9796282 -OEChem-09042102103D 40 43 0 1 0 0 0 0 0999 V2000 1.0768 1.5797 0.6759 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0772 -1.5796 0.6757 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 -0.1735 -0.5373 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0248 0.1735 -0.5371 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6123 -0.4376 -0.5259 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6121 0.4373 -0.5262 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4829 0.2001 0.5652 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.4829 -0.1999 0.5649 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0596 1.7998 -0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0597 -1.7999 -0.1707 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9607 0.1004 0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9608 -0.1003 0.2707 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7054 -0.9635 0.7824 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 0.9635 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5846 1.0722 -0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5846 -1.0722 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0704 -1.0553 0.5108 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0704 1.0554 0.5109 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9498 0.9804 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9498 -0.9804 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6927 -0.0835 -0.2729 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6927 0.0836 -0.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1224 -0.4447 -1.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 0.4442 -1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 -0.2451 1.5492 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2871 0.2452 1.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2965 2.3209 -1.0665 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7797 2.4446 0.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2959 -2.3214 -1.0660 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7796 -2.4445 0.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2322 -1.7279 1.3931 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2321 1.7279 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0253 1.9045 -0.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0252 -1.9043 -0.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6379 -1.8892 0.9153 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6437 1.8865 0.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4286 1.7392 -1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 -1.7427 -1.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3787 -0.9698 -0.1051 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2875 -0.5811 -1.0919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 21 1 0 0 0 0 3 39 1 0 0 0 0 4 22 1 0 0 0 0 4 40 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 10 1 0 0 0 0 5 23 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 14 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 19 2 0 0 0 0 15 33 1 0 0 0 0 16 20 2 0 0 0 0 16 34 1 0 0 0 0 17 21 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 M END > 9796282 > 0.6 > 1 10 17 14 18 13 20 31 11 23 4 12 29 24 9 16 3 8 7 6 22 15 30 28 25 5 2 27 26 19 21 > 30 1 -0.56 10 0.28 11 -0.14 12 -0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.56 20 -0.15 21 0.08 22 0.08 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.45 4 -0.53 40 0.45 7 0.42 8 0.42 9 0.28 > 3.2 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 5 1 5 6 7 9 rings 5 2 5 6 8 10 rings 6 11 13 15 17 19 21 rings 6 12 14 16 18 20 22 rings > 22 > 0 > 4 > 0 > 0 > 0 > 1 > 3 > 00957ABA00000001 > 66.5654 > 41.078 > 10906281 52 18338254698793198691 11089746 13 18411702110405442528 11315181 36 17989490740540217033 11578080 2 12397741860024564612 11963148 33 18343012315793917295 12011746 2 18410575088958046210 12107183 9 17618222810474218296 12166972 35 18273214235762831065 12236239 1 18410573993741385756 12403259 415 18336814351841820677 12516196 113 18272649056441457200 12788726 201 18341333275764752520 13288520 33 18131913771773350565 13533116 47 17676480602340882970 13760787 5 18186801387282846508 13862211 1 18412823581684051218 1420 363 14549020991676914789 14251764 18 18410855464423129147 14528608 73 18411981394684867260 14573314 32 16917358004119747516 15048467 5 16225765224613526750 15099037 51 18410856577009640814 15183329 4 18410575080368111619 15788980 27 16805325504754440063 17349148 13 18131074852484922417 17834072 33 18413388756425140184 17844677 252 16415482661778132120 18681886 176 18059846307705436883 19489759 90 16917071049154975603 200 152 17917709115446834171 20197701 30 15770056124864391070 20612939 158 18114749329637676660 21033648 29 16878208853478832253 21150785 3 18410855498782867694 21236236 1 18262516992541448485 21267235 1 18343303704382132611 21285901 2 18201729396856104604 21641784 216 17822868476171478004 21709351 56 18341885321281278277 23402539 116 18272368676507145213 23522609 53 18265923326492791276 23536379 177 18410573976561516665 23557571 272 15841563950783985433 23559900 14 18130217289197390313 29717793 49 18343308063620788766 3004659 81 18335139787474728136 335352 9 18410574002331320708 34797466 226 16559033826042872928 3545911 37 18201999928751847543 4073 2 17676775382846656218 4340502 62 15936407836416984178 4463277 17 18410573994068693192 465052 167 18342178890442782494 5104073 3 18410856611179398097 542803 24 18334012791560044739 59755656 215 17775288239860275335 59755656 520 17894907456496299531 6138700 20 18341616980050911750 6328613 192 18335425698425285580 > 429.27 15.62 1.51 0.89 0 0 0.01 0 -2.41 0 0.05 0 0 -0.91 > 947.942 > 233.3 > 2 5 10 $$$$