52368322 -OEChem-03282405223D 41 44 0 0 0 0 0 0 0999 V2000 3.7562 -1.0772 -1.3662 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9314 0.3124 -0.9204 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4576 1.0546 -1.9527 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0853 0.0612 -0.1833 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4936 0.9432 0.1890 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1796 0.5358 0.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1387 0.5218 0.7125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8671 0.7855 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 0.4720 -0.6121 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 0.6799 0.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3130 0.7337 -1.4013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 0.5758 -1.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8933 1.2505 -0.1329 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1268 0.4073 1.7715 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5445 1.0648 -0.7294 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9482 0.3765 -0.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 0.2563 1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1165 2.3595 0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8951 0.2002 0.0765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4587 -1.9410 -0.4955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3700 2.5576 1.2439 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3589 1.6251 0.9747 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6497 -2.3354 0.8287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2540 -2.2217 -1.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6359 -3.0105 1.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2402 -2.8968 -0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -3.2912 0.8639 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4224 0.7204 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6697 0.8072 -2.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0190 0.5345 -2.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7413 0.9682 1.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7989 0.4459 2.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1625 0.1700 2.2561 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3269 3.0810 0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5672 3.4155 1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3538 1.7340 1.3936 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5821 -2.1319 1.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0867 -1.9238 -2.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7845 -3.3181 2.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6986 -3.1137 -0.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3588 -3.8159 1.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 15 2 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 16 1 0 0 0 0 6 22 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 8 10 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 16 2 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 17 19 1 0 0 0 0 17 33 1 0 0 0 0 18 21 2 0 0 0 0 18 34 1 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 22 36 1 0 0 0 0 23 25 1 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 27 2 0 0 0 0 25 39 1 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 52368322 > 0.8 > 1 9 40 33 52 65 49 39 22 59 56 68 6 38 17 62 55 45 34 25 60 67 26 35 44 57 69 41 3 36 46 43 14 13 61 18 21 23 48 32 8 54 31 51 7 10 28 58 2 53 64 66 30 37 24 42 4 19 50 16 29 27 11 15 12 20 5 63 47 > 41 1 -0.2 10 -0.15 11 -0.15 12 -0.15 13 0.09 14 -0.18 15 0.54 16 0.41 17 -0.14 18 -0.15 19 0.71 2 -0.23 20 0.1 21 -0.15 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 5 -0.55 6 -0.62 7 0.03 8 0.12 9 0.08 > 5 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 6 2 7 9 14 17 19 rings 6 20 23 24 25 26 27 rings 6 6 13 16 18 21 22 rings 6 7 8 9 10 11 12 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 031F13C200000001 > 90.9369 > 40.625 > 11112241 14 18271807981749203953 11370993 70 18411697729375114520 11421498 54 17417818287876024274 11578080 2 16629098058068139362 11595378 159 17059775508088771913 12156800 1 17623250134356676818 12236239 1 17489591147500304693 12422481 6 18115031925410752859 12596602 18 17918278653969764923 12788726 201 16702028548062616209 13533116 47 18411140195528369257 13583140 156 18341894044133489925 13726171 33 15913064074713798345 14341114 328 17775564247306506101 146900 427 18341334413988756931 15210252 30 12967134921662758794 15238133 3 13254245912940297286 17138139 8 17698411632745669079 20511986 3 17632285779501662657 20567600 347 17822008683795262090 21049683 118 17912334796936243768 21197605 99 18195815286961661875 21421861 104 18127981814506787857 21623969 137 18334580152766632619 22182313 1 17822565010919298661 22224240 67 18337104665934839192 22956985 138 17242999160776320562 23557571 272 16950559931301041197 23558518 356 17762890361810134324 23559900 14 17241612710746325783 33824 294 18408322164169007990 3633792 109 18340482276167799189 42630746 31 18412263926107520574 427121 178 18411699907250619962 4340502 62 18341334474075938447 465052 167 16805327716472979368 469060 322 17532356742288596527 474 4 18131349760763021384 5104073 3 18336834066158311329 59755656 215 18187366514921830505 59755656 520 18271522100114831364 6669772 16 18408882945802683794 6913067 236 17748824129272962071 7399639 24 18187917374585018725 > 531.93 12.59 3.15 1.63 15.33 2.67 -0.09 -5.76 2.42 -4.54 1.06 0.34 0.05 0.74 > 1163.381 > 287.7 > 2 5 10 $$$$