13022500 -OEChem-10091915093D 41 43 0 1 0 0 0 0 0999 V2000 -8.0655 -1.6354 0.0656 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6403 1.2589 -0.7034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6372 1.8400 0.7764 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8315 1.2121 0.8699 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6723 -1.5871 0.0610 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6756 0.5604 0.9020 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4054 -0.1437 -0.2548 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1219 -0.0673 -0.8556 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3272 1.4036 -0.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6050 -0.2328 -2.2858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3338 1.6977 0.4114 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5485 0.1549 0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6726 -0.6722 -0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4520 2.0903 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8869 0.8621 0.8670 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2446 -0.2926 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1165 2.2380 -0.7930 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5514 1.0097 1.2414 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 0.9382 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9091 -0.0827 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1702 -1.8397 -0.8966 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3895 -1.2513 -0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5395 -2.1139 -0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7179 -1.9456 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0756 -3.4017 0.7608 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -0.8091 -0.6522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9700 -1.2469 -2.4761 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -0.0151 -2.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4192 0.4671 -2.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7989 2.5118 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 0.3326 1.5275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5674 2.7752 -1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 0.5883 2.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5481 0.5989 1.0858 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5206 -2.5149 -1.4437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9334 -3.0179 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 -1.3180 0.7821 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3750 -1.7929 1.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8742 -3.7100 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2023 -4.0407 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 -3.5737 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 12 1 0 0 0 0 4 19 1 0 0 0 0 5 16 1 0 0 0 0 5 24 1 0 0 0 0 6 16 2 0 0 0 0 7 13 1 0 0 0 0 7 19 2 0 0 0 0 8 10 1 0 0 0 0 8 16 1 0 0 0 0 8 26 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 13 2 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 14 17 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 31 1 0 0 0 0 17 32 1 0 0 0 0 18 33 1 0 0 0 0 20 22 2 0 0 0 0 20 34 1 0 0 0 0 21 23 2 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 24 25 1 0 0 0 0 24 37 1 0 0 0 0 24 38 1 0 0 0 0 25 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 M END > 13022500 > 0.8 > 1 44 38 102 28 63 138 99 35 115 83 132 45 67 5 123 110 130 69 39 118 139 49 70 146 135 65 47 33 61 96 46 137 29 134 4 20 62 81 127 91 128 31 140 75 52 105 108 116 2 144 56 133 40 54 119 25 34 109 53 112 21 101 131 100 129 82 117 30 103 106 142 141 122 24 92 79 71 73 80 19 18 50 60 97 12 68 6 147 37 27 125 136 22 87 143 23 76 7 59 86 145 78 57 74 126 36 124 32 26 9 14 13 84 16 95 107 8 66 88 90 15 114 51 121 120 85 72 42 43 89 113 111 94 58 104 17 98 41 64 11 10 93 3 55 48 77 > 30 1 -0.18 11 0.08 12 0.14 13 0.23 14 -0.15 15 -0.15 16 0.66 17 -0.15 18 -0.15 19 0.54 2 -0.36 20 -0.15 21 -0.15 22 0.18 23 -0.15 24 0.28 3 -0.15 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.28 5 -0.43 6 -0.57 7 -0.57 8 0.34 9 0.08 > 7 > 5 1 2 acceptor 1 6 acceptor 5 4 7 12 13 19 rings 6 12 13 20 21 22 23 rings 6 9 11 14 15 17 18 rings > 25 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00C6B52400000001 > 60.6895 > 25.501 > 10 15 15195286451556944664 10670039 82 13551458246755302350 10693767 8 18113896061543767370 10753850 27 18335136505296924240 10939801 23 18130502059167961838 11796584 16 18202286861888498293 11809386 21 18410577258402016033 11973863 73 18410301272905200187 12236239 1 18336831982946314841 12342043 65 16198771020884500332 12596602 18 12319739163491654845 12633257 1 15123511466725899997 13533116 47 18408040728390549544 13668630 136 17822008731292927843 13685833 64 18272936050556358729 13862211 1 18409169904518389512 13885169 86 10807641325068783514 14216079 64 18272372001571591559 14251751 18 18342453721273735264 14251752 14 18408040715547891133 14251757 52 10159695798578983422 14347332 77 18408041788677895781 14428016 204 12103841284712039227 14739800 52 11098410537740313228 15183329 4 18341342166446859191 15188451 53 18273493463964794952 15326921 28 17485101700102146441 15475509 35 18201993323007939338 15510800 12 18271260360508363590 17857418 61 18342740736436361509 1813 80 18408893940212190644 1979834 28 16415492540398052948 20028762 73 18339641145145949338 2026 5 18261387797946660979 20526848 3 9439400237764257250 21033648 29 14261086354816427865 21344244 181 17894352206495970754 21344244 78 16271930436430154792 21585483 132 18336809983607581187 21637258 2 18412542115350165645 21792938 703 18041847323828696026 221357 26 16226040124296345509 22224240 67 13614524065030013781 23522609 53 18122378802189791985 23559900 14 17985822864751271177 23569943 247 18261391079496549267 270888 7 10015575113087082238 2838139 119 11819277805982881390 29717793 49 18335706095882130869 3004659 81 18271257109006708364 3014063 24 18335137562481501186 3472631 163 8574710213163027760 351380 3 18408885152808666675 397830 11 17917699202810417968 406291 66 18261950735774705730 439807 62 18407760339523729751 5104073 3 17632300098542638409 559249 180 18412545397506792601 5718773 13 18262514789613375442 59682541 52 17676492786609096756 60123966 16 15502672524495451782 6438161 24 18410288142689100043 6712543 237 16272206375194196374 7970288 3 18408882957764458322 96874 4 18409442566666061018 > 482.03 21.09 2.81 1.28 2.07 1.3 -0.43 21.2 1.52 -2.86 0.13 -1.41 -0.08 -2.29 > 1032.184 > 269.7 > 2 5 10 $$$$