841556 -OEChem-03282420293D 38 39 0 0 0 0 0 0 0999 V2000 1.3725 1.3322 -0.0574 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9898 -2.4583 -0.3408 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0533 2.2395 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7014 0.4373 0.2017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7030 -3.4419 0.8522 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0959 0.2026 -0.0422 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9931 2.6461 -0.1145 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0481 0.3184 0.0721 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3607 -1.0334 0.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9453 -1.1925 0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2865 0.0144 0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7295 0.2891 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3247 -2.1605 0.1813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2476 -2.4491 0.2660 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0364 0.8603 -0.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6335 1.6017 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1052 1.6239 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7378 -3.6773 -0.2656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 2.6618 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0572 -3.4911 -0.9840 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2376 2.0765 0.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0295 0.7220 0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3328 2.8783 -0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6919 -2.2853 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1824 -2.0024 -0.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8869 -3.1077 -0.1447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6782 -0.4759 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1674 -4.4837 -0.7394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9196 -3.9277 0.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7202 3.7104 -0.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6560 -4.4053 -0.9461 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6294 -2.6740 -0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -3.2199 -2.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1942 2.5789 0.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6858 -0.1284 0.3607 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9088 2.6763 0.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1706 3.9562 -0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8733 2.5337 -1.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 14 1 0 0 0 0 2 18 1 0 0 0 0 3 15 1 0 0 0 0 3 23 1 0 0 0 0 4 17 1 0 0 0 0 4 22 1 0 0 0 0 5 14 2 0 0 0 0 6 15 2 0 0 0 0 7 16 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 16 17 1 0 0 0 0 17 19 2 0 0 0 0 18 20 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 841556 > 0.8 > 1 41 46 84 5 66 23 12 17 24 67 9 62 87 57 37 73 10 50 78 36 75 6 85 70 88 89 33 38 4 49 20 81 31 65 58 18 40 11 79 56 30 52 43 76 53 63 25 55 22 7 44 26 42 86 8 82 51 83 60 3 16 71 54 28 72 15 48 21 59 35 74 39 47 29 61 19 34 2 45 68 13 77 14 32 27 69 80 64 > 26 1 -0.08 10 -0.09 11 0.1 12 -0.05 13 0.18 14 0.81 15 0.81 16 0.71 17 0.05 18 0.28 19 -0.15 2 -0.43 21 -0.15 22 -0.01 23 0.28 27 0.37 3 -0.43 30 0.15 34 0.15 35 0.15 4 -0.28 5 -0.57 6 -0.57 7 -0.57 8 -0.49 9 -0.18 > 8 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 1 9 10 11 12 rings 5 4 17 19 21 22 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 000CD75400000001 > 47.8251 > 35.523 > 10050765 1 18339361985371927630 10090160 65 18334854983297522133 10411042 1 17328865392034477715 10493431 412 18409730685550697789 10871710 139 18266740362721938047 1100329 8 18338510829616788954 11135609 187 18337094702228261541 11578080 2 17201904033008581874 12107183 9 18335408034173804906 12553582 1 16682605382857940363 12788726 201 18048589619308537930 13140716 1 18334292050587351754 13540713 5 18262786467690549594 13583140 156 16734368427155560946 13590594 115 17762060239301297179 138480 1 17402331469463235327 14765038 42 18129964342136965969 14787075 74 18272366486348435997 14790565 3 18339929212237823049 14931854 50 18196345196480476719 15196674 1 18337674109862883809 16087824 20 18339643473529744943 17138139 8 17770742906958654767 18681886 176 18050842226512933730 19427546 62 18337674092720015793 19591789 44 18338516322415158475 20028762 73 18128526068758239823 20642791 13 18123746715107826388 20645477 70 17975692793319733869 21197605 99 18337122211456810875 21236236 1 18268993261793647190 21307412 95 17842867472485290174 23227448 37 18340770446028100052 23557571 272 18055084409030026892 23558518 356 18115874186178403682 23559900 14 17832418696947208921 239999 70 18127414449305815686 25147074 1 18187355580731640970 283562 15 18120084245870679882 3178227 256 18120949312529363186 335352 9 18410013200900758022 33824 294 18264209106370453377 350125 39 18264208007154471420 474 4 18337392643175693872 474229 33 18409168801060135937 5104073 3 18189623752470646561 5171179 24 17556010638741596489 5486654 2 18412548695345766013 59554788 62 17749658671509551156 59755656 520 18335137605404703260 633830 44 18200314295184201157 6438718 38 17989199391455259895 7808743 9 18338232777660402440 8272917 22 17981327785974739301 9709674 26 17904769878128182035 9999458 23 18190183390967105366 > 436.98 10.38 4.77 0.69 0.37 3.72 0.02 -9.18 0.31 -1.76 0.43 -0.11 0.25 -1.14 > 918.364 > 248.6 > 2 5 10 $$$$