54703780 -OEChem-05072421533D 63 67 0 1 0 0 0 0 0999 V2000 -0.5528 1.1381 2.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6603 -0.8023 -1.6551 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1209 -2.4723 -0.2670 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3819 0.6102 0.0347 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9899 -0.5243 -0.2304 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -1.4223 0.2495 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0357 0.9786 -0.4021 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5566 -0.8469 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3927 1.2596 -0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -1.2490 0.5003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8072 0.9272 -0.3273 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0134 0.2307 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1832 2.4768 -0.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2813 -1.0632 -0.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8646 -0.7059 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2435 0.3291 1.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0590 3.1023 -1.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 3.2295 0.6392 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0514 -1.2798 1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2790 -0.4372 2.3315 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3464 -0.3265 0.2832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5035 -2.3369 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7054 -2.3436 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2601 4.4807 -1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2903 4.6078 0.7131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -2.0738 2.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5855 5.2333 -0.1743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6338 -0.8636 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7907 -2.8741 -0.7628 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0687 -1.7692 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8559 -2.1375 -0.2446 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5062 -0.6404 -1.4155 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9179 -0.6504 -1.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2425 -1.7847 -0.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 0.7331 -1.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4211 -1.2252 -1.0314 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8426 -1.3745 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3259 2.3503 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2880 0.9247 -1.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 -2.3345 0.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0310 -1.0260 1.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 1.3933 0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5193 1.3588 -1.0420 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5921 2.5273 -1.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1713 2.7821 1.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4292 -0.3241 3.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 0.6623 0.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -2.9211 -1.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7612 -3.3099 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -2.5570 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9424 4.9678 -1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8129 5.1938 1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1238 -1.7441 2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0876 -1.9422 3.4003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0202 -3.1476 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7427 6.3064 -0.1162 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4629 -0.2916 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9644 -3.8647 -1.1729 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9040 1.0374 3.4617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8582 -2.5558 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8871 0.0987 -1.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6120 0.0780 -1.7082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1751 -2.2210 -0.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 59 1 0 0 0 0 2 15 2 0 0 0 0 3 30 1 0 0 0 0 3 34 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 15 1 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 15 1 0 0 0 0 12 16 2 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 16 20 1 0 0 0 0 17 24 1 0 0 0 0 17 44 1 0 0 0 0 18 25 2 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 26 1 0 0 0 0 20 46 1 0 0 0 0 21 28 1 0 0 0 0 21 47 1 0 0 0 0 22 29 2 0 0 0 0 22 48 1 0 0 0 0 23 30 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 27 2 0 0 0 0 24 51 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 56 1 0 0 0 0 28 31 2 0 0 0 0 28 57 1 0 0 0 0 29 31 1 0 0 0 0 29 58 1 0 0 0 0 30 32 2 0 0 0 0 31 60 1 0 0 0 0 32 33 1 0 0 0 0 32 61 1 0 0 0 0 33 34 2 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 M END > 54703780 > 1 > 1 58 20 63 68 47 35 29 60 31 48 19 14 21 30 25 26 40 66 22 62 59 23 10 57 56 33 18 54 61 39 51 24 69 50 52 67 36 6 65 12 7 32 53 55 34 16 37 11 28 64 42 13 8 38 41 15 17 46 27 2 9 4 49 45 43 44 5 3 > 49 1 -0.53 10 0.37 11 0.37 12 -0.12 13 -0.14 14 0.1 15 0.62 16 0.08 17 -0.15 18 -0.15 19 -0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.48 24 -0.15 25 -0.15 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.28 30 -0.04 31 -0.15 32 -0.15 33 -0.15 34 -0.01 4 -0.81 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.84 51 0.15 52 0.15 56 0.15 57 0.15 58 0.15 59 0.45 6 -0.47 60 0.15 61 0.15 62 0.15 63 0.15 7 0.55 8 0.27 9 0.27 > 7.2 > 10 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 5 3 30 32 33 34 rings 6 13 17 18 24 25 27 rings 6 14 21 22 28 29 31 rings 6 4 5 8 9 10 11 rings 6 6 12 15 16 19 20 rings > 34 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B6A400000001 > 105.6403 > 50.75 > 10 15 13326851141558764958 10411042 1 18411417323608072164 10674148 151 17967524662917550023 11115154 58 18335697235612388893 11297750 10 18342725317863361808 11331351 85 18059852887579769821 11578080 2 17988627632170792185 11720765 8 18268987760352777177 11991303 11 17827083900604538476 12166972 35 18130786832532077035 12633046 712 17825694367399552715 12760667 363 18335707121904229302 12788726 201 18116704136778364209 13590594 115 18408608076454259537 13631057 29 18335700495465783434 13726171 33 13769026271140487447 14068700 675 17988924500662965489 14117953 113 18343863312181650711 14340393 91 18334853896781663876 14347332 77 18410578345429467222 14556957 393 18187944854086128076 15021287 119 18339940281122205113 15064981 194 18197787601065093396 15131766 46 14856733627715708044 15183329 4 17022896852410259035 15198563 99 18338232657042739652 15439362 3 17977661245182397493 15927050 60 17832144918193027722 15975801 100 16806993344062448237 16087824 20 18266173934562815445 16992727 255 17750225916552120789 17899979 19 18339081609247936156 17980427 23 17845951709616440361 1813 80 18200048333549865524 20238998 120 18341608230960274329 20771845 65 18131069393887659265 21304303 172 18271810090694606049 2132832 1 17988089997286960505 21424621 283 8214146257044509510 21583282 1 18196371653157253372 21703447 108 18410281528845776504 22224240 67 9727636116180518839 23559900 14 18194113239183238459 244849 19 17680431345177194329 24771750 20 17177725918132036332 255183 313 17981065028112876489 283562 15 18262236612754576362 3004659 81 17968089841769542046 3103668 31 18189326888953493301 4046055 4 18335708200126377972 437815 12 18335700563689544199 4403749 210 10447920668809046519 4408954 87 17268097670081263249 508180 173 18187640324110334201 5219985 9 18272087214293926150 5969126 39 18410571756358947308 6695519 79 16611689713254898123 6697151 62 18264756813711872531 6698420 124 17409655351145206232 70251023 43 18410291415559609800 > 667.15 17.74 5.17 1.67 16.49 9.32 1.02 -23.67 -5.35 -1.41 -0.65 -2.29 -0.24 0.8 > 1458.066 > 361.1 > 2 5 10 $$$$