44256231 -OEChem-04242404243D 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 2.1008 -2.2147 -0.5828 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 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 2.8423 -1.8351 0.7011 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 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 2.8071 -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 2.6830 0.8488 -2.2029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6034 -0.6034 -2.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1850 0.7546 -2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0679 1.6598 -1.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1092 2.5702 -1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3164 -1.9703 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 -1.0395 0.3552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3237 -0.1552 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 -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 4.4874 0.8869 -0.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 0.8774 0.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2918 -2.1628 -2.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8881 -1.9422 -3.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7899 -0.6115 -3.4227 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8412 1.7943 1.3134 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1276 1.6644 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9445 3.0540 1.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6200 3.0382 0.3526 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 3.6670 -0.1550 H 1 0 0 0 0 0 0 0 0 0 0 0 -4.4286 0.6030 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 0 0 0 0 0 0 0 0 0 0 0 0 -4.8959 4.6530 -1.6558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1662 5.4224 -0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0063 -0.0563 3.3443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 1.6747 3.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8860 1.0728 2.5309 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8257 -1.3657 -2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5415 -1.4132 -2.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9269 -2.4782 -1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1620 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 2 61 2 62 2 M END > 44256231 > 1.2 > 1 93 6 106 42 119 88 32 103 72 94 57 91 98 120 30 62 49 86 79 18 90 40 14 110 116 19 89 76 61 83 112 77 67 81 48 22 23 108 36 7 58 33 80 25 109 24 102 96 12 87 117 52 31 54 115 64 82 26 69 66 51 113 11 114 10 55 47 4 85 2 28 29 60 34 39 43 68 78 3 56 100 92 105 41 21 71 59 65 16 9 27 75 50 104 95 97 53 37 44 101 45 63 15 8 74 111 20 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 > 2 > 1 > 1 > 02A34BE700000001 > 112.93 > 50.75 > 10 15 18202281415806611519 10674148 151 11527948950493694958 11146851 88 17676213498230058763 11991303 11 16558452154944090652 12098696 120 9871756784650598451 12120059 9 13190336894561386304 12373685 5 16515958182018914373 12522641 126 18044380649805712868 12596602 18 18188489060949949248 12643181 29 8502652597524169060 12977781 61 15649555028245550914 13008946 282 17096096921182757820 13560911 23 17894916213270120497 13692114 37 18261678168517936082 13782708 43 18194405489911752198 13811026 1 18341331119986269669 14118638 360 18187363190559530635 14849402 71 17060051618213805392 15183329 4 16588030086697916514 15326923 82 17846492665696278191 15728490 51 18410009974457821454 1577012 14 17895479111910248320 15840311 113 18335706083540476748 17686467 74 18410293640442554465 19315958 150 16988575563691948879 19611394 137 18341335569023677763 21130935 74 18189332381926104746 21223535 225 13912595014763867223 21772528 278 15626218031336785445 22149856 69 17987535761695179099 23559900 14 10881701120779390254 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 17988930006679950359 474113 269 14418398989434232888 563151 40 15841541994515471742 59682541 35 18273216430195278155 6004065 56 16588029030431309126 6086070 43 11963681044857446237 6126387 218 15140952972300613151 6523845 18 17749390322850364686 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 $$$$