23959812 -OEChem-04262423323D 45 48 0 0 0 0 0 0 0999 V2000 4.3863 -3.2059 0.6177 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.0410 2.5631 0.7222 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5832 0.4999 1.6084 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.3362 -0.6182 -0.8382 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3099 -2.1856 -0.3545 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8333 0.0762 -0.9235 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7336 -0.4353 -0.4237 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8797 -0.9802 0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0807 -0.1794 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4815 -1.0759 -0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6654 -0.3391 -0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9376 1.2123 0.8140 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9025 0.8735 -0.5421 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9101 -2.3583 0.3102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5120 -2.4541 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -3.0954 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9576 2.0133 1.3521 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9258 1.3548 -1.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0821 0.0291 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 -1.0028 -0.4923 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4386 0.1161 -0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6626 0.2260 0.4662 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9581 2.4766 0.4938 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9444 2.1527 -0.8583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5442 -0.5196 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4516 1.4975 -0.6640 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6754 1.6075 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5700 2.2433 -0.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8262 -0.4923 1.0699 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6366 0.7361 -0.3164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3613 -3.0911 0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7333 -4.1701 0.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6733 0.5705 -0.5685 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9748 2.2702 2.4068 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9248 1.1078 -2.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0318 0.7658 0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8641 0.5062 -1.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5211 -1.5969 0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7569 3.0980 0.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7309 2.5220 -1.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6216 2.0255 -1.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5668 3.3183 -0.4534 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0205 -0.1262 2.0835 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7223 -0.3582 0.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6458 -1.5704 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 27 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 5 20 2 0 0 0 0 6 9 2 0 0 0 0 6 13 1 0 0 0 0 7 10 1 0 0 0 0 7 20 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 10 11 2 0 0 0 0 10 15 1 0 0 0 0 11 30 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 18 2 0 0 0 0 14 16 1 0 0 0 0 15 16 2 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 34 1 0 0 0 0 18 24 1 0 0 0 0 18 35 1 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 21 25 2 0 0 0 0 21 26 1 0 0 0 0 22 25 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 38 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 28 42 1 0 0 0 0 29 43 1 0 0 0 0 29 44 1 0 0 0 0 29 45 1 0 0 0 0 M END > 23959812 > 1.2 > 1 80 35 61 22 60 56 19 57 74 72 29 15 21 49 77 78 75 6 63 62 73 51 17 10 25 79 9 66 76 13 52 39 36 71 58 23 28 54 5 55 18 43 70 64 68 27 42 38 26 32 11 47 2 67 20 45 41 37 24 7 50 33 59 34 14 46 12 48 4 69 65 44 31 3 16 40 30 53 8 > 40 1 -0.18 10 0.12 11 -0.15 12 0.04 13 0.23 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.34 2 -0.18 20 0.57 21 0.08 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.14 3 -0.08 30 0.15 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.57 7 -0.55 8 0.05 9 0.33 > 6 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 3 6 9 12 13 rings 6 12 13 17 18 23 24 rings 6 21 22 25 26 27 28 rings 6 8 10 11 14 15 16 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 016D990400000001 > 85.8597 > 40.68 > 10 15 18186518821769584211 10066227 49 8934998175079542433 10162869 55 18113895022757735327 10319688 67 16370728145050242915 10369192 42 18131351908726243877 106641 1 18041001765554321331 10939801 23 18341894070019013365 11135609 99 7853568011215557944 11386260 185 14548727435126071706 11578821 258 18337952295570977117 11607047 74 8862647029403195746 11828042 206 12895358781074237242 1200032 147 18333730226337180090 12013929 112 13542474125225181393 12539765 74 18202849833343552974 12592606 108 9367345929381767233 13668630 136 9295285037225434093 13782708 43 10879989172785279515 14294032 229 18335692888272023238 14394314 77 18413109446814417681 14461889 52 17967537882648052675 14565420 104 18113897139601976066 14617042 71 18341335514081295881 14849402 71 18410013256424732733 14931854 50 17489591168785185912 15152005 77 12036266378712886248 15183329 4 15267065843631037759 15188451 53 11458418038075490870 15347590 135 17240196621353198817 15455200 100 16012163222279380841 15461852 350 17203600490305544053 15475509 35 16082481160666959330 15510800 12 10881670296273685208 15690457 1 10737283562747844908 1577012 14 18201994426751282607 15840311 113 18336268950786790918 16126227 98 18410012161049550439 16992610 120 18262811761105871116 16994733 274 18334572434637016857 1768 4 18342462564869964921 18603816 31 13045947954239345665 19302320 297 18113901606621229828 2026 5 8214145153676212665 20505436 4 18272928336395143574 21033648 29 17894918438136929290 21130935 74 18260832541213142091 21298829 104 18410572903083950156 21304304 249 8574715710837626904 21585482 111 18336543811683508629 22149856 69 18114750317648953389 23081809 10 18201422663435585047 23559900 14 9438816380691215871 23576562 1 16629379502990731921 23729398 52 18193276291992733122 24771293 8 18334574663930349549 25025965 108 11674887732144572169 25269216 80 16916492770932819775 3383291 50 11241971473456864697 3411729 13 18334289860613063938 3711267 37 18130517396112067881 3918712 181 18271800276968999200 4073 2 18260270750689913499 4093350 32 17988927747642592894 4169191 19 18409162204417812885 4340502 62 16660358182546166874 4403749 210 18261109661461863407 444735 82 18335703810352750933 5080951 261 16588302852404851811 5385378 56 18261104167781999442 5470011 282 14045740473981831984 5758199 1 18408885152640075935 59682541 35 18113904888170636593 59682541 52 16702311148600255084 6126387 218 14851875960201980479 6438161 24 9871750182874161188 9689198 14 18202567293193171325 9962374 69 7997680979194014368 > 582.69 30.89 3.3 1.12 35.88 1.2 0.15 -28.15 4.5 -3.28 0.45 -1.13 -0.37 -0.56 > 1249.147 > 324.9 > 2 5 10 $$$$