21233 -OEChem-05042420263D 96102 0 1 0 0 0 0 0999 V2000 -2.1663 -0.6318 -1.1234 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4971 2.4655 -0.9128 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0029 -2.5944 -1.5423 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -2.5311 -0.2436 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3333 3.1922 1.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 1.9081 -3.6127 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7403 2.1157 2.3451 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2910 -2.8379 0.4558 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.4927 1.4521 0.9371 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9576 -2.2107 -0.1024 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1863 2.5949 2.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3364 -2.6844 1.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5432 0.3895 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 1.4337 2.2810 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.7697 0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4057 2.5044 -0.2067 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8057 0.4158 1.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1854 -1.2332 2.4294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 1.0883 3.4572 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 3.3014 2.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -3.1112 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2951 -0.3491 1.5947 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4090 -4.3271 0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5048 -2.1518 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2967 -0.6304 -0.3445 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1865 2.3288 -1.0951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 0.1697 -0.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7609 -0.5731 0.9295 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3788 -2.5650 -0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1013 0.9812 2.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2617 -1.5984 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9850 1.4929 -0.0682 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4899 -1.5745 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4516 1.8984 1.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1118 2.4168 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3394 2.1178 -2.4732 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0411 -2.3038 -1.4257 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4427 -2.2897 0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0761 -1.3655 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2249 2.2728 -1.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -1.6871 -1.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -1.7034 0.6051 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2226 1.9837 -3.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0618 2.0705 -2.7690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3226 -2.3345 -2.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3926 -3.6972 0.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4095 4.0744 1.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6630 3.0863 -4.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5267 0.9560 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0850 -2.2216 -1.1932 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3284 3.3202 1.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3278 3.1127 3.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2867 -3.1038 2.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5345 -3.2993 2.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1545 1.8464 2.0650 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2401 0.9136 3.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3718 3.5364 0.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3121 2.4604 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1840 -0.7760 2.4375 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8311 -1.2269 3.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7230 1.5261 4.4172 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9880 0.1653 3.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3592 0.8793 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0933 4.1567 2.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9276 3.5794 3.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 2.9887 2.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7364 -3.3246 1.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8234 -4.0831 -0.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4121 -4.6675 0.3833 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6692 -4.8911 0.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2471 -4.4422 -0.9679 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4143 -2.5799 0.2360 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4656 -2.3434 -1.