57178652 -OEChem-04262408463D 51 52 0 0 0 0 0 0 0999 V2000 3.7699 -1.7786 -0.2404 O 0 0 0 0 0 0 0 0 0 0 0 0 9.8014 0.6659 0.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2477 0.5223 -0.2831 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 -0.1261 0.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4990 -0.1540 -0.8433 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7476 1.8113 0.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5407 1.1749 0.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2922 -0.7906 -0.5533 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0371 -0.7990 0.4917 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7267 1.1468 -0.3947 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5460 -0.8644 -1.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9910 3.2025 0.8235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 -2.0638 1.2956 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8375 -0.3279 0.0975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5388 -0.9230 0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9621 -0.9043 0.1185 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3911 -0.3767 -0.0823 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6605 0.5590 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9963 -0.2104 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1024 -2.1725 0.9214 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 -0.6021 -0.2872 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3280 1.7837 -0.1955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3845 -0.6298 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7196 1.8197 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7760 -0.5938 -0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4436 0.6309 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7823 1.6983 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1197 -1.8045 -0.9083 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6676 1.6431 -0.6207 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0958 -1.5574 -2.3519 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1555 -0.1588 -2.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2021 -1.4297 -0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4821 3.3861 1.7759 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0583 3.3827 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6260 3.9234 0.0853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1581 -2.9391 0.6374 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1001 -2.0817 1.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3663 -2.1704 2.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8163 0.5947 -0.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5215 -1.8581 0.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4507 0.5563 -0.6432 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 0.7163 -0.9388 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8025 1.4360 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7385 -3.0308 0.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5300 -2.1073 1.8539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -2.3880 1.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7759 2.7174 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9394 -1.6147 -0.0920 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2278 2.7802 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3357 -1.5226 0.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0943 1.5933 0.0562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 26 1 0 0 0 0 2 51 1 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 3 43 1 0 0 0 0 4 7 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 8 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 14 2 3 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 39 1 0 0 0 0 15 17 2 3 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 3 0 0 0 16 20 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 22 24 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 M END > 57178652 > 0.8 > 1 12 5 10 9 3 2 13 17 22 6 4 19 7 21 8 20 11 14 15 18 16 > 39 1 -0.57 10 -0.15 11 0.14 12 0.14 13 0.14 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.12 19 -0.14 2 -0.53 20 0.14 21 0.62 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.15 28 0.15 29 0.15 3 -0.55 39 0.15 4 0.03 40 0.15 41 0.15 42 0.15 43 0.37 47 0.15 48 0.15 49 0.15 5 -0.14 50 0.15 51 0.45 6 -0.14 7 -0.15 8 -0.15 9 -0.17 > 6 > 7 1 1 acceptor 1 13 hydrophobe 1 2 donor 1 20 hydrophobe 1 3 donor 6 18 22 23 24 25 26 rings 6 4 5 6 7 8 10 rings > 26 > 0 > 0 > 0 > 3 > 0 > 1 > 4 > 03687A1C00000001 > 78.9816 > 35.521 > 10 15 17095519586961061979 10533779 1 14708307143806971975 10835480 77 18335140890638271355 11135609 127 18130220584603402992 11315181 36 18335139804865808355 12082328 90 18202562865820419543 12166972 35 9943801192585663343 125118 31 18335426790022140524 13248334 5 18121782725254116394 13553643 46 17530962497384077852 13673619 4 11959731559829614267 14118638 360 14979967925474325087 14178184 131 11459009597039154305 14251764 18 18407758131577782037 14251764 46 18408884049466392614 14729087 3 18334013891388196605 15183329 4 18412261727448457273 15289351 153 18408880720724177464 15461852 350 17917991702809707239 15716309 27 8862942775579725755 1577012 14 18340768144400103619 15979999 66 17418089931736586961 16989713 51 17345745447459219607 17093844 174 17821732758522790331 1754908 1 12252188497733791556 1754911 235 18343300361958612461 1818759 1 10015586129467388324 19301679 30 13046484429908605146 19841028 212 8141823685553590916 2026 5 11671246076534388764 21150785 3 17561082518824922239 21298829 104 18408327661701091373 21585482 111 18189333477153840933 21591340 7 18408880759147157310 22224240 67 17749106699144794106 23576562 1 17916014849269248629 246663 6 12175625091854113719 24771293 8 18334861597515496997 3178227 256 12829207780743185482 33532 11 9655581799123678812 395649 100 18339076099285378791 4073 2 18114187466200361098 4093350 32 16877936110481559442 4169191 19 18334854992298400111 44802255 64 17418372472761225589 5385378 56 17385721362251307522 54039377 194 11383826083279849705 5758199 1 18113900454925987314 5937810 71 17703517597573814609 59567204 34 18341333306352093793 6009941 240 17676774248605992539 636775 72 18409450271921915953 636775 8 15697713809888535975 6691757 9 16443070521633064579 67123 10 18342174483895942679 99344 41 18410012148191373046 999808 66 11312055461518334533 > 518.35 33.95 2.21 0.94 25.49 1.05 -0.05 15.17 -5.3 -2.44 0.68 -1.78 -0.21 -1.21 > 1089.023 > 294.1 > 2 5 10 $$$$