23963101 -OEChem-05072415343D 44 47 0 0 0 0 0 0 0999 V2000 3.8118 1.1315 -0.3072 S 0 0 0 0 0 0 0 0 0 0 0 0 6.5758 -1.3930 0.5985 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9231 -1.8290 -0.2735 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2202 -1.0531 -1.2474 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3197 0.8559 0.0442 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8117 3.0018 -0.5115 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8114 0.1413 0.6906 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6150 1.4556 0.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2949 2.9052 -0.3178 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3990 1.8011 -0.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8976 -0.4247 0.2944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4121 -0.4401 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6657 -1.5322 0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2004 -1.6099 0.1478 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -1.3955 1.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6408 -1.8978 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5710 -1.7571 -0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0114 -1.4691 1.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 -1.9715 -1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7088 -1.0141 0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9976 -0.6505 -0.1096 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0842 0.6695 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7701 1.4516 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6525 0.4087 -0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0243 1.9730 0.9806 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9067 0.9302 -1.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5926 1.7122 -0.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2589 0.9580 -0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0625 1.3564 1.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8030 3.1963 -1.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6039 3.5929 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 -2.4755 0.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7967 -1.1764 2.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2717 -2.0678 -1.9661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6181 -1.3224 1.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 -2.1960 -2.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -0.0702 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9462 -1.5739 1.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4671 0.3785 1.6186 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3385 1.6626 2.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1830 -0.1864 -1.6484 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5584 2.5821 1.7041 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3503 0.7281 -2.1661 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5691 2.1182 -0.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 2 0 0 0 0 3 17 1 0 0 0 0 3 20 1 0 0 0 0 4 21 2 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 10 2 0 0 0 0 7 21 1 0 0 0 0 7 22 1 0 0 0 0 7 39 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 3 0 0 0 13 14 1 0 0 0 0 13 32 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 33 1 0 0 0 0 16 19 2 0 0 0 0 16 34 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 23963101 > 0.8 > 1 59 81 93 37 84 22 10 65 88 56 102 105 16 89 86 70 91 100 97 39 87 4 71 3 23 36 69 43 50 103 18 76 78 101 60 57 15 98 85 95 20 74 6 47 54 72 64 55 40 104 32 13 63 25 2 11 46 30 82 35 21 19 75 44 42 53 92 73 24 99 80 41 28 66 9 34 45 29 27 14 48 79 90 49 94 77 51 62 58 83 12 68 67 96 5 31 107 38 61 17 52 26 106 7 33 8 > 38 1 -0.24 10 0.65 11 0.62 12 0.12 13 -0.18 14 0.03 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 0.34 21 0.57 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.42 6 -0.7 7 -0.55 8 0.3 9 0.25 > 6.4 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 7 donor 5 1 5 10 11 12 rings 5 5 6 8 9 10 rings 6 14 15 16 17 18 19 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 2 > 016DA5DD00000001 > 82.5388 > 40.838 > 10 15 17531247245082707387 10280341 67 18271794774714920832 10554248 39 17774448182975518094 10816530 90 18342729745958560480 11973863 73 8430321273279226757 125118 31 18410012139294872872 12522641 24 17677042439808396522 12539765 74 18343026566431705599 13248334 5 18124881157468686223 13540713 4 15214963178525555107 13540713 5 15911380640813568587 13668630 136 12823003228333136095 13673619 4 9655576301270407291 13685833 64 9727629510188572999 13944108 23 18263369239393283172 14117953 113 18060426794638172966 14251757 52 18408884027289942929 14400156 260 18114741634333200688 14617042 71 18341619171170418481 15183329 4 17418097623911470497 15198563 99 14045749175780766931 15276724 80 18337105658125207709 15510800 12 9799416675600240324 15538507 19 17684661205397829755 1577012 14 18411696612488750462 15840311 113 18334579023016284142 16087824 20 18408324398322908460 16989713 51 17202191019193698967 16994733 274 18410289246073546603 17134984 74 12751240294494801876 1768 4 18411146836075609329 17686467 74 18040718091907652981 18335252 114 18273214184264771412 19301679 30 12396844576747531202 19841028 212 9943811075468532964 20157964 124 18412265000140040622 20526848 3 18412546513544057979 20691028 202 18339921622930111440 20715895 44 18342179981633429390 21033648 29 17240770618210113962 21298829 104 18411703213669095476 21344244 181 11959726079493146748 21521239 73 12247682669128930174 21585482 111 18262237707950911069 22224240 67 17385724682303231507 23522609 53 17416984833225926211 23524908 199 17846226519262590846 23576562 1 17202469177753516129 2838139 119 18408034104791077118 3014063 24 9871753489935591072 306946 40 17095792245594001781 312425 54 16877942771722971922 33532 11 9295285041193340729 3383291 50 8862942766885212421 3633792 109 18131358501628039286 3711267 37 18200605683805754969 397638 26 16660365883232351897 397830 11 17968671509232774291 4073 2 18412547596631151967 4169191 19 18412545393196325849 4403749 210 18040719182703467387 44555599 121 18341895173250452889 465052 167 10809342243850368418 5047190 47 18130218380288726801 5104073 3 14707793804139569907 5470011 282 12031781474491897123 5718773 13 9223234039803553185 5911458 16 18343586235362018657 59682541 35 17603591829125550137 6328613 192 18413108368565720569 9689198 14 18040719168873761033 999808 66 10879989186345434469 > 526.95 28.17 2.91 1.13 25.96 1.17 0.02 26.55 0.29 -3.7 0.26 1.34 -0.18 -1.54 > 1137.817 > 291 > 2 5 10 $$$$