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4719 -1.0774 -0.0059 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -0.1268 -1.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7233 -0.5621 1.4377 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5061 1.3141 2.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2594 2.6202 0.4885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3316 2.0525 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7408 -2.5279 -2.2266 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -2.5016 1.9537 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3921 -1.4336 -2.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4641 -1.4775 1.4206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3661 1.8123 -4.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0515 -3.2152 -3.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -2.1537 -3.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7557 -1.4764 -3.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5657 -3.4336 1.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4336 -4.2147 0.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1899 -4.3698 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1550 5.0705 1.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5586 4.1332 0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3313 3.7434 1.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9096 3.5891 -4.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 3.7681 -3.4360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4981 2.7910 -4.8474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 39 1 0 0 0 0 2 32 1 0 0 0 0 2 40 1 0 0 0 0 3 31 1 0 0 0 0 3 45 1 0 0 0 0 4 33 1 0 0 0 0 4 46 1 0 0 0 0 5 34 1 0 0 0 0 5 47 1 0 0 0 0 6 44 1 0 0 0 0 6 48 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 9 49 1 0 0 0 0 10 15 1 0 0 0 0 10 21 1 0 0 0 0 10 50 1 0 0 0 0 11 14 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 18 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 17 1 0 0 0 0 13 25 2 0 0 0 0 14 17 1 0 0 0 0 14 55 1 0 0 0 0 14 56 1 0 0 0 0 15 22 1 0 0 0 0 15 27 2 0 0 0 0 16 26 1 0 0 0 0 16 57 1 0 0 0 0 16 58 1 0 0 0 0 17 28 2 0 0 0 0 18 22 1 0 0 0 0 18 59 1 0 0 0 0 18 60 1 0 0 0 0 19 61 1 0 0 0 0 19 62 1 0 0 0 0 19 63 1 0 0 0 0 20 64 1 0 0 0 0 20 65 1 0 0 0 0 20 66 1 0 0 0 0 21 29 1 0 0 0 0 21 67 1 0 0 0 0 21 68 1 0 0 0 0 22 30 2 0 0 0 0 23 69 1 0 0 0 0 23 70 1 0 0 0 0 23 71 1 0 0 0 0 24 72 1 0 0 0 0 24 73 1 0 0 0 0 24 74 1 0 0 0 0 25 31 1 0 0 0 0 26 35 2 0 0 0 0 26 36 1 0 0 0 0 27 32 1 0 0 0 0 27 75 1 0 0 0 0 28 33 1 0 0 0 0 28 76 1 0 0 0 0 29 37 2 0 0 0 0 29 38 1 0 0 0 0 30 34 1 0 0 0 0 30 77 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 35 40 1 0 0 0 0 35 78 1 0 0 0 0 36 43 2 0 0 0 0 36 79 1 0 0 0 0 37 41 1 0 0 0 0 37 80 1 0 0 0 0 38 42 2 0 0 0 0 38 81 1 0 0 0 0 39 41 2 0 0 0 0 39 42 1 0 0 0 0 40 44 2 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 43 44 1 0 0 0 0 43 84 1 0 0 0 0 45 85 1 0 0 0 0 45 86 1 0 0 0 0 45 87 1 0 0 0 0 46 88 1 0 0 0 0 46 89 1 0 0 0 0 46 90 1 0 0 0 0 47 91 1 0 0 0 0 47 92 1 0 0 0 0 47 93 1 0 0 0 0 48 94 1 0 0 0 0 48 95 1 0 0 0 0 48 96 1 0 0 0 0 M CHG 2 7 1 8 1 M END > 21233 > 1 > 5 8 1 4 9 10 3 6 7 2 > 58 1 -0.17 10 0.65 11 0.5 12 0.5 13 -0.14 14 0.14 15 -0.14 16 0.14 17 -0.14 18 0.14 19 0.5 2 -0.17 20 0.5 21 0.14 22 -0.14 23 0.5 24 0.5 25 0.08 26 -0.14 27 -0.15 28 -0.15 29 -0.14 3 -0.36 30 -0.15 31 0.08 32 0.08 33 0.08 34 0.08 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.08 4 -0.36 40 0.08 41 -0.15 42 -0.15 43 -0.15 44 0.08 45 0.28 46 0.28 47 0.28 48 0.28 5 -0.36 6 -0.36 7 -1.01 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -1.01 80 0.15 81 0.15 82 0.15 83 0.15 84 0.15 9 0.65 > 6 > 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 6 13 17 25 28 31 33 rings 6 15 22 27 30 32 34 rings 6 26 35 36 40 43 44 rings 6 29 37 38 39 41 42 rings 6 7 9 11 13 14 17 rings 6 8 10 12 15 18 22 rings > 48 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 000052F100000005 > 236.5574 > 71.112 > 10010297 198 17969242146787687781 10928967 22 18041554716270302106 11135926 11 17315378039705558756 11991303 11 16591383451134181757 12156800 1 17415029896697960228 12422481 6 18339643334918971497 131258 38 18122333837970772874 13383668 362 18126028000373483875 14114206 34 15575559025077011180 144659 39 15913035478848037442 14747282 125 16486395724536519322 14950920 106 17988635272811512008 15297060 5 17902523910996909028 15324884 4 17751897195875652652 15361156 5 17677060022993094484 15406563 42 17552066716540432152 15406563 5 17917427588904233103 16112460 7 18342174462927612832 19315092 285 18343299292543495249 20764821 26 17895485708679101517 23559900 14 13767930148014949711 3493558 16 18341894142379531683 392239 28 18131071532775766635 4144715 1 17985277269838104907 469060 322 17968939669446642418 > 942.64 13.87 5.45 3.53 2.36 0.22 -1.79 11.44 6.8 -2.81 -0.5 0.25 -3.54 -3.43 > 2050.002 > 515.3 > 2 5 10 $$$$