51114062 -OEChem-05142403373D 48 51 0 1 0 0 0 0 0999 V2000 1.6423 3.8195 -0.2408 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3309 -3.1875 -0.5384 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6384 -2.6892 0.1962 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7949 -0.9939 0.1009 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 1.2657 -0.0877 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5337 1.9543 -0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7096 0.0897 0.5696 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.7974 1.2102 1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4851 0.8629 0.4842 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5046 -0.4297 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5745 0.6186 -0.5804 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 1.6338 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3584 -0.9792 -0.6025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1171 -2.3209 -0.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1813 1.0931 -0.0997 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1939 -0.2045 -0.6302 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0291 1.8660 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5543 -2.7083 0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0274 3.2425 -0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1968 2.1989 -0.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3348 0.7563 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7268 0.8470 -0.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 -0.4924 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5009 -0.3107 0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4911 -1.6502 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8830 -1.5593 0.1225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9416 -3.9325 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3614 -0.2856 1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 2.2137 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7059 1.1353 2.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2086 1.4425 -0.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2313 -0.1548 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9588 0.9872 -1.4085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 2.6201 0.9237 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3332 -1.9740 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3000 -0.6340 -1.0782 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6369 -3.8002 0.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1965 -2.3146 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8937 -2.3651 1.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 3.9355 -0.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1312 2.7782 -0.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2212 1.8134 -0.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6412 -0.6175 0.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5847 -0.2339 0.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9473 -2.5874 0.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3375 -4.0051 1.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3521 -4.1143 -0.6397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -4.7235 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 17 1 0 0 0 0 5 20 2 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 35 1 0 0 0 0 14 18 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 M END > 51114062 > 0.8 > 1 54 46 15 87 2 61 71 14 73 30 58 25 84 39 76 10 5 45 36 72 50 26 77 7 9 85 3 68 23 66 37 51 83 40 75 18 13 38 63 88 53 47 52 41 28 31 32 43 78 67 48 17 90 22 79 4 33 65 6 55 49 69 70 11 19 16 62 24 12 80 35 64 59 34 74 82 60 44 27 8 89 21 81 86 42 29 56 20 57 > 35 1 -0.08 10 0.12 12 -0.15 13 -0.15 14 0.57 15 0.05 16 -0.15 17 0.17 18 0.06 19 -0.11 2 -0.57 20 0.46 21 0.1 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 4 -0.48 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.57 6 -0.58 7 0.3 8 0.14 9 -0.14 > 5.6 > 8 1 2 acceptor 1 3 acceptor 1 6 donor 3 5 6 20 cation 5 1 5 17 19 20 rings 5 4 7 8 9 10 rings 6 21 22 23 24 25 26 rings 6 9 10 12 13 15 16 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 030BF04E00000001 > 95.2176 > 40.682 > 10622 236 17842259643891260463 10939801 23 18200874106223131084 117089 54 18336556026312094083 11756154 67 18339647741951485054 11963148 33 17549821535646025951 12107183 9 18341342097954749225 12166972 35 17821733814936909342 12422481 6 17346599643032994838 12596602 18 17846784039654988104 13073987 5 18270965781638998281 13533116 47 18195528314442168913 13551218 46 18411983529304770780 13782708 43 17821726165109544251 13911852 28 18410009923075949764 13989917 61 18264491870001695234 14211702 104 18338807826510316123 14251764 30 18410290281598455962 14420673 8 18339365171346481515 14866123 147 18195811760761844193 15042514 8 18266459794031169876 15361156 5 18041289841078504333 15927050 60 17693939996570577652 16120349 21 18198350546037017512 16728300 4 18272088318781451919 16992752 21 18339935831710484316 16993089 31 17313401049622341619 17492 89 18194402423515488579 17857418 61 18411702105688501501 1813 80 17821729442539551724 1979834 28 17346328089567985230 20028762 73 18411417268438830546 20982279 24 17822868606033749555 21130935 74 18342177790630279731 21267235 1 18411426111517451908 21585483 132 18267285681676970959 21682296 61 18408608063136087467 22950370 63 18410295800631768936 23522609 53 18121252893772168644 23559900 14 18340198691808492297 24893989 43 17555743457917623350 3004659 81 18040716957419446156 314194 84 18335431196347291568 32027 91 18411971464573311945 335352 9 18411136940318140741 3421961 26 18339922718653570392 3472631 163 8142095264138869368 4073 2 18116155656464268104 44880168 125 17202761489476177654 46194498 28 17313382396236671876 465052 167 18343305881534978156 5104073 3 17916595361618295737 531348 171 18334575720909431453 559249 180 18411981391012340127 56633871 153 18341052917320840714 7970288 3 18410008810959352202 9555976 147 17703803509177213193 > 532.82 19.34 4.31 0.75 4.99 0.94 -0.04 17.37 -1.37 3.03 0.16 -0.5 -0.06 -1.1 > 1151.237 > 297 > 2 5 10 $$$$