4575733 -OEChem-04162405023D 43 44 0 0 0 0 0 0 0999 V2000 0.5688 -0.8397 0.3885 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8000 3.2593 -0.5212 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2274 -0.4979 0.4723 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8989 -0.7240 0.4110 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9720 1.3444 -0.0217 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8258 -0.4904 0.1000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4685 0.1200 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7958 -2.0010 -0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8354 0.2211 -0.8534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4860 -0.4393 1.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7926 0.1276 -1.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8746 0.6823 1.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9158 1.2657 -0.1777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 0.6975 -1.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6047 1.2523 1.0433 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3954 1.8542 -0.2710 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5806 1.2542 -0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -0.1924 0.2551 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8100 2.0654 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9757 -2.1438 0.7401 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 -0.0065 0.3003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0350 -2.9350 -0.5241 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1427 -3.8740 -0.8587 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7874 -2.4579 -0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4725 -2.1501 -1.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1042 -2.5554 0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5396 0.1302 -1.9042 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8400 -0.2079 -0.7623 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9033 1.2903 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4787 -0.9055 1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -0.9790 2.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6205 0.5931 1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -0.3035 -2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3546 0.7032 2.1056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0100 0.6943 -2.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 1.6864 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3600 2.9132 -0.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8791 -2.3418 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1181 -2.4328 1.3586 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8398 1.8668 -0.1080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8646 -2.7466 -1.2012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2451 -4.4224 -1.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -4.1102 -0.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 2 0 0 0 0 2 19 2 0 0 0 0 3 21 2 0 0 0 0 4 18 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 19 1 0 0 0 0 5 21 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 11 2 0 0 0 0 7 12 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 14 1 0 0 0 0 11 33 1 0 0 0 0 12 15 2 0 0 0 0 12 34 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 16 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 2 3 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 22 23 2 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 M END > 4575733 > 0.8 > 1 2 > 29 1 -0.57 11 -0.15 12 -0.15 13 0.03 14 -0.15 15 -0.15 16 -0.18 17 0.03 18 0.62 19 0.62 2 -0.57 20 0.44 21 0.69 22 -0.29 23 -0.3 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.42 40 0.37 41 0.15 42 0.15 43 0.15 5 -0.49 6 0.14 7 -0.14 > 4.4 > 8 1 1 acceptor 1 2 acceptor 1 23 hydrophobe 1 3 acceptor 1 5 donor 4 6 8 9 10 hydrophobe 6 4 5 17 18 19 21 rings 6 7 11 12 13 14 15 rings > 23 > 0 > 0 > 0 > 1 > 0 > 1 > 3 > 0045D1F500000001 > 69.4956 > 40.596 > 10366900 7 17821737121803374448 108634 29 17894922870210889266 114674 6 18260553277316348786 11595378 159 16630254610507279003 12107183 9 17838911330421036321 12236239 1 18060138760434264313 12293681 25 17970372367853551906 12596602 18 17060337461272391307 12788726 201 17632028510949875553 13009979 54 17773040748331135722 13140716 1 18265608974036321264 13167823 11 18340769333910872061 13533116 47 18272650139263585699 13544653 18 18334017177185877601 13583140 156 17774708780258530233 13836976 161 18334297604333129612 14251764 30 17627808417919493542 14341114 176 18272377421356121283 14386348 63 17458064867681844929 14863182 85 18410017624427234374 15250474 111 18272082864188920503 15375462 189 18060132154552880673 15635459 17 18187085027144763570 15848702 151 18335986385289157345 17492 89 18269557143744818459 17844677 252 18334577958323843661 1813 80 17822869588825722885 200 152 18410290333048736953 20028762 73 18272366520755991910 20645477 70 18334572447284164549 21033650 10 16228022375935435828 21197605 99 18119819259537468387 21267235 1 18410016516193484538 21304303 282 16310234390044085036 21315763 178 18060697295271626921 21344244 181 18129403595813173166 21421861 104 18130242462301080183 2255824 54 18410577323037898700 23402539 116 16009021787818266797 23557571 272 17095514076808516637 23559900 14 18410285926343511769 23598288 3 17416681345993553681 239999 70 18040433312930175040 3117164 225 17912098152923289145 314194 84 18343301505042450555 33824 294 18334856138833245712 3633792 109 18338790127756697909 465052 167 17967811652695578976 5104073 3 18268144266828454585 602551 16 15841264960492843789 7970288 3 18122061992559315658 9709674 26 18333736797151716035 > 445.76 11.67 3.19 1.11 9.18 2.11 0.05 3.36 1.12 -4.47 -0.82 1.02 0.05 -0.06 > 944.297 > 248.1 > 2 5 10 $$$$