44241549 -OEChem-05082416183D 76 79 0 1 0 0 0 0 0999 V2000 -8.9294 -1.2063 -0.1972 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.2394 -2.0719 1.6743 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6808 -2.9794 -0.2209 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6456 3.4126 -0.0106 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5502 -2.3131 1.4505 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6301 -0.2538 -0.6797 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.0013 0.8919 -0.3960 N 0 0 1 0 0 0 0 0 0 0 0 0 3.9663 -0.9476 0.4034 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6873 1.5385 1.2228 N 0 0 0 0 0 0 0 0 0 0 0 0 8.1173 0.4161 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6689 -0.9812 -1.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8866 -0.0552 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1008 -2.2147 -0.5828 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2388 0.9619 -1.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8342 1.7603 -0.6345 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5429 -1.1075 -0.4569 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6463 -0.3528 0.2926 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6072 0.2810 -0.3164 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8423 -1.8351 0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0952 -1.4240 -2.7593 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 1.5715 0.2704 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2355 2.4092 0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3722 2.9188 -0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2472 -1.2846 0.8475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3464 0.6941 0.3046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3442 -0.3494 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8845 0.2953 1.5282 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9468 0.2877 -0.8871 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0228 -0.5100 1.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0852 -0.5176 -0.8552 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6854 0.6625 1.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1021 -0.4254 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6232 -0.9165 0.3683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9034 4.6954 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9384 0.8441 2.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8284 -1.4798 -1.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8420 -1.7750 0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3521 1.3601 0.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 0.8488 -2.2030 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -0.6034 -2.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8071 -2.7914 -1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2989 -2.9264 -0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1851 0.7546 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 1.6597 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 2.5701 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -1.9704 0.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0014 -1.4728 -1.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4980 -1.0394 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.1552 1.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4874 0.8868 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9693 0.8773 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1810 -1.3130 1.4019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1927 -2.7433 1.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2919 -2.1628 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8880 -1.9422 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -0.6114 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8413 1.7944 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.6643 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9444 3.0540 1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.0382 0.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3941 2.8069 -1.5065 H 1 0 0 0 0 0 0 0 0 0 0 0 -2.6163 3.6669 -0.1550 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.4286 0.6029 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5411 0.5873 -1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -0.8095 2.5234 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5460 -0.8292 -1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8950 5.0179 -0.2336 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.8959 4.6529 -1.6558 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.1663 5.4223 -0.2076 H 1 0 0 0 0 0 0 0 0 0 0 0 6.0062 -0.0563 3.3443 H 1 0 0 0 0 0 0 0 0 0 0 0 6.3547 1.6748 3.3056 H 1 0 0 0 0 0 0 0 0 0 0 0 4.8860 1.0728 2.5309 H 1 0 0 0 0 0 0 0 0 0 0 0 5.8256 -1.3657 -2.0216 H 1 0 0 0 0 0 0 0 0 0 0 0 7.5415 -1.4133 -2.4309 H 1 0 0 0 0 0 0 0 0 0 0 0 6.9269 -2.4782 -1.1640 H 1 0 0 0 0 0 0 0 0 0 0 0 9.1621 2.0497 -0.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1 37 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 23 1 0 0 0 0 4 34 1 0 0 0 0 5 24 2 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 21 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 31 2 0 0 0 0 9 38 1 0 0 0 0 10 32 1 0 0 0 0 10 38 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 20 1 0 0 0 0 12 18 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 19 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 15 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 22 1 0 0 0 0 15 45 1 0 0 0 0 16 17 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 21 57 1 0 0 0 0 22 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 31 1 0 0 0 0 26 32 2 0 0 0 0 27 29 1 0 0 0 0 27 63 1 0 0 0 0 28 30 2 0 0 0 0 28 64 1 0 0 0 0 29 33 2 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 66 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 37 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 73 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 38 76 1 0 0 0 0 M ISO 8 61 2 62 2 67 2 68 2 69 2 70 2 71 2 72 2 M ISO 3 73 2 74 2 75 2 M END > 44241549 > 1.2 > 1 93 6 106 42 119 88 32 103 72 94 91 57 98 120 30 62 49 86 79 18 90 110 116 14 40 19 89 76 61 83 112 96 22 67 81 48 85 11 36 52 109 25 117 77 58 115 80 54 31 41 102 108 2 69 51 26 87 82 56 64 12 113 55 47 114 43 39 29 21 4 28 24 34 92 3 78 33 68 100 10 60 7 105 23 71 59 65 16 66 9 75 104 50 27 95 97 53 8 63 45 15 44 37 101 74 20 111 17 99 107 13 84 35 118 73 70 46 38 5 > 39 1 -0.34 10 -0.62 11 0.27 14 0.27 15 0.27 16 0.27 17 0.27 18 0.3 19 0.3 2 -0.34 21 0.41 23 0.28 24 0.54 25 -0.14 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.17 32 0.17 33 -0.14 34 0.28 35 0.14 36 0.14 37 1.16 38 0.47 4 -0.56 5 -0.57 6 -0.81 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.81 76 0.15 8 -0.66 9 -0.62 > 10.4 > 10 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 cation 1 9 acceptor 3 9 10 38 cation 6 25 27 28 29 30 33 rings 6 6 7 14 15 16 17 rings 6 8 11 12 13 18 19 rings 6 9 10 26 31 32 38 rings > 38 > 2 > 0 > 0 > 0 > 11 > 1 > 1 > 02A3128D00000001 > 112.93 > 50.75 > 10 15 18202281415806611519 10674148 151 11527948950493694958 11146851 88 17676213498230058763 11991303 11 16558452154944090652 12098696 120 9871756784655873203 12120059 9 13190336894561386304 12373685 5 16515958182018914373 12522641 126 18044380649805712868 12596602 18 18188770540226895456 12643181 29 8502652597539999804 12977781 61 15649555028250825650 13008946 282 17096096921182757820 13560911 23 17894916213270120497 13692114 37 18261678168517936082 13782708 43 18194405489911752190 13811026 1 18341331119986269669 14118638 360 18187363190559530635 14849402 71 17060051618213805392 15183329 4 16588030086697916514 15326923 82 17846774140672988839 15728490 51 18410009974452540214 1577012 14 17895479111910248320 15840311 113 18335706083540483236 17686467 74 18410575119708970649 19315958 150 16988576663203576639 19611394 137 18341335569023677763 21130935 74 18189050906949394090 21223535 225 13840537420720671031 21772528 278 15626218031347328445 23559900 14 10954040189804571862 24771293 8 18202008728944730073 249057 25 17386019355239501077 2747138 104 18413110575983680011 3383291 50 18260271875654717339 3418910 222 18341059565809999980 3633792 109 16225767423911043719 397830 11 18272090448409529445 4149490 64 16733843020212842307 437795 51 17989481940252487104 4403749 210 18340480085127947077 4461854 278 17989211481651373303 474113 269 14418398989434232888 563151 40 15841541994515471742 59682541 35 18273216430195278155 6004065 56 16588029030436570894 6086070 43 12107796232933347557 6126387 218 15140952972300613151 6523845 18 17749671797827062374 6697151 62 14562818754636005854 9689198 14 13830129520196597866 > 723.56 26.98 3.22 1.8 0.95 2.85 -0.12 -6.13 -8.07 5.72 0.29 -1.81 -0.36 2.36 > 1535.76 > 406.8 > 2 5 10 $$$$