76401227 -OEChem-03242317243D 58 61 0 1 0 0 0 0 0999 V2000 1.9267 -0.9940 -1.5428 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1284 -2.7918 -0.9784 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 1.0682 -2.5614 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 3.0385 -0.1961 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5651 -2.1067 0.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2442 2.6030 0.0051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1092 -0.2746 0.6765 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4055 0.8254 -0.1543 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6459 -0.0953 0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7437 -1.4754 -0.1918 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8973 2.2428 0.1753 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9209 1.3581 1.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1247 0.6546 -0.0423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2686 -1.8589 0.0214 C 0 0 1 0 0 0 0 0 0 0 0 0 3.4028 2.3729 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7634 0.3723 -1.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6575 -0.6581 0.0158 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5660 -0.4487 -0.2554 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0551 -1.0312 2.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0148 1.7396 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0447 -0.8480 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9079 0.2446 0.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3939 1.5346 0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3852 0.0325 0.2006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3943 -4.0856 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9866 0.6581 1.4715 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1300 0.5491 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7391 -2.6261 1.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6307 -0.3519 1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4050 -2.3307 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 2.5901 1.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6324 2.9458 -0.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9966 1.5158 1.5239 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4450 1.5505 2.3456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1804 -2.3095 1.0194 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9164 2.2650 -0.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6326 3.3844 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3610 0.1508 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6175 -0.2757 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4839 -1.5040 -0.5357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 -0.8148 3.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 -0.9133 2.3468 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 -2.0832 1.8424 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6195 -1.0364 0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0552 -4.7791 -1.4332 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1321 -4.4246 0.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4769 -4.1170 -0.8619 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2948 3.5290 -0.6984 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7782 3.3876 0.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9786 1.7515 1.4614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4460 0.3262 2.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0319 0.3481 1.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1326 1.6391 -1.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1785 0.2308 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6890 0.1408 -1.9594 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 -3.3907 1.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0443 -1.8515 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8137 -3.0959 1.8669 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 14 1 0 0 0 0 2 25 1 0 0 0 0 3 16 2 0 0 0 0 4 20 1 0 0 0 0 4 48 1 0 0 0 0 5 21 1 0 0 0 0 5 28 1 0 0 0 0 6 23 1 0 0 0 0 6 49 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 15 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 20 23 2 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 M END > 76401227 > 0.8 > 1 4 2 3 > 21 1 -0.43 10 0.28 13 -0.14 14 0.42 16 0.66 17 -0.14 2 -0.56 20 0.08 21 0.08 22 -0.14 23 0.08 24 0.14 25 0.28 28 0.28 3 -0.57 4 -0.53 48 0.45 49 0.45 5 -0.36 6 -0.53 8 0.2 > 4.2 > 10 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 3 24 26 27 hydrophobe 3 9 18 19 hydrophobe 6 13 17 20 21 22 23 rings 6 7 8 9 11 12 15 rings 8 1 7 8 10 13 14 16 17 rings > 28 > 0 > 4 > 0 > 0 > 0 > 1 > 18 > 048DCA4B00000001 > 116.4361 > 50.791 > 10411042 1 16827275351922841182 10759866 29 17750526241696798012 10863032 1 18336260262289503368 10906281 52 18337402556355656841 10967382 1 18411699859299052481 11370993 70 18411410692331391817 12011746 2 18411697665209048396 12236239 1 17603589621153624628 12403260 363 18339911645815950401 12422481 6 18336271145973917785 12553582 1 18337688450922371357 12633257 1 18341043060487032448 13140716 1 18337961181049995715 13224815 77 18335712671160140449 13583140 156 17531227474852605744 14178342 30 18053663568780656400 14223421 5 18338796839883428016 14787075 74 17917700336296700753 14790565 3 18339932618157535720 14863182 85 18338807705913557126 16728300 4 17537127299992914090 16945 1 18338241444518764045 17349148 13 18336256886503178861 1813 80 16806446899726178258 19591789 44 18412825811004160406 20028762 73 18131056156434852527 20715895 44 17606949608835823573 20739085 24 18337126604353941873 20905425 154 17908149771770110798 21033648 29 17988065756211590512 21756936 100 17842261843326140896 22149856 69 18268732588472550211 22182313 1 18269573778211009439 2334 1 18266186221608823047 23557571 272 18271813375779916044 23559900 14 18341906203264383444 2748010 2 18339939215274255607 335352 9 18411697677867149070 350125 39 18411705370138115424 352729 6 18409738386838223779 394222 165 17388845220387224508 484985 159 14569800426060708666 5104073 3 18338232781543381209 58807428 26 18413100654456700274 59755656 215 18337392617432069095 6004065 56 18127955581743537277 7097593 13 18261655044334153034 9709674 26 18341333310118871087 > 541.01 8.56 3.39 1.49 4.31 1.83 -0.16 -2.24 2.75 0.34 -0.27 -0.8 0.23 0.35 > 1183.102 > 294.6 > 2 5 10 $$$$