61396 -OEChem-04232408003D 50 53 0 0 0 0 0 0 0999 V2000 -3.1671 -2.5928 0.2647 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 -0.1016 0.2892 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 -0.0856 -0.8806 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 0.1192 -0.7749 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5328 0.1339 0.4114 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0608 1.0286 0.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4731 0.9432 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3016 -0.1529 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9256 -1.4005 0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0846 -0.3210 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3146 -1.4844 0.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4492 2.2927 0.2608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2324 2.1247 0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7645 -3.8904 0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2190 3.4561 0.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6079 3.3724 0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6896 -4.9603 0.2503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0498 -0.0342 -0.8545 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5962 1.1983 -0.8420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6846 -1.2161 -0.8410 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7308 0.0679 -0.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9899 1.2494 -0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0783 -1.1649 -0.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9370 0.1852 0.4397 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5824 1.4179 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6714 -0.9966 0.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9761 1.4692 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0650 -0.9451 0.4802 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7173 0.2878 0.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1689 -0.4097 0.1896 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8454 -2.4315 0.2146 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3682 2.4044 0.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -2.4973 0.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3195 2.0831 0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 -4.0363 1.1372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3833 -4.0259 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7338 4.4278 0.2582 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2066 4.2785 0.2108 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -4.8679 -0.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 -4.8828 1.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1415 -5.9571 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0273 2.1241 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1844 -2.1809 -0.8517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4892 2.2149 -0.8073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6470 -2.0912 -0.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0126 2.3432 0.4443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1712 -1.9613 0.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4840 2.4291 0.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6424 -1.8650 0.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8024 0.3277 0.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 14 1 0 0 0 0 1 33 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 18 1 0 0 0 0 4 5 2 0 0 0 0 4 21 1 0 0 0 0 5 24 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 9 11 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 15 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 M END > 61396 > 0.8 > 1 5 9 6 7 2 3 8 4 > 42 1 -0.87 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.37 15 -0.15 16 -0.15 18 0.18 19 -0.15 2 -0.18 20 -0.15 21 0.18 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.18 30 0.15 31 0.15 32 0.15 33 0.4 34 0.15 37 0.15 38 0.15 4 -0.18 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.18 50 0.15 8 0.18 9 0.1 > 6 > 6 1 1 cation 1 1 donor 6 18 19 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 6 7 12 13 15 16 rings 6 6 7 8 9 10 11 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0000EFD400000001 > 93.5657 > 30.474 > 10 15 18201719565886940508 100830 39 18411699872379646528 10299344 5 18040716961914646200 10319926 262 18341883126136109384 10411042 1 17978792639011995955 10835480 77 18201720591951925773 11315181 36 18186519921381529541 12013929 2 18271807857674978924 12013929 94 18191872443181747754 12596602 18 18411135862238683912 13403585 85 18413953884338794441 13673619 4 11819289849102977509 13885169 127 18410009927550284624 13911987 19 16486969558243023501 14251764 18 18259705601575540692 14394314 77 18187928322572979753 14844126 61 18263931097971168235 14849402 71 18115594880472141844 14856354 85 18339084890175604791 14933364 13 18413107256501714520 15021287 119 16732987526345192300 15183329 4 14707206617759504992 15348495 7 18342454893936833944 15461852 350 17632287991172138669 16989713 51 17059200613662626175 17780758 139 18334856151697165455 19611394 137 18201441406614764616 21033648 29 18267881492772573389 21130935 74 18335420154308347938 21150785 3 11095876069565959220 23522609 53 17677919923180868612 23559900 14 18127982897392492863 2838139 119 14908177552075912336 3663271 9 18334572435106008360 4073 2 18409732872337949890 4144715 1 18411990186799452848 4403749 210 18059848528319924278 4938544 92 18412824702717962390 504843 32 16558459868230451332 5104073 3 18267314135987190275 5364581 5 18198619041411855688 58083652 198 15936695942723408700 58260988 114 16081950259980501147 6086070 43 16128358394851697322 636775 72 18130508505825443681 68570916 9 18261394516166256284 9831232 110 18200324221908949886 99344 41 18410008819929270610 9953998 17 18408602565272097296 9981440 41 18263656082935864035 > 571.9 23.78 4.06 0.87 48.19 3.65 0.12 -7.56 -6.97 -9.79 -0.66 0.47 -0.01 0.12 > 1256.541 > 308 > 2 5 10 $$$$