24817742 -OEChem-04262407343D 55 58 0 0 0 0 0 0 0999 V2000 -8.8111 2.6922 -0.3358 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1137 0.8774 -1.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3399 -3.9015 -0.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9002 -2.3274 1.3388 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0322 -0.7370 -0.0644 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4564 -2.0776 0.2403 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7465 -3.0787 1.1504 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4290 2.7299 1.1402 N 0 0 0 0 0 0 0 0 0 0 0 0 4.5492 -0.1318 -0.1735 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 0.2849 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5084 -1.4458 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4516 -0.8390 1.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 -2.5358 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3320 -2.8400 -0.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0151 -2.3438 0.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2728 1.4600 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6000 -1.1311 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4396 1.3934 -1.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8011 -1.1700 0.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 2.1339 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9421 -0.2502 0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6011 1.9942 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5437 2.6443 0.3800 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1421 0.0578 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3792 0.4681 -0.9406 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 2.0856 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 1.2730 0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2475 -0.3444 -0.8756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4058 1.6831 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5404 -0.0030 -1.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2832 3.3791 1.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1610 -0.2989 0.7250 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1948 1.1872 0.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 0.5573 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0038 -1.2815 -1.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5271 -1.7683 -1.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0006 -1.0536 1.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4528 -0.5297 1.3355 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7111 -3.4429 -0.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3411 -2.7928 0.7370 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2311 -0.3450 -0.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4490 0.8747 -2.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4420 2.2292 1.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6067 0.7253 0.3475 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2410 -0.1683 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5221 1.9548 -1.4125 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4224 3.1289 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3410 1.6314 1.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2136 -1.2935 -1.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3443 -0.9752 -2.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7548 0.7031 -2.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4296 -0.1217 -1.1282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3382 3.5359 1.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0799 3.3987 1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4075 4.2231 0.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 19 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 20 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 20 2 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 42 1 0 0 0 0 19 21 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 25 30 1 0 0 0 0 26 27 1 0 0 0 0 26 29 2 0 0 0 0 26 31 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 24817742 > 1.2 > 1 142 43 117 137 119 22 14 61 129 114 124 27 155 131 35 32 108 143 13 134 31 81 90 23 151 42 136 118 140 103 15 63 128 33 101 126 52 152 109 133 80 30 9 127 59 84 64 121 135 96 24 17 95 65 154 125 76 38 132 153 104 144 106 115 97 26 40 150 50 53 20 116 2 91 79 11 41 45 146 122 4 34 47 75 110 58 68 85 6 105 29 86 111 71 25 130 139 98 88 94 8 123 28 37 83 148 62 102 7 72 145 19 5 77 141 44 69 87 70 149 46 57 49 147 107 60 99 78 36 39 120 16 93 3 51 21 10 138 92 55 74 56 156 82 100 18 54 112 48 73 89 113 67 66 12 > 36 1 -0.18 12 0.3 13 0.3 14 0.72 15 0.2 16 0.08 17 -0.15 18 -0.15 19 -0.04 2 -0.36 20 0.16 21 0.46 22 -0.15 23 0.16 24 0.08 25 -0.14 26 -0.14 27 -0.15 28 -0.15 29 0.18 3 -0.57 30 0.14 31 0.14 4 -0.02 41 0.15 42 0.15 43 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 6 -0.66 7 -0.41 8 -0.62 9 0.28 > 8.2 > 9 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 4 7 15 17 19 rings 6 24 25 26 27 28 29 rings 6 6 9 10 11 12 13 rings 6 8 16 18 20 22 23 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017AB04E00000001 > 90.4675 > 45.677 > 10006869 2 18410851045962123702 10280341 67 18411408540796097568 10533779 1 18334568049154050237 10595046 47 18271520885277655991 10835480 77 18335422382636329250 10838868 160 18411691067818281937 11135609 187 18411982451326138601 11273773 42 18412824686207934989 11297010 23 18131641084843300854 11297750 10 17316190325838824638 11409948 41 16271385007024862724 1200032 147 18333167271993716010 12013929 29 17983018843411984865 12522641 68 18343022224135613646 12821665 9 18413106152958811495 12838862 33 18335409206077936108 13248334 5 18192993712703077426 13530399 1 18200318698607828977 13947947 74 18273215309008731128 14117953 113 18335427889707972236 14359421 15 12679469659527092988 14394314 77 18340495473980853705 14931854 50 17846505828953480144 15152005 77 7925636583486015193 15183329 4 17489588927191798657 15289351 153 18412261723538306328 15347591 1 18410293627226278434 15350500 55 18260266364989402206 15803439 3 17060342941761808422 17899979 129 18341900645344976690 19246450 95 12324227357635992127 19301679 30 11025785475844365614 19438510 23 18187085070273869610 2026 5 11023838261846889108 20609170 114 17241895483499356723 20982279 24 12678878192378235469 21033648 29 17676214571317858762 21267235 1 9871476417712016702 21298829 104 18409453582961555292 21585481 151 10809335629421481680 21647283 7 17677057978836691632 21792965 106 17897151443406219045 22864921 267 14346060981013103528 23516275 100 18334012757159395420 23522609 53 17416134876509850731 23569943 247 10592049046840713165 24771293 8 18187363238315581821 249057 25 17702105768165564499 25269216 80 17346024684841754415 2748736 6 18408884035848287384 2835820 40 18194969526687539505 2851757 15 18410014360025489170 3504750 166 7997967965146710691 3862424 121 13182444646887968117 3918712 181 18408598137319687921 393628 179 18341043116454144936 393628 194 18334861666087599133 4073 2 18334017173361110747 4112364 45 17749660814672365106 4169191 19 18407761426456397965 4516262 110 18335413510325613813 54039377 194 9943532916670499464 5718773 13 9583519802527734872 5776283 40 18343018934206119000 5937810 71 17988651770493410113 6289498 60 17603583041101022564 6327066 14 18410856598801352294 636775 8 9006794098799483896 6712543 237 14273456976861787737 9831232 110 9078848385063630576 9896288 288 17751648882146483490 9961470 85 18052254291475166848 > 601.41 30.91 4.2 1.21 5.07 0.97 -0.11 -36.93 -8.42 -2.75 0.88 0.44 -0.13 -0.45 > 1282.872 > 334.9 > 2 5 10 $$$$