49783008 -OEChem-03292400373D 43 44 0 0 0 0 0 0 0999 V2000 6.6502 -0.5598 -0.9553 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5910 1.8438 0.4614 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4208 -1.3528 -0.0840 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.3121 0.5548 0.9968 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4885 -0.3184 -0.1385 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9664 0.5105 -0.6063 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2255 -0.1628 -0.5786 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7673 -0.3759 0.3553 N 0 3 0 0 0 0 0 0 0 0 0 0 2.1128 1.3482 -0.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1438 1.2616 -1.4723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 0.9978 1.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9140 -0.0588 -1.4594 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5188 -0.3224 0.9631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8545 -0.5691 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3623 -0.8640 1.3765 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3253 0.8280 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8444 -1.1461 1.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6193 -0.2161 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3664 -1.2924 -0.8230 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2467 0.8070 0.3667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7408 -1.3453 -0.5914 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6211 0.7542 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 -0.3220 0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7517 2.3829 -0.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6589 1.3955 -2.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8612 2.0840 -1.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4470 1.7989 1.2856 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9881 0.9506 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6958 -0.0331 -2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -0.8999 -1.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8359 -1.1627 0.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9962 -0.4918 1.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1129 -0.3832 -1.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8390 -1.7384 1.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1740 0.0003 2.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4073 -0.2873 0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2152 -1.3655 2.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0721 -2.0097 0.6998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -0.9436 -1.1042 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 -2.0961 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7365 1.6710 0.7684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2908 -2.1988 -0.9794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0773 1.5685 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 16 2 0 0 0 0 3 8 1 0 0 0 0 4 8 2 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 6 9 1 0 0 0 0 6 16 1 0 0 0 0 6 33 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 39 1 0 0 0 0 8 23 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 M CHG 2 3 -1 8 1 M END > 49783008 > 0.8 > 1 25 6 23 7 21 37 30 19 36 29 27 17 38 22 3 31 20 32 41 10 39 8 5 40 14 18 28 16 15 11 13 42 24 12 34 26 4 9 33 2 35 > 26 1 -0.57 12 0.3 13 0.3 14 0.57 15 0.06 16 0.69 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.13 3 -0.52 33 0.37 39 0.37 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.66 6 -0.73 7 -0.55 8 0.91 9 0.3 > 8.2 > 10 1 1 acceptor 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 6 donor 1 7 donor 6 18 19 20 21 22 23 rings 6 5 9 10 11 12 13 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02F7A0E000000001 > 52.8399 > 50.88 > 10 15 16702293564962096482 10162869 55 14620499130835592841 10299344 5 18113339708364459746 106641 1 18341324553645743592 10670039 82 12252173048615205926 10753850 27 17967246486581347400 11724838 91 13758065316314829589 12236239 1 18260552220627409764 12616971 3 17988921219033839813 12730499 353 14418134024048407752 13073987 5 16845302574655562083 13668630 136 16877944940486043243 13685833 64 18040714766679825888 14123256 10 11818995188460473679 14251752 14 18113613456684605125 14251764 18 18202002157054020677 14341114 176 16343702128271041208 15183329 4 13984655920063167780 15348495 7 17059766836048803547 21095086 128 17095528422642648819 21130935 74 16200165261620749935 21150785 3 11602823497263088947 21267235 1 18411142437005561925 21344244 181 17386007226869289378 21792934 111 17988920068383836553 221357 26 15430033258187459324 22224240 67 15841827854875200430 22956985 138 17907299854680218102 23035841 295 18334012795939616123 23522609 53 18043561380567761372 23559900 14 18129939113024646561 246663 6 17240766168127999482 2767999 5 10735876175390632018 3004659 81 18340217361820247292 3383291 50 18201157750080088463 351380 3 18187359926621430954 406291 66 17387678424730692274 4325135 7 10881400941604908691 4340502 62 15554449600182397588 46194498 28 15502376729828939110 465052 167 18040721380840057366 5104073 3 17916310618271316179 5207 217 8070025567094078037 5283156 175 17894347757299682472 559249 180 18410008824002048469 59682541 35 14908173183772632579 59682541 52 11386636379266409704 6438161 24 16443055102716152888 > 429.93 22.04 1.4 1.24 3.06 0.13 0.06 -10.44 -4.45 -0.3 -0.01 -1.19 0.01 -1.8 > 890.556 > 243 > 2 5 10 $$$$