69852472 -OEChem-05082411533D 56 59 0 0 0 0 0 0 0999 V2000 -2.5471 -1.9335 -1.4730 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6703 -1.9265 0.4342 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5522 1.4142 -0.0949 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7883 0.8063 0.3289 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -0.9156 0.5064 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9567 0.0999 0.9940 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6448 3.5527 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9357 2.5613 -1.5578 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8634 2.8926 0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3417 1.9780 -1.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2677 2.3026 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5262 0.4173 0.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1404 -0.9030 -0.1274 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1125 -1.8875 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7709 -1.2913 -0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7059 -0.1786 0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4221 -1.5267 0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4111 -1.1726 0.4884 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1524 -1.8865 -0.5692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3970 -0.7119 1.5278 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3320 -1.6794 0.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7473 -1.5878 -0.7502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 -2.0359 -0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5238 -2.1400 -0.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7685 -0.9654 1.5097 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8765 -0.1427 -0.3336 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9065 0.8442 -1.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0264 2.1652 -0.8885 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0723 1.3957 1.3615 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1116 2.4547 0.4688 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2998 4.4268 -0.5352 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6122 3.9104 -0.5154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1994 1.7484 -1.5211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8225 3.0539 -2.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7014 3.6234 1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1199 2.0985 1.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0924 2.7552 -1.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4675 1.2076 -2.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3374 1.7502 1.9828 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0140 3.1059 1.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8634 -2.9388 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7119 0.1551 0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1962 -2.2771 0.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1298 -0.3978 1.3199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4080 -2.2805 -1.4051 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0293 -0.1537 2.3574 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2690 -2.2030 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2563 -1.7499 -1.7076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 -3.0831 -1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7923 -1.4103 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9184 -2.7240 -1.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3936 -0.6032 2.3214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8375 0.6081 -2.3621 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 2.9676 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 1.5682 2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2052 3.4770 0.8169 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 12 1 0 0 0 0 4 16 2 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 26 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 41 1 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 24 1 0 0 0 0 19 45 1 0 0 0 0 20 25 2 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 23 1 0 0 0 0 22 26 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 53 1 0 0 0 0 28 30 2 0 0 0 0 28 54 1 0 0 0 0 29 30 1 0 0 0 0 29 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 69852472 > 1.2 > 1 54 20 38 35 53 55 50 57 5 28 36 46 9 24 27 44 25 21 37 26 47 58 43 19 14 49 11 31 60 48 33 12 8 51 56 7 52 59 22 16 2 15 45 42 13 41 34 32 18 23 17 4 39 29 6 40 30 10 3 > 39 1 -0.57 10 0.37 11 0.37 12 0.41 13 0.09 14 -0.15 15 0.54 16 0.16 17 -0.15 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.14 23 0.28 24 -0.15 25 -0.15 26 0.17 27 -0.15 28 -0.15 29 0.16 3 -0.84 30 -0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 5 -0.55 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.62 > 9.2 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 donor 1 6 acceptor 6 18 19 20 21 24 25 rings 6 3 7 8 9 10 11 rings 6 4 12 13 14 16 17 rings 6 6 26 27 28 29 30 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0429DD3800000001 > 104.0532 > 50.748 > 10838868 160 18056469776644106808 11101153 10 18409451388306905621 11796584 16 10951756478863678270 11991303 11 17203325645571890182 12596602 18 17530959159740164483 12664476 115 18409730639059879718 14394314 77 18409457968598463813 14415361 192 16733249218819173301 14739800 52 18113887244270918154 15001296 14 18042405918733004396 15183329 4 17489314100655878194 15276724 80 18412829053561868903 15419008 145 18261943052473092016 15575132 122 18334573508389260101 15685185 35 17607256643236882756 15961568 22 18334858329113969204 17844677 252 18338522928539707094 18393751 57 18340496590872446535 19377110 9 17530676589525869594 19611394 137 17970922278449649979 21315764 268 18336263445208188990 21859007 373 10951510162368499011 23516275 100 18189897690118174828 3117164 225 8574422128384596658 34797466 226 18131078125503599678 3552219 110 18059308616902973131 3918712 181 18335137635570448172 44317340 157 18272368655501872078 46194498 28 18201726102869610350 469060 322 16950286161426892989 497634 4 18059863813865632529 5081480 168 16486960813304318952 550186 72 18335983090939511133 7237137 82 18272930518269339755 > 585.72 18.54 3.66 1.35 12.14 2.47 0 2.42 0.05 -0.08 -0.55 0.73 0.34 0.5 > 1258.111 > 319.6 > 2 5 10 $$$$