24686863 -OEChem-04252402163D 61 63 0 0 0 0 0 0 0999 V2000 2.3016 4.7026 1.1517 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.1896 -0.7298 -0.0869 S 0 0 0 0 0 0 0 0 0 0 0 0 5.8984 -0.5795 -1.3393 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8770 -1.1536 1.1138 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7135 -2.7475 -1.9596 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3307 -3.1290 -0.0537 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8358 -0.9215 0.7840 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0332 -3.5461 2.1064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3920 4.1640 -0.8075 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8284 -1.7409 -0.3336 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2279 -2.8379 -0.6879 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0847 -1.5116 -1.6091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9008 -1.8595 0.8319 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1124 -2.6626 -1.8408 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9258 -3.0081 0.5918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1526 -2.8944 -0.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3780 0.7985 0.2616 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9861 -3.1494 0.3598 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0667 1.6757 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 1.1288 1.5758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4247 2.8829 -0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4052 2.3361 1.8511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0939 3.2132 0.8120 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2735 -3.3428 0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6676 -3.2751 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9515 -1.9041 -0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4773 0.3406 0.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7552 1.1633 1.2536 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8345 0.8027 -0.8777 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7476 2.9102 -0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3904 2.4481 0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4697 2.0875 -1.2799 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1874 4.6984 -0.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5638 5.6407 -1.2678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7787 -1.4658 -2.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5271 -0.5708 -1.5552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3268 -0.9356 0.9559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4647 -2.0602 1.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6576 -3.6050 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 -2.4847 -2.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2324 -3.0797 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4664 -3.9606 0.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8146 -2.3497 1.0876 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7324 -4.1304 0.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3120 1.4380 -1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 0.4610 2.4008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1872 3.5562 -1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1529 2.5801 2.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3684 -3.4845 1.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7807 -4.0647 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9733 -1.8874 -0.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2468 -1.7227 -1.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4794 0.8098 2.2434 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4196 0.2054 -1.5705 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8537 3.0660 1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7556 2.4447 -2.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 3.9141 -0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4214 5.2411 0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6410 6.0778 -0.8760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2578 6.4492 -1.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3367 5.1135 -2.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 10 1 0 0 0 0 2 17 1 0 0 0 0 5 16 2 0 0 0 0 6 18 1 0 0 0 0 6 24 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 24 2 0 0 0 0 9 30 1 0 0 0 0 9 33 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 20 22 2 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 22 48 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 33 58 1 0 0 0 0 34 59 1 0 0 0 0 34 60 1 0 0 0 0 34 61 1 0 0 0 0 M END > 24686863 > 1.6 > 1 35 25 9 50 65 5 19 62 64 54 17 18 16 44 41 13 63 11 26 10 38 28 33 36 57 46 40 29 30 4 31 8 12 47 49 39 59 56 22 34 61 55 43 15 27 14 21 52 2 24 6 51 7 42 45 58 20 37 60 48 3 23 32 53 > 41 1 -0.18 10 -0.85 11 -0.66 12 0.36 13 0.36 14 0.3 15 0.3 16 0.57 17 -0.01 18 0.34 19 -0.15 2 1.45 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 0.66 25 0.06 26 0.28 27 0.08 28 -0.15 29 -0.15 3 -0.65 30 0.08 31 -0.15 32 -0.15 33 0.28 4 -0.65 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.43 7 -0.36 8 -0.57 9 -0.36 > 13.2 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 10 11 12 13 14 15 rings 6 17 19 20 21 22 23 rings 6 27 28 29 30 31 32 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0178B10F00000001 > 74.8941 > 45.694 > 10439779 11 18193547879283711442 10763959 59 18200887248628521214 10864689 126 17833555587305837566 11204353 107 17979346787928893192 12925494 130 18340764854413294697 13561361 72 18338795727228455025 14143925 63 18055637471520366253 14251764 38 18412831304119775507 144659 178 18262525921482993117 15001296 14 18265608977777439873 15320291 9 18048032162449606161 15320467 1 18265613191230417165 15419008 145 18337093666950537938 15961568 22 18267306628358430895 15968369 153 18200865300659076463 15975801 100 17604145909750180308 16067690 210 18187358878581021611 16992787 43 18265891356048249181 21315764 268 18339923817690288467 21792965 270 18191598647890970859 21859007 373 18342729729147734786 325973 47 18411979174008128729 354706 109 18121750903708915049 373842 8 18265331892652827263 4144715 1 18335427867874932930 437795 96 18266733589305408677 50080093 196 16894817238361603696 508706 21 18411141311676560087 6608658 132 17478885443093422022 66674814 147 18055076463139965760 9982175 69 18121758578989488301 > 654.38 13.64 8.07 1.66 1.24 6.94 -0.02 0.09 0.91 -4.94 -0.58 0.53 -0.21 3.29 > 1344.834 > 376.5 > 2 5 10 $$$$