439450 -OEChem-03112020353D 53 55 0 1 0 0 0 0 0999 V2000 1.6165 3.2940 -0.1126 P 0 0 2 0 0 0 0 0 0 0 0 0 3.2450 -1.9314 1.5144 P 0 0 2 0 0 0 0 0 0 0 0 0 4.3733 2.2870 -0.3117 P 0 0 0 0 0 0 0 0 0 0 0 0 4.3132 -3.0019 -1.0088 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.7249 -0.2343 -1.0754 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 2.4654 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9081 1.9200 1.5474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3609 -0.7903 0.7824 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7618 2.1673 -0.2924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8589 3.8318 1.3938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6376 4.3659 -1.1635 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4817 -3.0545 0.3760 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2135 -2.6486 2.5337 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 -1.4331 2.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0138 -2.4205 0.0519 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8539 0.7941 -0.7022 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6615 3.1402 -1.6537 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 2.8466 0.9437 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8451 -2.8429 -0.5185 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2417 -4.5275 -1.5376 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8407 -1.9640 -1.9837 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9297 -0.5048 -0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8447 0.9936 -0.2978 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0669 -2.4301 -0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9710 -0.1108 -0.1363 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7961 2.2316 -0.3311 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2162 1.1813 0.5912 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2055 0.8311 0.9844 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7935 0.4069 -0.3528 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5341 0.1205 -0.4579 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1480 -1.1385 0.1381 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2475 -0.1985 -0.2211 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8692 -1.8763 -0.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9312 -1.3732 -0.1026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3797 -1.3776 -0.0533 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2373 0.9813 -0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 1.2008 1.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2116 -0.0012 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 1.2652 -0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 0.5066 -1.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3361 -1.8729 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4674 -1.6074 0.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4102 2.2148 2.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9319 -2.4157 -0.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3400 1.8698 -0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5782 4.4787 1.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5620 -3.2942 3.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8020 2.3594 -0.3071 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2223 3.0631 -0.4184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8126 0.5867 -0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5801 3.4243 -1.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5470 -2.7061 -1.1901 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6081 -4.7411 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 1 11 2 0 0 0 0 2 8 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 2 14 2 0 0 0 0 3 9 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 18 2 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 4 21 2 0 0 0 0 5 29 1 0 0 0 0 5 30 1 0 0 0 0 6 27 1 0 0 0 0 7 28 1 0 0 0 0 7 43 1 0 0 0 0 8 31 1 0 0 0 0 10 46 1 0 0 0 0 13 47 1 0 0 0 0 15 35 2 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 19 52 1 0 0 0 0 20 53 1 0 0 0 0 22 29 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 32 1 0 0 0 0 23 36 1 0 0 0 0 23 45 1 0 0 0 0 24 33 2 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 25 36 2 0 0 0 0 26 36 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 27 28 1 0 0 0 0 27 30 1 0 0 0 0 27 37 1 0 0 0 0 28 29 1 0 0 0 0 28 38 1 0 0 0 0 29 39 1 0 0 0 0 30 31 1 0 0 0 0 30 40 1 0 0 0 0 31 41 1 0 0 0 0 31 42 1 0 0 0 0 32 34 2 0 0 0 0 33 44 1 0 0 0 0 34 35 1 0 0 0 0 M END > 439450 > 1.2 > 1 19 14 47 44 37 33 20 43 46 38 36 32 9 27 6 13 24 29 18 40 42 51 7 35 31 3 48 49 26 23 39 41 11 28 22 17 50 8 15 16 12 10 25 4 34 5 2 30 21 45 > 47 1 1.51 10 -0.77 11 -0.7 12 -0.54 13 -0.77 14 -0.7 15 -0.57 16 -0.77 17 -0.77 18 -0.7 19 -0.77 2 1.51 20 -0.77 21 -0.7 22 0.05 23 -0.53 24 -0.57 25 -0.66 26 -0.85 27 0.28 28 0.28 29 0.54 3 1.51 30 0.28 31 0.28 32 -0.07 33 0.04 34 0.14 35 0.87 36 0.55 4 1.51 43 0.4 44 0.15 45 0.4 46 0.5 47 0.5 48 0.4 49 0.4 5 -0.56 50 0.5 51 0.5 52 0.5 53 0.5 6 -0.55 7 -0.68 8 -0.55 9 -0.54 > 11 > 23 1 10 acceptor 1 11 acceptor 1 13 acceptor 1 14 acceptor 1 15 acceptor 1 16 acceptor 1 17 acceptor 1 18 acceptor 1 19 acceptor 1 20 acceptor 1 21 acceptor 1 23 donor 1 25 donor 1 26 donor 1 5 acceptor 1 7 acceptor 1 7 donor 3 22 24 33 cation 4 3 16 17 18 anion 4 4 19 20 21 anion 5 22 24 32 33 34 rings 5 5 27 28 29 30 rings 6 23 25 32 34 35 36 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0006B49A00000001 > -24.4794 > 117.078 > 10554248 39 18339909451694155541 11135609 187 18193001645649656124 12107183 9 18264764360460204185 12788726 201 17827359877933062419 131258 43 17774738467720826470 13692114 37 17835510897043393562 15183329 4 18338803432969950981 15664445 248 18337671915024332562 15927050 60 18126002921252853414 16112460 7 18341625763570431409 1813 80 18339921515540007274 19026451 147 18334857174326903202 19315092 285 16156492561297627562 21781055 127 17202499818851643913 23559900 14 18343297038160450595 244849 19 17750535008094308321 255183 451 18271535187017878334 3004659 81 18333733481221023295 3411729 13 18335699498600899620 4058900 60 17825397524666606852 4073 2 17968381272780826651 4144715 1 18335425673414494171 5104073 3 18409169940022730193 5265222 85 17760096511512873580 59755656 215 18341056331757031549 70251023 43 18266465308947863522 > 631.58 16.27 5.26 1.45 22.22 1.08 -0.46 -5.67 2.47 -8.62 0.85 -2.39 -0.57 0.11 > 1277.293 > 371.7 > 2 5 10 $$$$