60194012 -OEChem-05072412153D 64 68 0 1 0 0 0 0 0999 V2000 -2.9595 4.9242 -0.7777 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1298 -4.2652 -0.0784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9845 0.5415 0.3795 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0808 3.3268 0.6228 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5467 0.5804 0.1197 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0919 1.1329 0.0518 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9822 0.5406 -1.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7546 0.8351 1.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 0.5461 0.0353 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 2.6884 -0.1850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4561 0.9361 -0.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2453 1.1875 1.4705 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4269 1.3593 0.1407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4345 2.8456 0.2758 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4107 0.8531 0.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2461 -0.1721 -0.2740 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 -0.8050 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 0.0950 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 -1.5784 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1907 -0.7461 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3829 -1.2358 -0.5740 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3396 -2.3119 -0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9729 3.5252 -0.9851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1866 -2.0804 -0.0304 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9174 1.0336 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 -1.8870 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9857 -3.2298 -0.0550 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3731 -3.1323 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4322 -5.5074 -0.1399 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 0.8495 -2.0543 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9327 -0.5531 -1.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6567 -0.2355 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2337 1.3563 2.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9166 3.1920 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2121 2.8980 -1.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5768 2.0132 -1.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9937 0.4285 -1.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6345 0.8387 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3824 2.2754 1.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0708 3.1400 1.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9783 -0.1993 -1.3376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 0.8407 1.5246 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6234 1.8662 0.1062 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9027 3.1323 1.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0638 0.9090 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0372 0.3588 0.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1988 -1.5597 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1940 -2.0730 0.0341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3148 -1.4047 -0.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6252 -1.2469 -1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0647 -2.8339 -1.1922 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7205 -3.0624 0.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0032 3.2258 -1.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3709 3.2933 -1.8705 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1063 -2.1889 -0.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4668 0.3610 0.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9573 2.0360 0.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3580 1.0297 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0849 -1.8165 0.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4475 -4.1716 -0.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3054 5.3383 -1.5867 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1871 -6.3000 -0.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8299 -5.6768 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8425 -5.5944 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 61 1 0 0 0 0 2 28 1 0 0 0 0 2 29 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 4 44 1 0 0 0 0 5 13 1 0 0 0 0 5 20 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 12 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 13 2 0 0 0 0 9 17 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 14 23 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 24 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 22 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 27 2 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 2 0 0 0 0 26 59 1 0 0 0 0 27 28 1 0 0 0 0 27 60 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 M END > 60194012 > 0.8 > 2 7 15 9 17 11 12 4 21 14 18 16 19 13 8 10 5 20 1 6 3 > 26 1 -0.68 10 0.27 11 0.27 12 0.27 13 -0.33 14 0.45 15 0.27 2 -0.36 20 -0.15 23 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.15 28 0.08 29 0.28 3 -0.81 4 -0.9 44 0.36 5 0.05 55 0.15 59 0.15 6 0.18 60 0.15 61 0.4 9 -0.18 > 6.6 > 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 cation 5 16 18 19 21 22 rings 5 5 9 13 17 20 rings 6 17 20 24 26 27 28 rings 6 3 6 7 8 11 12 rings 6 4 6 9 10 13 14 rings > 29 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967CDC00000002 > 72.8805 > 61.074 > 10165383 225 18197784289397291049 10254770 206 17254548302382666522 10411042 1 18194120948317576055 10595046 47 18334581270117837428 10940486 97 18261402117894601156 11524674 6 17346877827685169254 117089 54 18048607207026528994 11796584 16 18413393116529349006 12107183 9 18125457547239316627 12403259 226 18198620123769500601 12643181 29 18411695461959929930 12788726 201 18260258651296750019 13009979 54 18042134308973685477 13140716 1 18197782305127109673 1361 4 18412547613974350174 13690498 29 18409168839772993694 13782708 43 17703228545810439558 13785724 45 18050006885723800459 14347332 77 18336547213455037358 14420673 8 18341900692473838738 14659021 117 18335134353988048242 14790565 3 17690562983517510600 14844126 61 18408891736909454067 14866123 147 18412832404306851083 14910302 57 18341039788001644528 15042514 8 18410577331553564451 15230672 131 18048316640236587350 15250474 111 18189044327450068754 15320467 1 17834959668525688966 15361156 5 18188786036595369454 15439362 3 17183339518061692861 15484559 13 13707069662682277134 15803439 3 17609181625771161573 15927050 60 18196085543710207119 15968369 26 17037526129638137347 17492 89 17979634864216914611 17980427 26 17259611553006017069 19958102 18 18264483988556638284 20505436 4 17605556539602220352 21307412 95 18341041999962803071 21703447 108 18196359537064742144 23559900 14 18341886424840213192 255183 313 18269012907533722593 335352 9 18411418406430499669 350125 39 18265896852661882361 397830 11 18201144560556392928 4073 2 18411700998478242642 4144715 1 18343299258970351304 44062 13 18413107247611177466 4409770 3 18336261259096722221 463206 1 18047191031738941090 508706 21 18342739585522835374 5104073 3 17988368177633014346 5265222 85 18410583877305107446 563151 74 15481852107360049583 56633871 153 18268721682870609979 59755656 215 18339921506865501519 59755656 520 18265606577128695877 613672 6 17906989005392910747 6437827 68 18340769222373876982 6700243 42 17911839926599453124 70251023 43 17687749754638358011 7970288 3 18123188180123322694 > 570.12 13.81 5.82 0.93 29.34 3.38 -0.1 8.74 1.45 -11.01 0.89 0.34 -0.44 0.73 > 1228.148 > 316.4 > 2 5 10 $$$$