45105892 -OEChem-04252423063D 40 42 0 0 0 0 0 0 0999 V2000 8.7984 0.2260 1.4774 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1670 -1.9529 -0.0091 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1422 1.3303 -1.0607 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.9089 -0.4124 0.8784 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6719 -0.1450 -0.1684 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3677 -0.3732 -0.0834 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5203 0.3350 -0.1452 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4251 -0.7654 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9780 -0.6146 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2682 0.0059 -0.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3359 -2.1572 -0.2325 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 0.1844 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0673 -2.0065 -0.4293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9304 -0.7503 -0.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0896 -2.7777 -0.3193 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1846 0.1888 -0.5672 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2619 -0.1898 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9926 1.4356 -0.6203 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3458 0.6873 0.6781 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0765 2.3126 -0.5806 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2531 1.9386 0.0686 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8892 0.3178 0.3549 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5470 -0.2899 0.3329 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3423 1.5450 -0.0706 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7293 1.5706 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0251 0.3571 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3436 1.0912 -0.3786 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6261 0.8700 -0.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1834 -2.8229 -0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0142 -2.5300 -0.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0198 -3.8617 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3384 -1.1622 1.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1115 1.7548 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0080 3.2836 -1.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0903 2.6315 0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4080 -1.2844 0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4760 -1.3114 0.7505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7519 2.3274 -0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4264 2.3729 0.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9328 -0.0888 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 14 2 0 0 0 0 3 16 2 0 0 0 0 4 22 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 14 1 0 0 0 0 5 28 1 0 0 0 0 6 7 1 0 0 0 0 6 16 1 0 0 0 0 6 36 1 0 0 0 0 7 23 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 9 16 1 0 0 0 0 10 27 1 0 0 0 0 11 15 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 15 31 1 0 0 0 0 17 19 1 0 0 0 0 17 32 1 0 0 0 0 18 20 2 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 20 21 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 37 1 0 0 0 0 24 25 1 0 0 0 0 24 38 1 0 0 0 0 25 26 2 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 M END > 45105892 > 0.8 > 6 98 24 62 68 113 79 106 7 104 102 55 40 27 65 1 54 71 92 14 4 118 64 81 96 89 43 2 22 77 56 49 36 13 63 93 41 86 120 23 46 70 75 108 107 116 105 50 73 44 83 9 60 94 66 110 28 74 30 52 111 80 101 91 53 87 61 72 90 85 25 97 109 88 57 47 117 5 42 121 8 35 82 119 95 58 51 112 39 3 103 122 114 31 15 10 99 26 123 100 115 37 76 17 11 59 78 29 19 16 12 18 69 84 67 33 34 45 48 32 38 20 21 > 40 1 -0.18 10 -0.15 11 -0.15 12 0.09 13 -0.15 14 0.54 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 0.18 2 -0.57 20 -0.15 21 -0.15 22 0.05 23 0.47 24 -0.15 25 -0.15 26 -0.01 27 0.15 28 0.37 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.37 37 0.06 38 0.15 39 0.15 4 -0.28 40 0.15 5 -0.55 6 -0.37 7 -0.51 8 0.12 9 0.09 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 5 4 22 24 25 26 rings 6 12 17 18 19 20 21 rings 6 8 9 10 11 13 15 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 4 > 02B042E400000006 > 66.1337 > 45.678 > 10 15 18113620096656272779 10076449 9 10159699105439946987 10165383 225 18342455950182361874 106641 1 18333734633089390555 11135609 127 13542166339415725482 11315181 36 18202285785222999953 11386260 185 13470392375616097435 11408170 108 13695860377164560985 11456790 92 18408880733541092472 11638347 137 16588020200052499288 125118 31 18411421670505664409 12539765 74 18060709393931185406 12592606 108 8646768893896447849 12838862 33 18341880888611323157 13685833 64 10665229254502017983 14216079 64 8214147352155317440 14251757 52 18410856559682169761 14344974 52 15769482222744390337 14617042 71 18340208600319747064 14849402 71 18342178903708077273 15183329 4 10952054450741051639 15247644 1 14562536194040430721 15419008 145 18114452363320863280 155225 1 17918273155726259369 15690457 1 12540695937740727601 1577012 14 18131625686631397567 15840311 113 18409453561570881358 16989713 51 17202474693177730463 18006028 8 7997972375102424294 1818759 1 11891333132062215073 19302320 297 18261110812175755188 19315958 150 18341620262091780007 20554085 129 17775277271115467202 21130935 74 18187932721194426259 21150785 3 14045743720496722033 21521721 280 18411983555211945563 21792934 111 18186517679071088684 21792961 116 12247684889320956711 22224240 67 18261112972143137915 22956985 138 12903198230429556768 23576562 1 14045155521063687593 246663 6 12540694812438008592 24771293 8 18409728503860020101 249057 3 14979950402292509425 3004659 81 11384113038165299422 3711267 37 17489315200078342625 4073 2 18335145297981969243 4169191 19 18341050732095499829 4340502 62 17022901250936727522 445580 126 18341890793032429986 5104073 3 17823409397052429680 5219985 9 10665224852192662527 54039377 194 8070022277623987137 5470011 282 12103840177000535512 5758199 1 18343303661095031443 59682541 35 18187088369204066497 6438161 24 10807940332407666076 67123 10 18412545423497999531 9953998 17 17967252018710331899 > 504.39 30.11 2.2 0.9 28.82 0.66 0.13 -18.55 10.96 -1.51 -0.42 -0.62 -0.11 -0.37 > 1085.437 > 277.2 > 2 5 10 $$$$