5028540 -OEChem-04272401033D 52 56 0 0 0 0 0 0 0999 V2000 2.1210 3.2595 -0.4936 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5565 -2.4474 -2.6200 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0825 1.2817 -0.3124 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9675 2.5013 0.3447 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 0.1429 -0.6046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2488 1.0659 -0.5584 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -0.8139 -1.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3870 -0.2288 -1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1898 0.2110 -0.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7153 1.3657 0.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 2.4426 0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2889 2.0308 -0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2517 -2.1454 -1.4517 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 1.6098 -0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1783 1.4613 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2804 -3.2702 -0.4676 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8486 0.4587 0.7229 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7287 2.3935 -0.4256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7314 1.1111 1.5047 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0029 1.9014 -0.7621 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2333 0.8397 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -3.0060 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6320 -4.5229 -0.9123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1451 0.0678 1.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0251 2.0024 -0.0908 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1094 1.2010 1.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3809 1.9917 -0.5656 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0182 -4.0557 1.7599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6595 -5.5726 0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6196 0.4207 1.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9342 1.6415 0.6660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 -5.3390 1.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -0.7107 -1.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8061 -0.6558 -0.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0766 3.3288 0.3847 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0248 -0.1404 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5850 3.2968 -1.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1013 0.7667 2.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5863 2.1785 -1.7275 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3258 -2.0246 1.2078 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8895 -4.7325 -1.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2942 -0.8359 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8651 2.6100 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5404 0.9284 2.6601 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0232 2.3346 -1.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2716 -3.8745 2.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -6.5719 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0275 -0.2299 0.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2781 1.2887 1.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6366 -0.1197 1.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0071 1.7118 0.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3557 -6.1562 2.0571 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 11 1 0 0 0 0 4 10 1 0 0 0 0 4 11 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 33 1 0 0 0 0 9 10 2 0 0 0 0 9 34 1 0 0 0 0 10 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 26 1 0 0 0 0 19 38 1 0 0 0 0 20 27 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 21 30 1 0 0 0 0 22 28 1 0 0 0 0 22 40 1 0 0 0 0 23 29 2 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 31 2 0 0 0 0 26 44 1 0 0 0 0 27 31 1 0 0 0 0 27 45 1 0 0 0 0 28 32 2 0 0 0 0 28 46 1 0 0 0 0 29 32 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 32 52 1 0 0 0 0 M END > 5028540 > 0.8 > 1 25 17 14 18 5 21 15 26 20 12 19 27 16 9 24 7 3 6 10 11 23 4 22 8 2 13 > 49 1 -0.57 10 0.14 11 0.4 12 0.57 13 0.57 14 0.09 15 0.03 16 0.09 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 0.29 30 0.14 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.06 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.2 51 0.15 52 0.15 6 -0.24 7 -0.09 8 -0.15 9 -0.11 > 5 > 8 1 1 acceptor 1 2 acceptor 3 3 4 11 cation 5 3 5 6 7 8 rings 6 14 17 18 21 24 25 rings 6 15 19 20 26 27 31 rings 6 16 22 23 28 29 32 rings 6 3 4 5 9 10 11 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 004CBABC00000001 > 109.2946 > 40.704 > 10074138 170 18267854167652209274 10090160 65 18342175536316313701 102385 1 17690562979101743613 10764073 3 17313660439112487011 10985338 8 16484447162531227453 11135926 11 18410005499966731341 11421498 54 17631457769941642745 11443803 9 17703493450744864943 11524674 6 18408042922474999985 11719270 70 18409729526342122413 11991303 11 18262529207084871828 12293681 4 17907579482235019527 12597179 24 18343591736814120399 12788726 201 17904490944960078190 13540713 5 17899699252660895620 14028597 1 17846222081876091673 14150023 24 18337381669602362936 14150023 79 18336821992883630365 14190465 44 18125426760280735768 14725015 67 18122627425789402347 14866123 147 18337950224483461090 15347590 135 18200612340946392441 15475509 84 17760380176743193123 15629462 23 17911788382555054263 15927050 60 18410856577205677302 16728300 4 17606378974832124576 16994733 274 15769497543083010121 1813 80 11097856255315568697 21049683 118 17986082262762241225 21703447 108 17976543806661080657 21716022 299 14547346293686679422 21781051 124 18116176461554803354 21781055 127 17702126728291997888 21792961 116 11095887072560690844 21796203 349 17404339233910295171 22223350 30 18126844030668621696 22224240 67 18344144787342853473 22956985 138 17756992211808344946 23569917 315 18272654558363609991 23598288 3 17981049927133580772 255183 313 18334007324035191213 3383291 50 18411417289796680920 3411729 13 18270121184935969857 38695281 34 18335980900299389971 4058900 60 18338813216551984201 4403749 210 18263080071380623553 4408954 64 16593967659815601946 5104073 3 18194948864089722680 5912855 24 18047475810130382444 59444896 2 18056166177652421103 59755656 520 18410847785137869844 6058803 2 17900822966307941868 6669772 16 18342460296684452406 6679774 75 17895770525584369850 6691757 9 18273215335221295192 > 636.84 14.53 6.46 1.48 3.31 13.99 0.09 -18.34 -6.04 -1.66 -0.65 -0.67 1.09 -0.73 > 1436.917 > 335.3 > 2 5 10 $$$$