45227873 -OEChem-05142400083D 57 59 0 1 0 0 0 0 0999 V2000 -4.7023 0.7946 -1.7376 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8262 0.6431 0.9918 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6675 -2.1477 0.7240 N 0 0 1 0 0 0 0 0 0 0 0 0 4.3889 -0.8313 -0.7953 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1864 -0.5524 -0.4750 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3525 -1.0340 0.4151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1316 -1.6806 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5489 0.7239 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8640 -1.6229 1.7370 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7843 -2.6819 1.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7278 -0.2172 -1.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4290 1.2255 -0.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6213 -3.1585 0.5697 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8014 2.4731 -0.2213 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 -2.5428 0.2084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3044 3.7266 -0.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2821 2.3743 0.6515 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 -2.9160 -0.9712 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2883 -1.5992 1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5764 -2.3456 -1.3059 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 -1.0288 0.7189 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7237 4.8815 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8627 3.5289 1.1762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1605 -1.4020 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 4.7826 0.8279 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 0.1233 -0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4077 0.4835 -0.7822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9248 -1.8076 -0.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0537 -0.2175 0.6262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5880 -2.5263 -1.1292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2965 -1.3724 -1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1465 0.5336 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3055 1.5082 0.2448 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4766 -0.8268 2.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 -2.0712 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2245 -3.5603 1.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4245 -3.0058 2.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9667 0.0846 -2.5992 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2239 -1.0968 -2.3047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7734 1.4782 -1.7948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6268 0.4927 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9152 -3.9318 -0.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4579 -3.6872 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0553 0.9786 -2.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1497 3.8169 -1.2466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6788 1.4053 0.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9044 -3.6488 -1.6396 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7995 -1.3022 1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0669 -2.6454 -2.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9056 -0.3063 1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1158 5.8575 -0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7055 3.4516 1.8568 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 5.6816 1.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7939 -1.1552 -1.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1880 0.8733 -1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0432 -0.4024 -0.8672 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9402 1.2499 -0.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 44 1 0 0 0 0 2 26 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 24 1 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 22 1 0 0 0 0 16 45 1 0 0 0 0 17 23 2 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 19 48 1 0 0 0 0 20 24 2 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 2 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 27 57 1 0 0 0 0 M END > 45227873 > 1 > 2 28 39 16 21 37 49 63 50 40 64 29 73 70 55 24 61 66 10 38 72 67 57 65 60 62 54 46 52 53 13 41 69 47 8 35 19 71 56 33 30 68 36 22 32 42 3 43 6 48 25 1 51 44 20 7 18 45 12 58 17 59 5 34 23 26 14 27 31 9 15 4 11 > 34 1 -0.68 10 0.27 11 0.28 12 0.14 13 0.41 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.12 25 -0.15 26 0.57 27 0.06 3 -0.81 4 -0.55 44 0.4 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 7 0.27 > 9.2 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 4 donor 6 14 16 17 22 23 25 rings 6 15 18 19 20 21 24 rings 6 3 5 6 7 9 10 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02B21F6100000002 > 75.0674 > 40.596 > 10006869 2 17761215411039040441 10498660 4 18335420110741411807 10670039 82 18337971008599658252 10675989 125 17468737616615743349 10871710 139 18268991986404839557 11112241 14 17271706571452428856 12156800 1 16620740476114995089 12422481 6 17763995337053731848 12553582 1 18411130321077146745 12596602 18 17022902389445867634 12788726 201 18193546775413831993 13402501 40 18411415146196588578 14363568 33 17976836594043826024 14790565 3 17477202730958272921 14955137 171 18266759045391806434 18785283 64 17978248367148015931 20642791 268 17913805862217363787 20764821 26 17835793476274949300 21344244 246 17476627050932582039 23558518 356 17617648861484435303 469060 322 17314254244158169107 5048184 11 17401209971654966340 5309563 4 18339922718204735653 5312544 6 16895954640602613501 532947 4 18196355142843972341 56638632 10 18340778070317834713 6004065 56 18341321301896700967 6287921 2 17840591718657818979 > 533.95 9.33 6.07 1.46 10.59 8.38 -0.1 -3.14 -1.93 -1.05 1.26 -1.04 -0.38 1.85 > 1121.922 > 298.4 > 2 5 10 $$$$