54676429 -OEChem-04182419203D 37 40 0 0 0 0 0 0 0999 V2000 1.7150 -3.2222 -0.0281 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6625 0.7005 -1.6474 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 2.5584 0.5298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1800 0.1782 2.4768 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 1.7075 -1.7862 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7510 0.9683 -0.0904 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0031 1.5396 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 0.6623 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3017 0.9939 0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4398 1.2074 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2576 0.3934 1.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4916 -0.0914 0.4947 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5368 0.4105 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9705 -0.7064 0.4366 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3309 -0.9785 -0.0595 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 0.0782 -0.8754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -1.5269 0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4820 1.1701 -1.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5222 -0.7207 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4348 -1.7812 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8028 -0.3541 -1.5459 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6770 -1.1599 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8170 -0.9763 -0.8250 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6872 -1.2093 -0.5494 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7906 0.1586 -0.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1138 2.5456 0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0240 1.6839 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -1.1669 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4488 -0.8812 2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3550 -2.8578 -0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 -0.2093 -2.6170 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4677 -1.6459 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7147 -1.3185 -1.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5517 -1.8146 -0.7951 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7442 0.6614 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9661 2.9101 1.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3046 0.4431 2.7986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 10 1 0 0 0 0 3 36 1 0 0 0 0 4 11 1 0 0 0 0 4 37 1 0 0 0 0 5 18 2 0 0 0 0 6 13 1 0 0 0 0 6 25 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 14 2 0 0 0 0 9 11 2 0 0 0 0 9 18 1 0 0 0 0 10 13 2 0 0 0 0 11 12 1 0 0 0 0 12 16 1 0 0 0 0 12 19 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 19 22 1 0 0 0 0 19 29 1 0 0 0 0 20 24 2 0 0 0 0 20 30 1 0 0 0 0 21 23 1 0 0 0 0 21 31 1 0 0 0 0 22 23 2 0 0 0 0 22 32 1 0 0 0 0 23 33 1 0 0 0 0 24 25 1 0 0 0 0 24 34 1 0 0 0 0 25 35 1 0 0 0 0 M END > 54676429 > 0.6 > 1 11 5 9 2 6 8 10 15 14 16 13 4 3 7 12 > 34 1 -0.18 10 0.08 11 0.05 12 0.03 13 0.31 14 -0.15 16 0.08 17 0.18 18 0.71 19 -0.15 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.16 28 0.15 29 0.15 3 -0.53 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.45 37 0.45 4 -0.53 5 -0.57 6 -0.62 7 0.28 8 -0.14 9 -0.12 > 2 > 8 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 6 12 16 19 21 22 23 rings 6 2 9 11 12 16 18 rings 6 6 13 15 20 24 25 rings 6 8 10 13 14 15 17 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 03424BCD00000001 > 85.0439 > 40.655 > 10366900 7 18040155093538538296 11421498 54 16988571156311899602 12236239 1 17418097632564864377 12553582 1 17845921970592729203 12596602 18 16845287284941494147 12633257 1 12391498802452185295 12788726 201 17131841945548804091 13103583 49 17418382415331063395 13402501 40 18260270763004823587 13533116 47 17988361575930942737 13544653 18 18410015438061923057 13782708 43 18114180800822327154 13862211 1 18341050723347231890 13911987 19 18262816158804624860 14386348 63 17967253109104374395 14767858 380 18340499928203778796 14849402 71 16629667579347449968 15188451 53 14548439376597615421 15238133 3 10519704535643405090 15295992 7 10591747805880848775 15537594 2 18059850671070839815 17357779 13 18113618980091642797 1813 80 17917723400012929228 19377110 9 17275094038571704578 19489759 90 16226047786248748119 200 152 18343582927951948641 20028762 73 18060419097572176910 20645477 70 18408040732142016040 20871999 31 17095239194754135429 21033650 10 15648178452212813567 21267235 1 18202009798549939558 21521721 280 18341614871358879288 22393880 68 17896314702003066174 22950370 63 17775566442003002807 23522609 53 17843433827277391896 23557571 272 17531246153976657925 23559900 14 17240484736058847972 23598288 3 17273417166732131553 2838139 119 11097850804923169631 2871803 45 18333729100390895418 314194 84 18202002118541999618 3411729 13 14763201536426336874 34797466 226 16878241821842753918 351380 3 17632574959364411151 3737641 26 18128825144252304086 46194498 28 17968095365044770236 465052 167 17917714633862709391 484989 97 18264500636330555202 5104073 3 18201153235799428864 5283173 99 17095796634085161821 5385378 56 12750979714428237885 6669772 16 18263351646889727368 6913067 236 18187919573855732322 7970288 3 17988923319357692054 > 487.9 13.24 2.18 1.42 1.3 0.76 0.02 4.91 -2.27 -1.99 0.01 1.88 -0.3 0.4 > 1090.786 > 257.8 > 2 5 10 $$$$