53812189 -OEChem-03292411453D 35 37 0 1 0 0 0 0 0999 V2000 -2.2815 0.5105 0.6857 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0184 -1.5310 -1.7018 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7831 1.6456 1.3062 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 0.3079 -1.5250 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0397 0.3207 -0.0300 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3587 1.9460 -0.7887 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6263 -1.3049 0.6854 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0698 -1.2147 0.9360 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2346 -0.4087 0.3098 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7794 -1.2390 -0.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2594 -1.2539 -0.5438 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4760 0.1617 -0.0343 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6791 0.2963 0.8818 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3215 -0.1055 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 0.9046 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1133 1.5634 -0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6048 0.9221 -0.3477 C 0 0 1 0 0 0 0 0 0 0 0 0 4.2198 0.2462 0.8823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -1.7674 0.8890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0194 -1.0203 1.1925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3399 -2.2404 -0.8890 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5871 -0.7651 -1.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4868 -1.9982 0.2287 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5708 0.8736 -0.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5612 -0.3241 1.7764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6018 0.0159 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7645 2.1384 -0.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9393 1.9668 -0.3571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7487 -2.4073 -2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8795 -1.9713 0.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2995 0.4396 0.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8345 0.6876 1.8102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5588 1.7032 1.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8884 -2.8619 1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 0.7964 -2.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 33 1 0 0 0 0 4 17 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 16 1 0 0 0 0 6 15 1 0 0 0 0 6 16 2 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 30 1 0 0 0 0 8 18 1 0 0 0 0 8 19 2 0 0 0 0 9 10 1 0 0 0 0 9 20 1 0 0 0 0 10 11 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 12 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 15 2 0 0 0 0 15 17 1 0 0 0 0 16 27 1 0 0 0 0 17 18 1 0 0 0 0 17 28 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 34 1 0 0 0 0 M END > 53812189 > 0.6 > 1 22 36 27 25 31 32 6 23 12 34 28 17 15 10 29 14 3 30 5 33 35 21 20 2 26 18 11 7 4 16 8 24 19 13 9 > 24 1 -0.56 11 0.28 12 0.28 13 0.28 14 -0.07 15 0.05 16 0.04 17 0.46 18 0.25 19 0.44 2 -0.68 27 0.15 29 0.4 3 -0.68 30 0.4 33 0.4 34 0.06 35 0.4 4 -0.68 5 0.05 6 -0.57 7 -0.53 8 -0.7 9 0.54 > 3.6 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 7 donor 3 5 6 16 cation 3 7 8 19 cation 5 1 9 10 11 12 rings 5 5 6 14 15 16 rings 7 7 8 14 15 17 18 19 rings > 19 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 03351BDD00000001 > 39.6124 > 66.016 > 10062212 137 18342735243542682351 11471102 20 17968088755195180326 11578080 2 18054472968305548745 11796584 16 16773530892781047478 12236239 1 18413953888295742643 12500047 106 16988561312225270815 12553582 1 18260267455974554884 12670546 56 18272361005832801873 13167823 11 18342738550372094655 13583140 156 15267334128425656982 13675066 3 18186519886816140929 13760787 5 17967813864297781020 14004511 7 18342176678682110057 14251717 144 18187635934184141866 14576447 43 18265604566756719590 15375462 189 18334292058955272432 16945 1 18113900511319536220 1813 80 17822582594620968462 18186145 218 18114463482341696804 19026448 4 16487258789476613132 200 152 18339067294227180407 20281475 54 18186800309230302382 20645477 70 17458345226030453290 21065201 7 17275107244989770359 21267235 1 18187934932711712514 2255824 54 18189618426726828276 22646028 1 18412821417110113887 23175994 123 16877661258170494525 23402539 116 17561362872931466333 23557571 272 16558757849283391759 23559900 14 16917360216418243260 23598291 2 18411131420694321391 474 4 18046062928539865852 5104073 3 18410008866302895299 5281201 14 15864070974809891574 573450 72 18131063844689555555 633830 44 18263938781213427908 7064713 232 18131057213033554746 7495541 125 15140970573039616852 77492 1 18341894121157362947 84936 182 17981328103233341320 9862522 239 18196089946305152773 9981440 41 17257082100520262553 > 347.61 9.73 1.76 1.22 3.64 0 -0.18 0.22 1.44 -0.21 -0.06 0.46 0.1 -1.99 > 740.628 > 191.6 > 2 5 10 $$$$