5352020 -OEChem-04262409033D 58 61 0 1 0 0 0 0 0999 V2000 1.7987 2.2828 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5298 0.4513 0.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1212 1.4730 1.8714 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3733 3.6708 -1.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1744 0.8590 -1.7242 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2329 -1.8297 -0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7122 2.0941 0.8495 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2716 2.4985 0.6211 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7052 1.4061 0.0523 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9164 -1.2736 -0.5949 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1076 -5.1641 -0.2034 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3654 1.7849 0.5018 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8443 3.1999 0.2305 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6790 0.7427 -0.3915 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3089 3.2350 0.2048 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1578 0.9297 -0.4370 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7685 4.6027 -0.1992 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2650 -0.0337 0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0211 -1.3174 0.1747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8724 0.9151 0.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2026 0.3622 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3131 -0.9876 -0.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0914 -2.3257 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3391 1.1737 0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5634 -1.5353 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5884 0.6235 0.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7006 -0.7283 -0.3108 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4566 -3.0688 1.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7403 -2.5372 -1.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -4.0226 1.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -3.4911 -1.2350 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1187 -4.2338 -0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0737 2.0612 -1.1588 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6540 -1.8173 0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4486 1.7598 0.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2046 3.8738 1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -0.2661 -0.0343 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9181 2.9931 1.2007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8008 0.3594 -1.3043 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6753 4.6102 -0.1229 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 5.3942 0.4441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0012 4.8379 -1.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4782 0.5840 2.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2427 4.6334 -1.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9230 1.7349 -2.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6518 -2.5881 -0.6071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 -2.9154 2.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4637 -1.9721 -2.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7452 -4.5944 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2544 -3.6517 -2.1858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3567 2.7637 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2797 2.7384 -1.4890 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9766 2.6483 -0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 1.3286 -1.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1013 -2.6406 0.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6011 -2.2050 0.1130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8691 -1.0432 1.2413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2286 -5.5819 0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 43 1 0 0 0 0 4 13 1 0 0 0 0 4 44 1 0 0 0 0 5 14 1 0 0 0 0 5 45 1 0 0 0 0 6 19 1 0 0 0 0 6 22 1 0 0 0 0 7 20 2 0 0 0 0 8 24 1 0 0 0 0 8 51 1 0 0 0 0 9 26 1 0 0 0 0 9 33 1 0 0 0 0 10 27 1 0 0 0 0 10 34 1 0 0 0 0 11 32 1 0 0 0 0 11 58 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 23 1 0 0 0 0 20 21 1 0 0 0 0 21 22 1 0 0 0 0 21 24 2 0 0 0 0 22 25 2 0 0 0 0 23 28 2 0 0 0 0 23 29 1 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 31 50 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 34 55 1 0 0 0 0 34 56 1 0 0 0 0 34 57 1 0 0 0 0 M END > 5352020 > 1 > 1 26 12 17 36 38 10 39 20 13 33 25 16 24 9 22 27 35 34 23 5 2 3 6 14 29 11 15 8 4 28 37 32 30 31 21 18 7 19 > 43 1 -0.56 10 -0.36 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 18 0.09 19 0.05 2 -0.36 20 0.47 21 0.09 22 0.08 23 0.03 24 0.08 25 -0.15 26 0.08 27 0.08 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 0.08 33 0.28 34 0.28 4 -0.68 43 0.4 44 0.4 45 0.4 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.15 51 0.45 58 0.45 6 -0.16 7 -0.57 8 -0.53 9 -0.36 > 6.2 > 18 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 21 22 24 25 26 27 rings 6 23 28 29 30 31 32 rings 6 6 18 19 20 21 22 rings > 34 > 0 > 5 > 0 > 0 > 0 > 1 > 21 > 0051AA5400000001 > 130.4238 > 91.44 > 10050765 1 18410292485591840363 10411042 1 17978229361749276282 10675989 125 18342463655481181656 1100329 8 17835525920896666497 11578080 2 17605546656997867447 11963148 33 18267858579249578863 13009979 54 17843969148064341955 131258 43 17272867403141056414 13140716 1 17909261730846022379 133893 2 18198645270982393066 13540713 5 18202286862705864313 13590594 115 17905618704766712002 138480 1 18266742381308763026 140371 6 17768251215640924891 14790565 3 18122625217516289617 15082195 135 18267844186997831693 15439362 3 18409166597789288316 15775530 1 17897472624869947203 15927050 60 18268712890930350871 16728300 4 17607768835250534200 17492 89 18411418380798261411 18681886 176 18340481296319618360 19319366 153 18198899399944735807 20028762 73 18269833267360609380 20567600 347 18335984267738794962 21033648 144 17824528897642845309 21033648 29 17982165931304541152 21133410 230 17466267349301723146 21133665 82 18266462191413679332 2132832 1 17913767219889907041 22149856 69 18268730462258023411 22311459 1 18195244641217292409 23366157 5 18335421227422242354 23559900 14 18266733593969452795 244849 19 17895778230754978275 24771750 20 18263659484096522366 3298306 158 18340206387766998069 3411729 13 18409442600577107738 4017518 198 18201721817193693502 4058900 60 18261684782450398156 4066623 53 17900252009860397453 4280585 95 17978505339104466674 5104073 3 18340772542736941051 5109719 28 18194411206686406723 5265222 85 18120945168250295900 59755656 215 18411140246772792174 67856867 119 18411694353372947435 9981440 41 18265050425780969427 > 635.14 12.29 6.32 1.1 19.12 2.52 -0.03 -1.97 -1.55 -10.28 -0.26 -0.78 0.11 0.25 > 1387.735 > 341.7 > 2 5 10 $$$$