71541125 -OEChem-03292400433D 45 46 0 0 0 0 0 0 0999 V2000 1.7810 1.3329 -0.2176 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0095 -0.3437 1.2349 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2136 2.1863 -0.8854 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1149 -0.0192 0.0088 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5309 0.3265 1.6503 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0246 -0.1882 -0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4623 -0.2457 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7653 -1.2649 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1409 -1.0731 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6014 0.2210 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4156 -0.0018 -0.1879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8873 0.4906 0.5021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4806 1.1966 -0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8687 -0.0962 -0.6516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0267 -2.1248 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3372 1.8981 0.7244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3322 -2.6830 -0.9792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7493 -0.5663 0.7700 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3188 -1.8738 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6945 2.6034 -0.5801 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8414 0.0993 0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1563 0.1425 0.9773 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4964 -0.0164 0.2916 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6280 0.5118 -2.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7115 -1.1867 -1.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2433 0.9817 0.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2372 -0.7435 0.6018 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0674 0.6730 -1.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0544 -1.0838 -1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7403 -3.1630 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5503 2.4608 1.2427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2002 1.9407 1.3992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4185 -3.2934 -0.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9568 -3.1260 -1.7631 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7027 -2.7893 -1.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9773 -2.7141 0.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5029 2.0789 -1.1010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0308 3.6247 -0.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 2.6630 -1.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4569 -1.1979 1.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0483 -0.6170 1.7597 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0859 1.1397 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6116 0.7251 -0.5059 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3171 0.1015 1.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5746 -1.0026 -0.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 18 1 0 0 0 0 2 40 1 0 0 0 0 3 13 2 0 0 0 0 4 21 1 0 0 0 0 4 22 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 13 1 0 0 0 0 7 11 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 10 2 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 11 14 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 16 1 0 0 0 0 12 18 2 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 20 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 M END > 71541125 > 0.8 > 1 51 32 52 81 18 89 25 30 37 44 58 54 86 90 60 66 27 40 9 36 87 65 83 80 78 29 74 42 13 26 76 20 12 21 69 34 62 55 82 11 38 70 3 17 41 16 85 50 39 49 15 33 88 53 57 45 48 91 43 14 19 31 5 8 67 28 46 2 73 77 56 84 59 71 10 24 47 72 79 75 6 61 68 7 4 64 23 22 63 35 > 23 1 -0.23 10 0.08 12 -0.14 13 0.71 14 0.06 15 -0.15 16 0.14 17 0.14 18 0.08 19 -0.15 2 -0.53 21 0.66 22 0.28 3 -0.57 30 0.15 36 0.15 4 -0.43 40 0.45 5 -0.57 6 -0.12 7 0.14 8 -0.17 9 0.03 > 7 > 6 1 2 donor 1 20 hydrophobe 1 3 acceptor 1 5 acceptor 6 1 6 8 9 10 13 rings 6 9 10 12 15 18 19 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0443A18500000001 > 52.8792 > 30.472 > 10 15 18335140921098239505 10162869 55 18273208730452748023 10354089 29 18273495662951127226 10411042 1 18051131394309295286 10670039 82 15841290171803269361 10688039 33 18113336375691930261 10693767 8 10881669222184292560 11578080 2 17343763053811018074 11724838 91 18131629007052391919 11796584 16 15719402732728039059 12236239 1 17917989495175340047 12596602 18 18343585170457822275 13140716 1 18265880536508275778 13533116 47 18411982446751420931 13540713 4 18050277069146425150 13540713 5 18123454236915832190 13583140 156 16952220215565797814 13685833 64 17676209061559879523 14251764 18 18201999959027563423 14251764 75 18051973911968083656 14341114 176 18335141990423809349 14341114 328 17703793617772584259 14790565 3 17613164383352524196 15183329 4 11530480017776168051 15238133 3 17275101752185365984 15475509 35 16805589336263949642 16945 1 18266436794997550102 18222031 100 12901543529442227294 20739085 24 18409738335203891924 21267235 1 18337106762438087658 21521239 73 8502655900607084333 22224240 67 18343858922846178227 25147074 1 18199741604418844191 2748010 2 17836342884544223814 3004659 81 12757152376584814147 3178227 256 18335134281379818394 34797466 226 13973963225074762161 350125 39 18411132503543096684 4340502 62 18343304760564682175 465052 167 18113058224829553874 5104073 3 18266724961106215810 > 443.98 17.18 2.23 1.15 36.82 0.03 0.06 -2.59 7.76 -3.95 -0.48 0.24 -0.01 -0.64 > 927.904 > 251.2 > 2 5 10 $$$$