60193387 -OEChem-03292402153D 56 59 0 1 0 0 0 0 0999 V2000 -5.4937 -3.3819 1.5406 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4546 2.4228 1.2942 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4926 4.7972 0.3816 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1899 0.2909 0.4004 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 1.5512 -0.2489 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8826 -2.4311 -0.5053 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5858 -0.1159 -0.0731 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1701 0.2520 0.4091 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5973 0.4084 -1.5183 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9301 -1.5976 0.0554 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8232 1.7138 -1.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1345 -0.7989 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5427 -2.0802 -0.4035 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1714 -2.0048 1.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1876 2.5657 0.3141 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7599 -0.5244 0.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5656 -3.0220 -0.7703 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1950 -1.4777 -0.2214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3048 3.9139 -0.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2075 -2.7247 -0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5866 -1.1706 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5176 6.1193 -0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7563 -0.9124 -0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1491 -0.6051 0.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6563 -0.0766 1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9999 -0.8329 -0.9946 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0142 0.2242 1.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3578 -0.5321 -0.8893 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8649 -0.0035 0.2977 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0026 0.0330 -0.7438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3193 0.4782 0.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1447 0.3798 1.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6110 0.5606 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0828 -0.2745 -2.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8475 -1.8066 -0.5094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2258 1.9255 -2.3033 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5041 2.5514 -1.2298 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 -3.3821 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0058 -1.4392 1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2844 -1.8470 2.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4163 0.4388 0.4918 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 -4.0077 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3445 4.2536 -0.3191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9522 3.8427 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5210 -3.4797 -0.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6500 -3.6198 2.4704 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8686 6.7499 0.4594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5338 6.5239 -0.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1414 6.1210 -1.1813 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0057 0.1068 2.1259 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6183 -1.2444 -1.9262 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4037 0.6359 2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9618 -0.7336 -1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0259 0.3249 -0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7008 0.6479 -1.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0266 -1.0344 -0.9880 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 46 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 29 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 38 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 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 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 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 13 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 19 1 0 0 0 0 16 18 2 0 0 0 0 16 41 1 0 0 0 0 17 20 2 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 21 23 3 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 50 1 0 0 0 0 26 28 2 0 0 0 0 26 51 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 30 54 1 0 0 0 0 30 55 1 0 0 0 0 30 56 1 0 0 0 0 M END > 60193387 > 0.8 > 1 5 9 8 3 6 7 4 2 > 37 1 -0.68 10 0.37 11 0.3 12 -0.14 13 0.1 14 0.28 15 0.57 16 -0.15 17 -0.15 18 0.07 19 0.34 2 -0.57 20 -0.15 21 -0.07 22 0.28 23 -0.07 24 0.07 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.56 30 0.28 38 0.4 4 -0.36 41 0.15 42 0.15 45 0.15 46 0.4 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.87 8 0.44 > 6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 cation 1 6 donor 5 5 7 8 9 11 rings 6 12 13 16 17 18 20 rings 6 24 25 26 27 28 29 rings 6 6 7 8 10 12 13 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 03967A6B00000001 > 93.1096 > 56.071 > 100830 39 18411697648287804292 10411042 1 18051691337601136183 10670039 82 18342174436962415200 10937287 8 17618502078250052133 11059845 2 17687998957425518368 11315181 36 16950281840532121639 12107183 9 17613989699951934098 12166972 35 17676773187822780452 12236239 1 17821723936602195010 12596602 18 17748819722620822378 12788726 201 18334288760336435347 13974486 27 18270405022789590252 14856354 85 18263647427480601078 15183329 4 17846779599081108410 15400415 2 17546445579967485048 15419008 47 18130787884598774088 155225 5 18268145354073105108 17093844 174 9799691485040668486 17627616 140 17973171917852885884 18336668 15 18114181968657565877 18608769 82 18341054116007801626 19611394 137 18043822102314972563 20771845 165 18129952174141773486 20771845 35 17690002662796745011 21033650 10 18191330216376457910 21796203 349 17975446751686046571 21859007 373 18129647644418199578 21927370 108 18337687407393031635 22122407 14 16009040440787348828 22956985 138 17250350856544874547 23523788 1 11885992993924252485 23559900 14 17774999129207386514 24771293 8 18201444628504790177 25019877 29 16916516959909738031 3418910 222 18263659505687838236 445580 37 18410016529415977422 469060 322 18267043750663679907 48014 12 18187373099592629364 497634 4 15697986458053273181 508706 21 18271233929200268776 550186 7 18201438021911140052 57527585 21 17910645723780261477 58902169 19 12751237035089195994 9849439 229 17761494690528677805 9981440 41 18263643961947681211 > 583.95 18.71 5.24 1.22 48.35 10.29 0.14 -4.13 0.53 -9.87 0.18 -0.33 -0.23 1.63 > 1257.61 > 320.9 > 2 5 10 $$$$