49783009 -OEChem-04232414483D 47 48 0 0 0 0 0 0 0999 V2000 7.0030 -0.6810 -0.9530 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1680 1.9317 0.4507 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0274 -1.2322 -0.1571 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.0506 0.7644 0.9884 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8496 -0.3739 -0.1364 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3511 0.5478 -0.6078 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8584 -0.0647 -0.5730 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5204 1.3558 -0.3489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 1.2320 -1.4814 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1476 0.9985 1.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2811 -0.1089 -1.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8813 -0.3427 0.9660 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2083 -0.6611 -0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7092 -0.9590 1.3813 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0691 0.9041 -0.1797 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1829 -1.2821 1.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2530 -0.0778 -0.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8514 0.9681 0.3656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0295 -1.1375 -0.8057 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2264 0.9542 0.5995 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4044 -1.1513 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0030 -0.1054 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4365 -0.1189 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4424 -1.3602 0.0187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1879 2.4004 -0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0654 1.3716 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 2.0353 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8681 1.7822 1.2720 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3870 0.9784 1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5983 -0.9334 -1.6932 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0625 -0.1106 -2.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1753 -1.1652 0.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3548 -0.5176 1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4725 -0.3530 -1.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1624 -1.8156 1.7888 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5453 -0.0850 2.0199 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3862 -2.1566 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5486 -1.5038 2.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7689 -0.4422 0.9511 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4956 -0.8600 -1.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3178 1.8216 0.7592 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5749 -1.9586 -1.3543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 1.7785 1.1490 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9691 -1.9966 -0.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6873 -1.4064 1.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9590 -0.5234 -0.4608 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7619 -2.2910 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 2 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 23 2 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 15 1 0 0 0 0 7 17 1 0 0 0 0 7 40 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 9 11 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 2 0 0 0 0 19 42 1 0 0 0 0 20 22 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 49783009 > 1 > 1 32 8 35 14 16 22 29 31 20 24 12 21 27 33 9 25 18 13 28 17 5 34 26 11 19 4 23 3 30 6 2 7 15 10 > 27 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.06 15 0.69 17 0.12 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 0.63 24 0.28 3 -0.43 34 0.37 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.66 6 -0.73 7 -0.55 8 0.3 > 9.2 > 8 1 1 acceptor 1 16 hydrophobe 1 2 acceptor 1 4 acceptor 1 6 donor 1 7 donor 6 17 18 19 20 21 22 rings 6 5 8 9 10 11 12 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 02F7A0E100000001 > 55.1955 > 40.649 > 10 15 15482670191007322006 10299344 5 18113902654017632482 106641 1 17988920085816256896 10670039 82 12468628401022522734 10753850 27 18040712555067242856 11638347 137 15841559560995119142 12166972 35 18260552251151539309 12236239 1 18333735723188514677 12592606 108 18260546749424676011 13073987 5 16701750336596372570 13533116 47 17894628158439708401 13668630 136 17022623078409799363 13685833 64 18259983773579663880 13862211 1 18342178890912137885 14123256 10 11891333157705041191 14251764 18 18202002152690533597 14251764 46 17240202140227327395 15183329 4 16081083766648675033 15348495 7 17059767935534005563 155225 1 10735876183769960066 15690457 1 18335415776929395650 15706992 2 12966846892265098226 20157964 124 13110969716861378236 2026 5 17241878801741364786 21095086 128 17385446544732056219 21130935 74 16414930660166106783 21150785 3 12685094786952493219 21267235 1 18413111662378413973 21298829 104 10735883889041626499 21315759 40 18113904866173651279 21344244 246 16081640051720059762 21792934 111 17847057783917601089 221357 26 15502090852262382004 22224240 67 15841547475009674764 22956985 138 17979077085763392670 23035841 295 18334294266536898475 23522609 53 17971504885978203228 23559900 14 18130502058414133689 23576562 1 12757730793544182691 246663 6 17458345229898139522 3004659 81 18340217357620258004 3383291 50 18201721782270173367 351380 3 18187361022012099786 4325135 7 10737284649558985851 4340502 62 15051736391009400852 5104073 3 17916590993604465283 559249 180 18410572873424945021 5758199 1 11959728274358441364 59682541 35 15482664706286910971 6438161 24 17967527982911549466 > 455.49 24.8 1.47 1.21 5.33 0.13 0.06 -13.28 -4.41 -0.24 -0.09 -1.52 0.01 -1.84 > 940.919 > 258.1 > 2 5 10 $$$$