14536526 -OEChem-04262421403D 56 58 0 1 0 0 0 0 0999 V2000 -0.7030 3.1942 1.2874 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9588 -1.4586 -0.2010 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8262 0.4672 -0.2005 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2776 -2.9610 0.2146 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2868 0.4419 -0.2363 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9955 -0.9585 -0.5097 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0610 -1.5348 0.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4690 0.9042 0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9549 1.3093 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -1.1007 -1.9872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 -3.7001 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2808 -3.4767 1.1475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6568 2.1352 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0073 2.5804 0.2403 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6273 0.1525 -0.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 0.9352 -1.1661 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9050 0.5888 0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9443 2.5672 1.2005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2118 -5.1758 0.0740 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5924 -2.7295 1.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1262 3.4146 0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0634 1.7959 0.9051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1636 1.7703 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2000 3.0099 -0.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0683 -0.2266 -0.0707 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -0.2248 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 -1.7197 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0818 -1.5034 -0.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7482 -1.3525 1.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0035 -1.0062 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2454 -0.1947 -2.5939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6093 -1.7818 -2.4277 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2977 -1.6196 -2.1838 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -3.3933 -0.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5727 -3.5630 1.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5131 -4.5221 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9326 -3.4358 2.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 -0.7579 -0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2105 -0.0071 -1.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 3.5090 1.7268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7235 -5.6972 0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7642 -5.3432 -0.8571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2341 -5.6590 -0.0369 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5643 -1.7453 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8980 -2.6120 -0.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3845 -3.2933 1.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1729 4.3912 0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0305 2.1608 1.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0027 1.4430 -1.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0604 3.6599 -0.8444 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3266 1.4535 -0.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2460 0.0004 0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8933 0.2119 -1.5045 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0325 -2.2074 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6716 -1.9885 -1.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3005 -2.1618 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 25 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 5 51 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 16 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 20 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 18 1 0 0 0 0 14 21 2 0 0 0 0 15 17 2 0 0 0 0 15 38 1 0 0 0 0 16 23 1 0 0 0 0 16 39 1 0 0 0 0 17 22 1 0 0 0 0 17 25 1 0 0 0 0 18 22 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 24 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 23 24 2 0 0 0 0 23 49 1 0 0 0 0 24 50 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 M END > 14536526 > 1 > 8 11 1 4 5 10 9 12 2 6 3 7 > 31 1 -0.2 11 0.27 12 0.27 13 0.1 14 0.1 15 -0.15 16 -0.15 17 0.09 18 -0.15 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.54 26 0.3 3 -0.57 38 0.15 39 0.15 4 -0.81 40 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.37 6 0.37 7 0.27 8 0.1 9 0.1 > 8.4 > 7 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 13 14 rings 6 8 13 15 17 18 22 rings 6 9 14 16 21 23 24 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00DDCF4E00000008 > 111.8601 > 35.551 > 10119406 146 17983024353949666262 10764073 3 18200335293917172731 107951 10 18339079272490153015 10906281 52 17845665733377210548 10940486 97 18260837011936130036 1100329 8 17904755588313591603 11135609 12 18339077228507953704 11756154 5 18411416219727689280 12107183 9 18127431135776591771 12549972 3 18059277855746182560 12553582 1 17688865762760211637 12643181 29 18264770966225737862 12645989 146 18197217173446820919 12788726 201 18115583893143373890 13140716 1 18272093832981415616 13540713 4 18270669991509948992 13690498 29 18266757942254851950 13941206 138 18192995919882340986 14251757 5 18409730660054869378 14790565 3 18050852113601716144 14866123 147 18411141312009448043 15230672 131 18117279160634862806 15322534 239 18268990873876616702 15927050 60 18267864974275793983 16719943 64 18267018367322745610 17627616 140 17761777260637120010 19958102 18 18192427468735301148 20739085 24 17040910443967211937 21267235 1 18059850628474984125 221490 88 18270118041352582496 22182313 1 18128525158304092776 22849339 104 18339095825647565774 23466295 7 18338244850475426296 23559900 14 18059558184362718304 3380486 145 17559100197812305409 3383291 50 18341323405724404754 340366 18 18187089429713589452 3737641 26 17906178699940869368 3759504 43 18335980861618602813 4058900 60 17976823082293496989 4073 2 18411694392945063856 4409770 3 18335138709290581591 484989 97 18336541707860696029 5104073 3 18343862230540377912 513202 73 18188221990993077051 5309563 4 17329696030060859050 57527585 103 18057350355769483733 58260988 521 18189920651059720473 59755656 520 18188769440388206821 6138700 20 17913203166250962932 70251023 43 17769634718690150175 7097593 13 17330562454457384363 9709674 26 18199172048658346088 > 538.68 10.72 5.83 1.25 18.92 5.5 0.18 1.91 2.45 -7.46 -1.77 -0.74 -0.15 2.56 > 1124.156 > 307.7 > 2 5 10 $$$$