > 10 15 18334570291828046576 10087517 78 17167858630818275637 10638233 991 16343703269920258424 11315181 36 18343586248826844745 11719270 70 18342735191850620182 12091667 2 17894633660777994131 12166972 35 18271809055354442841 12236239 1 17632298960597356515 12516196 113 18272651255185287273 13288520 33 12319734774652093697 13533116 47 14332859149556932758 14123256 10 17703790323031573265 14170010 4 18343300396592995032 14251752 14 18409444773830104575 14251757 52 17167872997684093948 14251764 18 17846501439591764360 14251764 46 17489870440443452050 14933364 13 18408041814294439309 15183329 4 18187363199217835665 15849732 13 18411701002061125132 18681886 176 18343013432716177763 19489759 90 17675926495724831121 200 152 17918274238875337921 20157964 124 18343867719286963838 20281389 69 18335419079901579960 21150785 3 17131829893337736541 21236236 1 18272373014762361113 21267235 1 18272097092734544146 21315763 129 18259987084905056037 21315763 28 18409446981474956212 21521721 280 17775286101272263586 21709351 56 18334571378454408773 220451 1 14405189456221180029 22224240 67 14779546820529497864 23035841 295 12535348995604511517 23081809 10 16917074321508825843 23402539 116 17749107798951411719 23536379 177 18259984864031923745 23559900 14 18339075003936414305 300161 21 18201996655744142398 3004659 81 18334014978341905274 3014965 18 18336262345586284834 335352 9 18343024394311571686 34797466 226 15123512540720964296 3545911 37 18343865532805816235 4073 2 17894918485423468954 4325135 7 18343580764063891631 4340502 62 17240479209063789946 4463277 17 18409729564690476732 542803 24 15140962855162662515 59755656 215 18334576815303152622 59755656 520 17967526900554112235 8209 1 18410575088958046220 > 401.63 20.15 1.46 0.79 3.56 0.02 -0.01 1.13 1.72 -0.57 0.06 0.45 0.03 0.9 > 827.075 > 227.1 > 2 5 10 $$$$