25073288 -OEChem-03292409503D 47 48 0 0 0 0 0 0 0999 V2000 0.8469 2.0688 -0.7908 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0404 -0.9898 1.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0138 -0.4893 0.0849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7030 0.0094 -0.1454 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5060 0.4998 0.2536 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0589 0.2209 -0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7168 1.2881 0.2502 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8629 0.9441 0.4758 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6476 -1.0916 -1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4991 1.0890 -1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5917 0.9745 1.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3781 0.9017 0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -1.9864 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0096 -0.3424 0.9200 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7596 -1.6458 0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1913 -0.2734 -1.1113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2912 -0.3798 1.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 0.9619 -0.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3702 -0.8131 0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0326 -0.9467 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9917 0.8972 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4162 2.3416 0.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5979 0.5591 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5450 1.9957 0.4828 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3864 -0.8671 -1.9166 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8540 -1.6608 -1.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8426 1.2043 -1.9236 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2654 1.8721 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3582 1.7555 1.5587 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 1.0025 2.3898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 1.7732 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6586 1.0019 -0.7573 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2553 -3.0190 -0.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7215 -1.9734 0.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6670 -0.4496 1.9569 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0946 -0.1878 0.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2977 -1.6223 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2097 -2.4609 0.7497 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7797 -0.3371 -2.0283 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4517 -1.0819 -1.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5654 -1.2002 1.3887 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9707 -0.5145 2.2008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4955 -0.8427 0.3667 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5453 -0.4572 0.5904 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5485 -1.7339 -1.8477 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9963 0.0064 -1.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0832 -1.2216 -1.1273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 3 19 1 0 0 0 0 4 6 1 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 7 1 0 0 0 0 5 18 1 0 0 0 0 5 44 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 21 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 8 12 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 9 13 1 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 10 16 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 17 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 19 20 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 M END > 25073288 > 0.8 > 1 40 97 73 6 117 15 50 104 105 87 129 124 81 96 113 71 54 64 34 115 33 130 62 76 21 35 45 27 61 112 48 18 55 42 84 78 120 126 93 99 26 133 121 12 108 29 111 60 63 132 58 101 90 16 67 57 5 95 23 68 47 103 24 110 75 30 128 14 109 13 131 39 36 22 19 65 2 51 119 88 31 127 72 17 44 53 20 85 86 28 46 3 77 9 38 41 70 11 79 59 52 92 32 100 49 25 118 8 89 122 7 66 56 98 80 123 116 114 83 74 37 107 106 102 125 4 43 10 94 82 69 91 > 14 1 -0.57 16 0.3 17 0.3 18 0.69 19 0.57 2 -0.57 20 0.06 3 -0.66 4 -0.73 43 0.37 44 0.37 5 -0.73 6 0.3 7 0.3 > 7.6 > 6 1 1 acceptor 1 2 acceptor 1 4 donor 1 5 donor 6 3 7 10 11 16 17 rings 7 6 8 9 12 13 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017E968800000001 > 29.0923 > 30.497 > 10 15 14117512155814201362 10354089 29 14908181962870064362 10613725 11 13695583351979053282 11089746 13 11025794314464457126 11315181 36 16805325500264553940 11796584 16 16298387985166827456 12236239 1 18131633391549148185 12596602 18 17203328892635457354 12633257 1 15985096435855822967 12954195 1 17531236220287144917 13533116 47 18343020029839042624 13551218 46 18130792226568233871 13583140 156 16343127014342808688 13668630 136 17822010904319766650 13685833 64 18261397767039579435 1420 363 18407761443235002530 1420 369 18411704261862174590 14251740 57 17916877824648396550 14251752 14 15936681610707139207 14341114 176 16200157586170981336 14341114 328 16558751226111453370 14528608 73 10737289068869180896 146900 427 17561075960763315480 14848160 23 18259981570034691586 14849402 71 17130974512953829536 15183329 4 14851599973328550919 15880784 105 18201723916572773634 17834072 8 11818992968210256026 17844677 252 18408889512401542820 17857418 61 18343864415708208791 17870717 6 16732987509587107691 1813 80 18339656572029790484 18222031 100 17894634747288883428 19377110 9 17346594184124240480 19489759 90 16805600352232655149 19784866 170 12463575079750773101 19784866 240 18334019393341542733 200 152 18411139147582963025 20028762 73 18130786746353897462 20281389 69 11167944649391758434 20645477 70 17967816076327537036 21065198 48 17989212525217006080 21150785 3 16877668968016605374 21267235 1 18272654516104331246 21623969 137 18342740715083357654 21637258 2 18201714090056806783 22289505 5 7997967982157969398 23198884 109 13912323486757144839 23402539 116 18260546693004538757 23559900 14 16805886311366648389 25122255 55 18113626672499642962 29717793 49 14490470860038508186 3004659 81 16660644063953224094 4325135 7 18272651264465792052 5104073 3 18059572422067775016 542803 24 12535623873732968952 56616090 284 16950285118040067713 5718773 13 18115300052568448594 59682541 35 17845646071111498634 59682541 52 13551460492959965835 59755656 215 17312814966141691571 59755656 520 9799691498036489281 > 384.91 16.52 1.68 1.25 0.09 0.11 0.09 7.77 2.17 -1.14 -0.14 1.15 -0.01 -0.12 > 765.881 > 223.8 > 2 5 10 $$$$