41300832 -OEChem-04262420253D 50 53 0 1 0 0 0 0 0999 V2000 5.4545 2.4563 0.2269 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6310 -5.2700 2.0164 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3771 2.7986 1.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2232 2.4366 -1.0098 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2740 3.7096 0.9462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1345 0.1264 -0.8443 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0038 0.7266 -0.3949 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1070 1.2972 1.2993 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1085 -1.1886 -1.4389 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6311 -1.2091 -1.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0023 -0.0043 -0.7782 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3511 -2.2738 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3682 0.6678 -0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3954 0.2952 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4602 -2.0293 0.8483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6741 -3.5306 -1.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4524 0.3325 -1.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5405 1.5533 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 1.4168 0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4042 -0.5390 -0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8814 1.7682 -0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8923 -3.0416 1.7053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1065 -4.5427 -0.1756 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7090 0.8829 -1.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7972 2.1035 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2155 -4.2982 1.1933 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0584 1.7041 0.5563 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7401 -0.2518 -0.6873 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0671 0.8698 0.0747 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7622 3.0335 1.5493 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 -1.2808 -2.4235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0966 -2.1292 -1.2345 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9158 -1.0269 -2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1870 -1.0852 1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5924 -3.7332 -2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3541 -0.3452 -2.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 1.8259 1.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9512 2.0794 0.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1958 -1.4171 -1.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5403 0.6047 -1.7956 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9107 2.7841 1.5601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9698 -2.8548 2.7723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 -5.5212 -0.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5254 -0.9008 -1.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1241 1.0342 0.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 0.6956 0.9491 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2129 1.5661 2.2851 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8319 3.9433 2.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2081 2.2238 2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3115 3.2239 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 8 1 0 0 0 0 1 21 1 0 0 0 0 2 26 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 13 1 0 0 0 0 7 11 2 0 0 0 0 8 46 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 22 1 0 0 0 0 15 34 1 0 0 0 0 16 23 2 0 0 0 0 16 35 1 0 0 0 0 17 24 1 0 0 0 0 17 36 1 0 0 0 0 18 25 2 0 0 0 0 18 37 1 0 0 0 0 19 27 1 0 0 0 0 19 38 1 0 0 0 0 20 28 2 0 0 0 0 20 39 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 42 1 0 0 0 0 23 26 1 0 0 0 0 23 43 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 44 1 0 0 0 0 29 45 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 41300832 > 0.8 > 1 26 16 11 20 7 22 30 24 6 27 21 29 10 28 23 4 14 9 19 5 18 8 13 17 25 2 15 3 12 > 44 1 1.45 10 0.06 11 0.3 12 -0.14 13 0.1 14 0.09 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 -0.15 21 -0.01 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.19 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.42 47 0.42 5 -0.65 6 -0.43 7 -0.49 8 -0.98 9 0.51 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 8 donor 5 6 7 9 10 11 rings 6 12 15 16 22 23 26 rings 6 13 17 18 21 24 25 rings 6 14 19 20 27 28 29 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 0276336000000001 > 90.2118 > 45.691 > 10674148 151 18343864421200629448 10675989 125 18343026554063507944 10906281 52 18269282425289826116 10985338 8 17058936546077861701 11007060 377 18126847333260718416 12597179 24 18040722484504429467 12788726 201 17469048116611973550 12988421 55 18336529612478955892 13135754 10 16952820724897810674 13140716 1 18335135397491313142 13540713 5 18129085755174215567 13726171 33 17631747002024805473 13782708 43 11747473035565006992 13878862 14 18048584938327520181 13955234 65 18191028910966224315 14347332 77 10158609481344182548 14565420 104 18411423890776747425 14739800 52 18059564746929932225 14790565 3 18411978079028656620 14910302 57 11099782578465959520 14955137 171 18125156035643992686 15347590 135 18340218487702786619 15420108 30 18201990011234739207 15475509 35 17316788490381450491 15664445 248 17914344463510840182 15775530 1 17827059719811840717 15878777 1 8947762589859981902 15927050 60 18339641247961498718 16090146 7 17680132268934556830 17913733 40 18260821584054522917 17980427 26 18342728603301632702 1813 80 17833547895400004055 20642791 268 18055054485528963543 21049683 118 18055608824130290834 21133665 82 18341898524437760772 21344244 78 17839452290088868755 21421861 104 18193278486044534491 21424621 283 18341614862431782464 21796203 349 17688056131704017659 22956985 138 17823969044277026498 23558518 356 17762327415861686068 249999 5 18335983056283704171 283562 15 18123180466873424543 2838139 119 17703785980899434116 3380486 145 16469516279951981486 3411729 13 18341616962733483293 3418910 222 17469879984224465890 376196 1 17988923418152073324 394222 165 18272370832813148075 4058900 60 18410018744696267097 4516262 110 18410852149500297989 5104073 3 18267880376687465657 5385378 56 18337676317212284393 5895379 119 17055002403595493889 59755656 520 18264480849099003702 6703917 75 18190477136496354932 79837 15 18191589855080409779 9841814 1 18048603612365092823 9896288 288 18268433597907497403 9981440 41 18337113457796061603 > 581.41 13.97 5.77 1.58 9.32 7.29 0.29 -20.59 3.14 -5.28 3.39 -0.17 0.81 -2.33 > 1265.796 > 322.1 > 2 5 10 $$$$