49851385 -OEChem-04262416453D 71 75 0 0 0 0 0 0 0999 V2000 3.8132 0.4392 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2888 -1.8217 -0.4100 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.4116 0.2834 -0.9428 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3760 -0.8514 0.5460 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1897 -1.5422 0.5282 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5890 0.3190 0.2739 N 0 0 0 0 0 0 0 0 0 0 0 0 -9.4361 0.6355 0.2271 N 0 0 0 0 0 0 0 0 0 0 0 0 6.5186 -0.0117 0.2606 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0119 0.2710 0.5959 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9457 0.9931 -1.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5152 2.2984 0.5420 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7910 -0.6159 0.8949 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7291 0.1030 -1.2647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3004 1.4032 0.8411 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1989 0.3764 -0.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7707 1.6752 1.1751 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7100 2.3936 -0.9810 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 -0.5561 0.1023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -1.6130 0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0563 -2.6800 0.7976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1652 -0.6160 -0.4536 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3167 -2.7502 0.5624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.6861 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2014 1.6021 0.6481 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3980 -0.3574 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9488 -1.7532 -0.1809 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6218 1.3977 1.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8186 -0.6034 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2217 0.5221 -0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4226 -0.7718 -0.0869 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9861 -0.5855 -0.5564 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7461 0.9412 -0.1389 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.3580 2.1613 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9078 -0.1675 1.0493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0865 1.0672 -2.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3498 3.2987 0.9576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9641 -1.6290 0.5084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6630 -0.7187 1.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8793 -0.8937 -1.7006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 0.5277 -1.7729 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1405 1.3450 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4088 1.8874 0.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0781 0.9916 -1.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3875 -0.6176 -1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6511 1.6159 2.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6422 2.3135 0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8271 2.8516 -1.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5629 3.0445 -1.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5158 -1.6957 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5782 -2.3050 1.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5366 -3.4633 1.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6719 0.2359 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8890 -3.5836 0.9607 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6569 0.0949 -1.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6111 2.0872 1.4348 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2259 2.2818 -0.2142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4404 0.2443 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9722 -1.3302 -1.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6043 0.8274 2.1152 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0644 2.3714 1.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4210 -1.0598 -1.0355 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8096 -1.3018 0.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7173 1.2706 0.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2019 0.9094 -1.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8692 -1.5812 -0.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4190 -1.1264 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 -0.2895 -1.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5321 0.2066 0.0532 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.4061 2.2448 0.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.3267 2.0761 1.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8325 3.0615 0.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 26 1 0 0 0 0 2 31 1 0 0 0 0 3 32 2 0 0 0 0 4 8 1 0 0 0 0 4 18 1 0 0 0 0 4 49 1 0 0 0 0 5 18 1 0 0 0 0 5 19 1 0 0 0 0 5 50 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 29 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 32 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 34 1 0 0 0 0 10 13 1 0 0 0 0 10 15 1 0 0 0 0 10 17 1 0 0 0 0 10 35 1 0 0 0 0 11 14 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 51 1 0 0 0 0 21 23 2 0 0 0 0 21 52 1 0 0 0 0 22 26 2 0 0 0 0 22 53 1 0 0 0 0 23 26 1 0 0 0 0 23 54 1 0 0 0 0 24 27 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 27 59 1 0 0 0 0 27 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 30 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 30 31 1 0 0 0 0 30 65 1 0 0 0 0 30 66 1 0 0 0 0 31 67 1 0 0 0 0 31 68 1 0 0 0 0 32 33 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 M END > 49851385 > 1.2 > 1 72 35 42 75 73 56 31 80 24 10 76 78 96 8 79 77 29 40 59 62 71 67 51 21 74 58 23 54 38 41 99 64 4 94 86 25 91 93 53 95 33 84 34 17 90 3 45 52 16 70 43 19 27 87 88 57 13 48 37 20 82 15 89 47 36 32 83 46 14 30 2 69 63 26 55 85 68 60 66 98 9 18 6 7 97 11 5 44 92 22 28 81 39 65 49 12 50 61 > 29 1 -0.57 18 0.69 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.27 25 0.27 26 0.08 27 0.3 28 0.3 29 0.27 3 -0.57 31 0.28 32 0.57 33 0.06 4 -0.73 49 0.37 5 -0.55 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.81 7 -0.66 8 0.3 > 12.4 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 6 19 20 21 22 23 26 rings 6 6 7 24 25 27 28 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F8ABF900000001 > 88.0039 > 73.483 > 10 15 17676205771082518555 10076449 9 13110965319062878051 10168742 298 14333131888133060237 10533779 47 15430031028719650624 10625338 86 17531240643939818917 10930396 42 16443344278822328447 11061554 47 18342734113502781088 11211813 74 18342461426487412030 11408170 108 11169903962296843121 11463208 3 11170178845237616528 11966995 178 18409451376123571774 12013929 94 18341612660390400519 12089408 11 18341889685116023079 12539745 222 12179835092588194311 12539765 74 18272375252261163078 12664476 115 18408318883289247797 12741549 16 14923944544803322239 13383668 1 13613975375539296396 14026016 60 15123241979366826036 14216079 64 9799693697169923494 14344974 52 17917708037684479495 14428016 248 18341613703544453905 14617042 71 18410014317344575129 15198563 99 14189579590640720235 15247644 1 10881399829082629777 15461852 350 17846777455749931887 155225 1 18413107247937978217 15690457 1 8430315736085401090 15706992 2 18411427211055291075 1577012 14 18412537721535701663 15773216 30 16128105429414393943 15840311 113 18335423435220146478 16087824 20 18409167736794872540 16992610 120 18272094902322816486 1754908 1 14996283630079690352 1754911 235 17917990586292166421 1818759 1 8790884077803910929 19302320 297 17603590759404692812 20105231 36 13045933583484273976 2026 5 9439136337625417049 20501277 279 18187082841560336757 20505436 4 18342731914864861999 21130935 74 10809878801878283780 21362267 2 18271228509020775673 21362267 313 18337668590682449611 22224240 67 17749106694813098555 23524908 199 17703799085725174558 23576562 1 15912747514571271105 23729398 52 18123473774259052550 24771293 8 18335139787353526375 3092352 35 18343860017693957119 3711267 37 18272662237902213561 3991529 128 18114188544194460261 4173938 188 17822017536798935115 4516262 110 18337383848053499151 5028188 123 17417804072589211783 54039377 194 9583517616890684251 5470011 282 13973678473249059514 5719381 82 8790882987198631393 5758199 1 18334575741777729883 59682541 35 17167864166661464375 6081469 158 13830134983769207144 6126387 218 13262394454629315967 6673363 416 17632577142321141049 67123 10 18343863321214059463 9937071 3 8502653718937836509 9953998 17 17240767302738168867 9962374 69 8142076542376614274 > 641.59 46.43 2.39 1.11 79.65 0.3 -0.1 -33.49 0.11 -0.72 0.54 -1.46 -0.24 -1.47 > 1363.644 > 350.2 > 2 5 10 $$$$