70457228 -OEChem-05142401443D 69 72 0 1 0 0 0 0 0999 V2000 5.4714 -1.2866 -0.3689 P 0 0 0 0 0 0 0 0 0 0 0 0 1.7610 1.5133 1.8146 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8728 -2.3686 0.1427 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4340 2.4608 -1.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 0.1669 -0.4992 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 1.1251 1.6343 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7018 -2.3571 1.5742 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1986 -1.2567 1.0787 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 -2.3149 -0.1373 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3766 -1.6418 -1.5145 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5533 1.0815 -0.2792 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7093 1.7822 0.2678 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0049 1.2517 -0.3567 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1497 -0.2818 -0.0569 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6452 1.9064 0.4500 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4466 -0.3966 0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8424 -1.0584 -0.4255 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3835 3.2672 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4950 -0.8564 -0.6755 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1327 3.3603 0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2250 2.0343 0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5363 1.5107 -0.4476 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7177 1.2095 -1.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6569 0.0181 -0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0288 1.7441 -0.1030 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4839 -0.8300 -2.2231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7026 -2.3208 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6953 2.4004 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6769 -0.4889 0.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8869 0.6436 0.5015 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7184 -2.8154 0.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7720 -1.9234 0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8082 -2.4446 1.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5734 -2.8343 -1.2745 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7817 1.5906 1.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 1.4082 -1.4391 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2550 -0.3865 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4730 -0.5220 1.1966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3139 -0.9549 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7746 -1.1778 -1.5109 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9442 3.8825 0.8278 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 3.6291 -0.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5927 3.9458 -0.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3136 3.8981 1.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2672 1.9821 1.2504 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1139 3.0942 -0.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4965 1.6350 -1.5369 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8225 2.2484 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1248 0.7876 -2.3721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 0.6685 -2.1563 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2625 0.1576 -2.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4578 -1.1329 -2.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7378 -1.5189 -2.6362 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9912 -3.0437 -0.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3105 2.1689 2.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0795 -2.8409 -0.1627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5301 3.4394 -0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 2.0796 -0.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7962 2.3921 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4810 0.1265 0.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 -0.1859 0.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8028 -3.8765 0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9605 1.9912 1.4044 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0513 -3.2182 1.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5578 -2.7920 0.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2969 -2.2314 2.5068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2508 -2.0167 -1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2410 -3.5054 -1.8207 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 -3.3937 -0.9414 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 15 1 0 0 0 0 2 55 1 0 0 0 0 3 17 1 0 0 0 0 3 56 1 0 0 0 0 4 25 2 0 0 0 0 5 30 1 0 0 0 0 6 30 1 0 0 0 0 6 63 1 0 0 0 0 7 32 2 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 37 1 0 0 0 0 15 20 1 0 0 0 0 15 25 1 0 0 0 0 16 17 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 24 1 0 0 0 0 19 26 1 0 0 0 0 19 27 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 22 24 1 0 0 0 0 22 28 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 29 2 0 0 0 0 25 30 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 31 2 0 0 0 0 27 54 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 29 32 1 0 0 0 0 29 60 1 0 0 0 0 30 61 1 0 0 0 0 31 32 1 0 0 0 0 31 62 1 0 0 0 0 33 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 M END > 70457228 > 1 > 1 49 21 28 43 47 33 15 40 44 29 51 34 50 11 30 38 26 16 25 4 31 10 41 42 48 18 27 36 46 13 3 32 9 8 22 24 6 37 12 19 2 14 23 17 35 20 39 7 5 45 > 29 1 1.51 10 -0.7 15 0.34 17 0.28 19 0.28 2 -0.68 22 0.14 24 -0.28 25 0.45 27 -0.29 29 -0.14 3 -0.68 30 0.62 31 -0.14 32 0.54 33 0.28 34 0.28 4 -0.57 5 -0.55 54 0.15 55 0.4 56 0.4 6 -0.68 60 0.15 62 0.15 63 0.4 7 -0.57 8 -0.55 9 -0.55 > 7.4 > 13 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 5 11 12 15 18 20 rings 6 11 12 13 14 16 17 rings 6 13 14 19 21 22 24 rings 6 19 24 27 29 31 32 rings > 34 > 7 > 2 > 0 > 0 > 0 > 1 > 9 > 0433178C00000001 > 98.6796 > 66.078 > 10319926 262 18413102853558791153 11135609 12 18408327709267192849 11456790 92 18131364003665470553 117089 54 18336557100211972155 11963148 33 17904200673991234475 12166972 35 17749113292336149910 12422481 6 17489587852996404892 13073987 5 18337390547089306408 13140716 1 18341335479388591897 13402501 40 18271242734246981966 13533116 47 18268715072377221176 13757389 114 16033238900556242124 13782708 43 17749386009489727251 13811026 1 18413384336887870879 14341114 176 18264491853058618065 14415360 78 17686053895708387685 14420673 8 18410294679534203635 14528608 73 8430326731085478531 14790565 3 16973371266777295489 14856354 85 15792311284563596841 14955137 171 18410857685370068961 15064986 96 17846235328182907887 15183329 4 18412826897520058334 15510800 12 18129948858912317142 15927050 60 17766561635825715974 17492 89 18266456705933086723 1813 80 17676201381900366068 18393751 57 16546058734901925353 18608769 82 18341613694822936518 1979834 28 17846502522066526166 21267235 1 18410019852771163301 21279426 13 18411135814213613893 21682296 61 18342745121957024151 21792934 111 18410864279046760227 22223350 30 17629755944906309307 23522609 53 18045533917233778356 23559900 14 18342171155312346188 3004659 81 18335144159825386348 335352 9 18340204094946059021 3383291 50 18335134327844334906 338550 245 18409168831061486862 34797466 226 16154269571465056437 350125 39 18409736183757260879 4144715 1 18336834186179654745 439807 62 18113337500709467979 460360 51 18199208242516145333 46194498 28 17677330649109015908 463206 1 18271238426178642854 5104073 3 18272651268144107640 513202 73 18260556632402484593 56633871 153 18270401728158296711 59755656 215 18339641122794555980 > 650.73 16.02 3.96 1.39 7.81 0.29 -0.18 -12 3.7 -0.04 0.4 0.66 -0.42 0.92 > 1365.601 > 371.7 > 2 5 10 $$$$