60167818 -OEChem-04262416073D 52 56 0 0 0 0 0 0 0999 V2000 0.1672 -1.1232 -0.8152 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3701 -1.4825 -2.3023 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -2.9968 -1.9184 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0932 2.4479 1.5508 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7640 0.2559 1.0204 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4717 -0.1409 -0.6330 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0345 -1.3767 -1.1266 N 0 0 0 0 0 0 0 0 0 0 0 0 6.8916 0.8680 -0.9446 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9150 1.5747 0.7958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8169 2.1085 -0.1205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1456 1.9779 2.5081 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1242 1.5493 1.8264 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5969 1.1828 -0.8325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5622 -0.5324 0.2825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4341 -1.9511 0.4908 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5328 -2.7103 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9565 3.4904 -0.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5844 0.2402 1.9684 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8418 2.4608 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4798 0.7541 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5111 1.6794 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7623 -0.1573 1.3358 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0197 2.0632 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2286 -2.5650 1.4590 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8777 3.9588 -1.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6558 3.0521 -1.9801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4262 -4.0832 -0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6659 -2.0876 -1.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7020 0.3416 -0.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1221 -3.9380 1.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -4.6972 0.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9078 -0.9566 -0.5148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7386 1.2193 -0.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9713 -0.4264 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5640 1.1801 3.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1007 2.7933 3.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9063 3.3610 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3800 4.2344 0.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0370 -0.4795 2.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4977 3.4848 0.9332 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 0.9905 -2.3282 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0973 -1.1794 1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5365 2.7978 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9362 -1.9883 2.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9909 5.0254 -1.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 3.4094 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 -4.6963 -0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7408 -4.4161 2.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1382 -5.7662 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1622 -1.7376 -0.4046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 2.2614 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8867 -0.7362 -1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 28 1 0 0 0 0 3 28 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 13 1 0 0 0 0 6 14 2 0 0 0 0 7 32 2 0 0 0 0 7 34 1 0 0 0 0 8 33 1 0 0 0 0 8 34 2 0 0 0 0 9 10 1 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 12 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 21 2 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 24 2 0 0 0 0 16 27 2 0 0 0 0 16 28 1 0 0 0 0 17 25 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 20 29 1 0 0 0 0 21 26 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 30 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 27 31 1 0 0 0 0 27 47 1 0 0 0 0 29 32 1 0 0 0 0 29 33 2 0 0 0 0 30 31 2 0 0 0 0 30 48 1 0 0 0 0 31 49 1 0 0 0 0 32 50 1 0 0 0 0 33 51 1 0 0 0 0 34 52 1 0 0 0 0 M END > 60167818 > 0.8 > 1 53 4 61 40 35 55 39 17 38 21 13 23 65 48 64 47 58 37 59 26 46 12 57 7 31 6 8 62 68 5 42 49 27 54 16 66 44 32 3 20 45 28 14 50 29 24 2 67 34 10 43 22 25 41 60 51 11 9 36 18 30 56 33 52 19 15 63 > 46 1 -0.34 11 0.51 12 -0.14 13 0.31 14 0.62 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.34 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 30 -0.15 31 -0.15 32 0.16 33 0.16 34 0.47 37 0.4 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 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 -0.62 50 0.15 51 0.15 52 0.15 6 -0.62 7 -0.62 8 -0.62 9 0.41 > 6 > 10 1 4 donor 1 7 acceptor 3 4 5 9 cation 3 5 6 14 cation 3 7 8 34 cation 6 10 13 17 21 25 26 rings 6 12 18 19 20 22 23 rings 6 15 16 24 27 30 31 rings 6 5 6 9 10 13 14 rings 6 7 8 29 32 33 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0396168A00000001 > 113.8825 > 50.921 > 10010297 198 16031566538832867378 10290309 65 18340498776710295478 105312 117 18262236616595993101 10675989 125 17547290008485059576 107951 10 18334292029207148803 11399939 17 16610286735923211003 11607047 141 16671367859101827859 11621639 254 17244734447959911196 11991303 11 18333449820337638967 12788726 201 17896306077946093875 13257819 37 18261945268233169725 133893 2 17550654523262319401 13690498 29 18263371454688364186 13785724 45 17686626049581506227 13941206 138 18263641762607660995 14068700 675 15359696507084163545 14114211 68 18121486961516635149 14251757 5 18412545414285754752 15163728 17 18044933468368612797 16067689 391 16553722992588571278 16067689 68 12102740554458263916 19958102 18 18269276760301308844 20775438 99 16480727784918445941 21133410 230 18263385654304347723 22393880 68 18334290994378792512 22849339 104 18408316705223331473 23366157 5 17470425354606536649 24771750 20 17617645572104424965 3298306 158 18198605667220798893 3383291 50 17917981780913410215 340366 18 18334016090327829492 3737641 26 17838061759892937920 4015057 19 17060041679902296320 4058900 60 18049162168408649681 4394409 98 17756982312320190906 4409770 3 18413112774812081323 44802255 64 18114468851198457988 484985 159 18129961042948176003 508706 21 18340481261490140966 513202 73 18190752014266597339 5265222 85 18410291380736453309 6009941 240 18409730647813493958 6898599 12 18259988180079583436 70634741 139 18270130119027471992 > 652.98 12.37 5.63 2.09 25.23 3.99 -0.2 -4.21 6.88 -9.38 -0.05 -0.45 -0.31 3.41 > 1468.501 > 343.8 > 2 5 10 $$$$