22510102 -OEChem-04262409183D 50 52 0 0 0 0 0 0 0999 V2000 -2.5567 1.3926 -0.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3476 1.4058 -1.3792 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6160 -1.7443 -0.1412 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7217 -0.4708 -0.0113 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5425 -0.5769 -1.2151 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6852 -1.7992 0.2575 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0949 0.2105 -0.6970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2971 -0.6551 -0.3546 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 -0.6259 -0.7697 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0074 0.0480 0.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5337 0.1955 -0.3365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8235 -1.0265 0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3945 0.1994 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 1.3374 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2043 -0.8294 0.6105 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9484 -2.1223 0.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7322 0.4522 0.4281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8279 -0.0182 -1.5602 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9064 1.5174 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5963 0.4157 -0.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1964 0.6787 0.6104 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4553 -0.4680 0.3080 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4438 1.7187 0.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1618 -0.0485 1.4352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1502 2.1380 1.2558 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0091 1.2545 1.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5137 -2.5794 0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0272 1.0040 0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2548 0.7146 -1.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4121 -1.4430 -1.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1514 -1.1110 0.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3763 -1.0946 0.2020 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 -1.4244 -1.5124 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9049 2.1796 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8458 -1.6632 0.8820 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -3.1483 0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3775 -0.7785 -2.1260 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6885 0.8293 -2.2424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4919 -1.5675 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3248 2.5114 -0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7184 0.5439 -0.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6168 -0.0191 1.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3965 1.6898 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7812 2.4202 -0.3710 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8460 -0.6777 1.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0321 3.1527 1.6244 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5588 1.5823 2.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5403 -2.1993 0.5489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1678 -2.7466 1.6129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5187 -3.5558 0.0914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 13 1 0 0 0 0 5 18 1 0 0 0 0 5 39 1 0 0 0 0 6 16 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 13 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 14 19 2 0 0 0 0 14 34 1 0 0 0 0 15 17 2 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 40 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 26 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 22510102 > 1.4 > 1 38 19 14 88 96 50 107 64 92 17 98 58 20 77 85 68 73 62 90 34 67 53 25 54 46 16 36 108 95 59 27 56 7 41 4 30 24 13 33 76 105 52 49 57 101 2 37 11 5 55 94 100 10 66 48 75 63 22 18 104 80 44 21 23 31 82 74 102 78 12 81 32 47 99 103 43 93 70 79 3 86 71 84 69 29 35 39 91 72 9 15 40 42 26 51 83 97 89 87 60 106 61 8 6 28 65 45 > 34 1 -0.57 10 -0.15 11 0.52 13 0.57 14 -0.15 15 -0.15 16 0.14 17 -0.14 18 0.44 19 -0.15 2 -0.57 20 -0.14 21 0.14 22 0.08 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.36 34 0.15 35 0.15 36 0.15 39 0.37 4 0.56 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.73 6 -0.71 8 0.06 9 0.06 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 4 6 10 12 16 rings 6 10 12 14 15 17 19 rings 6 20 22 23 24 25 26 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 01577A1600000001 > 65.0295 > 40.686 > 10 15 18131069350821739972 10066227 49 12180112173090492560 10299344 5 17167865270146273647 10533779 1 15194137518884992914 10638233 991 14405187287120413818 11135926 11 17894342281718267571 11315181 36 14333410052559741215 11638347 137 18334579018510482339 11719270 70 18413394224272495086 12082328 90 11746928790072411515 125118 31 18060143132674224080 12838862 33 18334287662079886357 13668630 136 12396297071591536109 13685833 64 14056998321492334764 13782708 43 15357689825359564014 14347424 109 18411696600442417256 15183329 4 14996281422729991120 1577012 14 17822863085786359486 1754908 1 18412270558059558083 20105231 36 9151170974484511141 20157964 124 17131837556250262044 2026 5 13696407960421362192 20812841 46 18342455924612972968 21095086 128 14490196033924327505 21130935 74 18335985350112991954 21150785 3 12607405490241620269 21360442 33 9078574602922726208 21360442 67 9079113363171917600 21360443 126 10807927172243398596 21792934 111 18411416185426167741 22224240 67 17775286066997187799 23081809 10 17458915940841614815 33532 11 13912320196279608921 397638 26 18408884044649491323 397830 11 17845374517029310566 4073 2 17895768416132447851 437795 160 18341047532403010091 445580 167 10519697874111971867 5470011 282 7853853888718577410 59520757 100 17607513640836738860 59682541 52 11386359336553373492 60111433 81 15840124823571795528 636775 72 17917155997344435225 68570916 9 18268428116937728366 > 523.1 30.66 2.01 1.27 9.05 0.42 0.05 -1.42 11.8 -1.99 0.51 -2.44 -0.25 1.16 > 1117.862 > 291.7 > 2 5 10 $$$$