69927102 -OEChem-04162404323D 58 61 0 1 0 0 0 0 0999 V2000 -0.4810 2.3205 -1.8690 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4180 0.5657 2.2430 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0499 0.8147 3.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9733 -1.9489 1.6364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -1.0393 2.2216 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 -2.2574 1.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2798 -3.5326 -0.8010 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0377 1.3538 -0.0492 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -3.4135 -0.9411 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5573 1.3148 0.0746 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2764 1.3696 -0.8223 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9551 1.7897 0.0131 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3708 0.3924 1.2975 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8151 0.9219 -0.7423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2522 2.0111 -0.8140 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1225 0.7912 1.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 0.6989 2.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8639 -0.5645 -1.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4726 -1.0798 0.9181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1439 0.7837 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2177 -1.4857 -0.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1266 -0.0951 1.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1218 -0.1883 0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0699 3.1693 -0.2142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6866 -0.8899 -2.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1660 2.8055 -0.1176 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2032 0.7011 -0.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0534 0.6562 -1.9471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0253 -1.2623 0.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2313 -2.9081 -0.7082 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9363 -0.4194 -2.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9250 -1.3754 -0.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6778 2.3363 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 0.4005 -1.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7045 2.7619 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7580 1.4489 -1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9821 2.3004 -1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3846 2.9537 0.8133 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4811 4.0930 -0.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9733 3.3664 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6354 3.1880 -1.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2466 -0.0178 3.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8597 -0.0214 -2.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1231 -1.5861 -2.9259 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6343 -1.3832 -2.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4008 3.3317 0.4581 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1503 3.1808 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1163 3.1217 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3437 0.9010 -1.7020 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2769 -0.3579 -0.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1035 1.1151 -0.1585 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0840 1.4059 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5269 -0.8955 2.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6358 -0.5066 -2.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6218 -2.2077 -1.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1353 -2.8534 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8507 -4.3819 -1.2161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 -2.9009 0.7666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 41 1 0 0 0 0 2 13 1 0 0 0 0 2 42 1 0 0 0 0 3 17 2 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 53 1 0 0 0 0 6 29 1 0 0 0 0 6 58 1 0 0 0 0 7 30 2 0 0 0 0 8 14 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 30 1 0 0 0 0 9 56 1 0 0 0 0 9 57 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 12 35 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 18 1 0 0 0 0 14 36 1 0 0 0 0 15 20 1 0 0 0 0 15 24 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 16 22 2 0 0 0 0 18 21 2 0 0 0 0 18 25 1 0 0 0 0 19 21 1 0 0 0 0 20 23 2 0 0 0 0 20 28 1 0 0 0 0 21 30 1 0 0 0 0 22 23 1 0 0 0 0 23 29 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 31 2 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 69927102 > 0.8 > 1 3 2 > 39 1 -0.68 11 0.28 12 0.14 13 0.4 14 0.41 15 0.14 16 -0.12 17 0.49 18 -0.28 19 0.49 2 -0.68 20 -0.14 21 0.03 22 0.05 23 0.03 25 0.14 26 0.27 27 0.27 28 -0.15 29 0.08 3 -0.57 30 0.62 31 -0.15 32 -0.15 4 -0.57 41 0.4 42 0.4 5 -0.53 52 0.15 53 0.45 54 0.15 55 0.15 56 0.37 57 0.37 58 0.45 6 -0.53 7 -0.57 8 -0.81 9 -0.8 > 2.6 > 15 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 cation 1 9 donor 6 10 11 12 13 16 17 rings 6 10 13 14 18 19 21 rings 6 12 15 16 20 22 23 rings 6 20 23 28 29 31 32 rings > 32 > 6 > 0 > 0 > 0 > 0 > 1 > 245 > 042B00BE00000001 > 114.4255 > 76.271 > 10366900 7 16630253498384984150 10369192 42 14707794873581113534 10764073 3 17831345741276473867 107951 10 17895208666256807147 10863032 1 18338512070461105509 11578080 2 18129375063259183928 12596599 1 18200609054879366590 12788726 201 18196662791562693192 13782708 43 16772660196206002431 14279260 333 16734667447949947794 15664445 248 17330824133823812863 16752209 62 18271232889807412535 17349148 13 17632305535849785133 17809404 112 16415467273026536782 17980427 23 17025144392418578284 18981168 100 14129320897700610194 19309040 13 17098659843688954940 19319366 153 17458345187312535194 20775530 9 17697880624274539606 21781051 124 18411979192221745487 22393880 68 18339088202275657636 23227448 37 15141264150986163589 23419403 2 13375314744677325801 23559900 14 18059852883326987520 238 59 17098897458733573918 3027735 51 17842283570710343461 340366 18 18408602547939169757 35225 105 15192240748751190602 4280585 95 18409722959827263198 44062 13 18272090508766367031 463206 1 18262797363822294826 5081480 168 14635694295611129570 > 607.5 9.19 3.29 2.25 2.77 1.34 -0.96 0.98 4.61 -1.46 0.8 0.38 0 -0.88 > 1338.908 > 322.1 > 2 5 10 $$$$