44447403 -OEChem-04192417203D 40 43 0 0 0 0 0 0 0999 V2000 0.0716 3.3680 -0.2211 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0615 2.2493 -0.1308 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6671 -3.7842 0.0034 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6210 -0.1878 -0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0500 0.9918 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1086 -0.1669 -0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7869 1.0551 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5129 1.0346 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 2.3043 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1670 -1.4259 -0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2675 1.1016 0.9969 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8719 -1.3439 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1846 1.1122 -0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1508 1.0080 -1.4144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2684 -1.2923 0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9242 -0.0652 0.0285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6601 1.1417 0.9279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5719 -1.9697 1.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5113 -2.0598 -1.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6182 1.1320 2.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 1.0479 -1.4833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2981 1.1148 -0.3123 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3135 -3.1398 1.1382 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2557 -3.2258 -1.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 3.1228 -0.1511 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3997 -2.3228 0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7036 2.0669 -0.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5788 0.9589 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8426 -2.2131 0.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0091 -0.0265 0.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2586 1.1935 1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3098 -1.5159 2.1164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2118 -1.6677 -2.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 0.2649 2.9312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5262 1.1329 2.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9239 2.0397 2.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0402 1.0273 -2.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3824 1.1457 -0.3660 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6502 -3.6064 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5497 -3.7586 -2.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 2 25 1 0 0 0 0 3 23 2 0 0 0 0 3 24 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 13 2 0 0 0 0 8 11 1 0 0 0 0 8 14 2 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 17 2 0 0 0 0 11 20 1 0 0 0 0 12 15 1 0 0 0 0 12 26 1 0 0 0 0 13 16 1 0 0 0 0 13 27 1 0 0 0 0 14 21 1 0 0 0 0 14 28 1 0 0 0 0 15 16 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 17 22 1 0 0 0 0 17 31 1 0 0 0 0 18 23 1 0 0 0 0 18 32 1 0 0 0 0 19 24 2 0 0 0 0 19 33 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 44447403 > 0.6 > 2 1 > 37 1 -0.57 10 0.03 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.55 20 0.14 21 -0.15 22 -0.15 23 0.16 24 0.16 25 0.37 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.62 30 0.15 31 0.15 32 0.15 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.06 40 0.15 5 -0.01 6 0.03 7 0.12 8 0.03 9 0.62 > 2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 2 4 5 6 7 9 rings 6 3 10 18 19 23 24 rings 6 6 7 12 13 15 16 rings 6 8 11 14 17 21 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02A636AB00000002 > 86.4378 > 35.548 > 104564 63 17762349406241726541 10906281 52 18272100366164580484 10967382 1 18337952290562540790 1100329 8 18410290341427544984 11421498 54 17631452259825376537 11578080 2 17056949981795169307 11680986 33 18197488734994868672 12035758 1 18409174306928466163 12236239 1 17846494795161799917 12422481 6 18120404131446580547 12592029 89 18116425951825794955 12715332 25 18411698785546672494 12788726 201 18195232536966464995 12969540 114 18188196616020038117 13140716 1 18338794637055978088 13149001 5 18341602776129866245 13583140 156 17313106332707445168 13911987 19 18261957353659309012 13965767 371 16264368863444153617 14178342 30 18124022684084754376 14223421 5 17977665643027766408 14790565 3 18267026063630385644 15209289 33 18131067078551990217 15309172 13 18338520724746249848 16728300 4 17027945638343899658 16945 1 18336553698945162532 17349148 13 18202563960462001524 17492 54 18263346062941800927 17909252 39 16980926488303148079 19591789 44 18337105653275981959 20028762 73 18273215322584950119 20691752 17 18054530022571208180 20739085 24 18048904921221318368 21033648 29 18261376820342425076 21033650 10 16844473556464646456 23184049 59 18337678524820368600 2334 1 18193839477846381100 23419403 2 17414706880712888011 23558518 356 17753609349679207816 23559900 14 18341608231808976808 283562 15 18196368109366238664 3383291 50 18048595915995390314 34934 24 18335135406471066256 350125 39 17833557073602684208 352729 6 18272662271855171894 404807 14 14758195142126052438 4340502 62 18268731428483123049 474 4 18127698132085432027 5104073 3 18338505470140877096 69090 78 18409446968795847682 70251023 43 17477483106596623951 81228 2 17972870647033407283 > 478.08 7.05 3.77 1.35 5.11 2.91 -0.35 -2.34 0.35 -1.4 0.14 -1.36 0.09 -0.09 > 1074.973 > 249.7 > 2 5 10 $$$$