54728034 -OEChem-05102408183D 44 45 0 1 0 0 0 0 0999 V2000 -1.3074 -4.0497 -0.9295 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.3950 -1.6810 -2.2294 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2831 -2.1224 0.6811 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 2.6698 -1.1502 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2929 3.0161 -1.4405 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0493 -1.0011 1.1027 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7880 -1.9998 2.3683 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8811 1.4092 -1.0133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5860 0.2400 0.5152 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0482 1.1738 0.6761 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7872 0.6712 0.1549 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4772 -0.0487 -0.3796 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2739 -1.5731 -0.5441 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3929 1.6105 -0.9105 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8065 -0.2841 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7142 2.2081 -0.4169 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7271 1.1202 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1335 -0.0837 0.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6055 -2.3100 -0.7728 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6486 -1.9179 -1.7272 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3134 -1.5320 1.3408 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7054 0.9530 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7061 1.1249 1.2505 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4153 2.4066 2.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4797 1.3118 0.9967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7322 0.3741 -1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5444 1.0955 -1.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5283 2.8627 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 1.5605 0.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2514 0.7831 -0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5196 -0.0923 1.4730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2902 -2.1982 0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9494 -2.9703 -1.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5998 -1.3809 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2324 -1.6520 -2.7028 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3388 3.1562 -0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1189 3.3889 -1.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5913 -1.7588 1.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6485 0.2671 1.9303 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1307 2.5483 2.8383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 2.3771 2.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4614 3.2867 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7347 1.2993 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 0.2794 0.2374 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 21 1 0 0 0 0 4 14 1 0 0 0 0 4 36 1 0 0 0 0 5 16 1 0 0 0 0 5 37 1 0 0 0 0 6 18 1 0 0 0 0 6 38 1 0 0 0 0 7 21 2 0 0 0 0 8 22 2 0 0 0 0 9 12 1 0 0 0 0 9 22 1 0 0 0 0 9 31 1 0 0 0 0 10 23 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 25 1 0 0 0 0 12 13 1 0 0 0 0 12 26 1 0 0 0 0 13 19 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 27 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 22 23 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 54728034 > 0.8 > 1 14 10 4 12 11 6 7 9 5 13 8 3 2 > 28 1 -0.29 10 -0.99 11 0.14 12 0.3 13 0.28 14 0.28 15 -0.12 16 0.28 17 0.14 18 -0.06 19 0.58 2 -0.29 21 0.71 22 0.57 23 0.33 3 -0.43 31 0.37 36 0.4 37 0.4 38 0.45 4 -0.68 43 0.36 44 0.36 5 -0.68 6 -0.53 7 -0.57 8 -0.57 9 -0.73 > 5.2 > 12 1 10 cation 1 10 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 11 14 15 16 17 18 rings 6 3 11 12 13 15 21 rings > 24 > 6 > 0 > 0 > 0 > 0 > 1 > 10 > 0343156200000001 > 61.2717 > 60.934 > 10382601 240 18191879932812895336 11578080 2 16198469981503197723 11640471 11 18413393141771703713 12035759 4 18191846019745994343 12293681 160 17545310238840148057 12553582 1 17970047990743445962 12633257 1 17822584806603187169 12788726 201 18057320806895777439 13009979 54 18125973105542262219 13140716 1 18261388996705967608 13583140 156 17604703362066022571 13965767 371 18197489628184575376 14178342 30 18122891299462398704 14713325 29 17912666862042595974 14787075 74 17177986510909161730 14955137 171 18337962173245515290 15534591 1 18193850455223704908 16752209 62 17916014853305681735 16945 1 18042667456402292514 17980427 23 18197758073063933512 20157964 124 18052540964126969249 20691752 17 18196368126287548031 20739085 24 17979361858672521210 21524375 3 18337684099656341841 21756936 100 17754476843258858756 22112679 90 18265870571683008714 22182313 1 17761760777079937950 22620623 9 17273707661297945303 22907989 373 17984422111852362965 23184049 59 18336266756132569536 23419403 2 17112483947718977682 23557571 272 17559391560040705560 23558518 356 17761220207579097661 23598288 3 18057879337048451750 23598291 2 18337666511854506852 25147074 1 18262793107530244728 2748010 2 17544456580120635494 3060560 45 18197505025694903359 3380486 77 17613948064059249503 3797600 57 18197521669183662865 394222 165 18335434447199763288 427121 178 17417530203393128443 474 4 18198629839486716537 6034566 193 16736651279709917468 6287921 2 17842572747027691237 6992083 37 18410283718529718452 7164475 11 18125715935864256590 7832392 63 18339361967617324828 81228 2 17616816973379354073 90525 40 18342172318952902750 9999458 23 17967541151059628754 > 452.47 6.59 3.92 1.87 1.48 1.81 0.22 -4.9 1.34 1.81 -0.81 -0.03 0.19 -3.05 > 925.856 > 260.4 > 2 5 10 $$$$