9668037 -OEChem-05042417133D 39 41 0 0 0 0 0 0 0999 V2000 4.3321 0.0312 2.5793 Cl 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 3.8019 -0.3106 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7761 -3.5377 -0.1681 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.5261 0.8428 0.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2524 2.7602 0.0427 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1151 -1.0388 -0.1344 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3035 -2.5582 -0.1208 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 -1.5879 -0.0944 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3039 0.0785 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4916 -1.1102 -0.1563 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7381 0.6752 1.0258 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6559 0.6330 -1.3885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0349 -1.1044 -0.0516 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0360 -2.3741 -0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2025 0.6199 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6302 -2.2607 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5240 1.8266 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4418 1.7843 -1.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 -1.6278 -0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8133 0.2630 -0.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4087 -0.7596 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9049 1.1312 -0.0132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 2.3812 -0.2517 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8820 -2.0214 -0.0800 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3402 1.5251 0.0302 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7237 1.6269 0.0679 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3261 0.1825 -2.3220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0754 -2.6721 -0.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 2.2942 1.9005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7081 2.2057 -2.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4897 -2.7004 -0.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 0.6874 -0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4006 -1.2027 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7222 2.2026 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1085 -3.1036 -0.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0058 -3.5303 -0.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7541 2.2370 0.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5776 0.9444 0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7815 2.2576 -0.8241 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 23 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 25 2 0 0 0 0 6 10 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 36 1 0 0 0 0 8 24 2 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 11 17 1 0 0 0 0 12 18 2 0 0 0 0 12 27 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 13 24 1 0 0 0 0 14 28 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 15 25 1 0 0 0 0 17 23 2 0 0 0 0 17 29 1 0 0 0 0 18 23 1 0 0 0 0 18 30 1 0 0 0 0 19 21 1 0 0 0 0 19 31 1 0 0 0 0 20 22 2 0 0 0 0 20 32 1 0 0 0 0 21 33 1 0 0 0 0 22 34 1 0 0 0 0 24 35 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 9668037 > 0.8 > 2 15 56 75 52 30 36 83 31 49 9 70 65 47 17 20 62 32 69 50 43 39 33 84 29 80 38 79 13 51 85 48 16 14 21 78 18 86 5 46 45 72 54 40 42 28 44 22 4 63 61 24 71 37 19 10 11 74 60 27 55 76 12 26 59 67 77 64 66 73 8 81 82 41 68 7 25 35 34 57 58 1 53 6 23 3 > 36 1 -0.18 10 0.17 11 0.18 12 -0.15 13 0.09 14 -0.11 15 0.09 16 0.46 17 -0.15 18 -0.15 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.3 25 0.63 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.06 36 0.4 4 -0.43 5 -0.57 6 -0.57 7 -0.44 8 -0.49 9 0.05 > 6 > 7 1 5 acceptor 1 7 donor 1 8 acceptor 3 6 7 16 cation 5 3 6 10 14 16 rings 6 13 15 19 20 21 22 rings 6 9 11 12 17 18 23 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 009385C500000002 > 66.1523 > 35.522 > 10 15 18040439889057796561 10190108 129 17022891343296267624 10280341 67 18199739418719132760 10411042 1 17762339116144956214 11273773 38 18337674221490498044 1200032 147 18186806907265251386 125118 31 18337111155915337881 12539765 74 17773884100215834671 12661589 4 10087630503490465036 1361 87 12750950100127936140 13617811 41 18412819175538989497 13782708 43 9727628406687731763 13878862 14 18265879294508360262 13944108 23 18412827980437944392 14142895 15 18412543224527537383 14168556 18 18336833091527925387 14294032 229 18127415772140658934 14537116 161 17060335189451125537 14565420 104 18113336375739370683 14931854 50 17775014517885167688 15183329 4 17561367258177277313 15198563 99 17481419804463649806 155225 6 18263087772199281492 15840311 113 18335707088177344879 15979999 66 17481436975938136350 19053607 189 18340477946065422216 19302320 297 18261111898480727408 19427546 62 18409732833056126910 19438510 23 18042121119683079160 20058555 10 18411138000937854541 20691028 202 18340767049146591129 21298829 104 18409169947516113701 21315764 268 18117838802877131143 21344244 181 11599714087218055101 21585482 111 18334294253731871932 23522609 53 17559689347978284353 23559900 14 18198059183914462966 23569943 247 9943539513709034013 245318 6 17533797149881317316 270888 7 18338517542697567094 2748736 6 18410002243663920605 34797466 226 17917435272722370255 3918712 181 18342453785498616528 393628 194 18119530083726509948 397830 11 17968112932051698555 406291 66 10087377603184901940 4073 2 18261115196973380731 44249763 50 17488447745258936950 44317340 157 18130788936491435687 444735 82 18338238155407953749 445580 167 18341603816666967047 465052 167 7925638804257659618 5104073 3 18040998440364080643 5109719 28 18335994116451843097 5219985 13 18341610442731191238 5372103 7 16055732422390640778 54583773 228 18412541047279798919 5718773 13 9439413414634328468 59682541 52 16773806870326018174 6898599 12 18201433731603347279 7808743 9 18194680600142016658 960060 61 12679464222662497442 9849439 229 18408884066224638838 > 515.98 23.25 3.97 1.15 31.89 0.17 0.59 -23.92 0.1 -4.66 -0.54 -2.49 -0.27 -0.62 > 1087.687 > 293.8 > 2 5 10 $$$$