70685760 -OEChem-05062409243D 37 40 0 0 0 0 0 0 0999 V2000 -3.3276 -1.4401 0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3710 -1.4282 0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 2.7893 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5845 2.6570 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0993 -1.7866 -0.0022 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6178 -0.7922 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2062 0.7219 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -0.6746 0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5996 0.7182 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2152 0.7220 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 1.4237 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2256 -0.6710 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4730 1.4335 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3403 -1.2866 -1.2618 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3568 -1.2899 1.2447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -1.3697 0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5006 1.4377 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7162 0.6096 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5805 -0.7783 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9831 1.1992 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7210 -1.5841 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9884 -0.9999 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1188 0.3891 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5526 1.2418 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 2.5161 0.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3653 -0.9049 -1.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8026 -0.9785 -2.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3789 -2.3821 -1.2850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 -0.9844 2.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3825 -0.9083 1.2947 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -2.3854 1.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9807 -2.4574 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1056 2.2786 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6169 -2.6666 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 3.1504 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1045 0.8466 -0.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8250 -2.7197 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 12 1 0 0 0 0 2 19 1 0 0 0 0 3 11 1 0 0 0 0 3 35 1 0 0 0 0 4 17 2 0 0 0 0 5 22 1 0 0 0 0 5 37 1 0 0 0 0 6 9 1 0 0 0 0 6 14 1 0 0 0 0 6 15 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 16 1 0 0 0 0 9 13 2 0 0 0 0 9 24 1 0 0 0 0 10 11 2 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 12 16 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 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 20 23 2 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 23 1 0 0 0 0 23 36 1 0 0 0 0 M END > 70685760 > 0.6 > 1 > 29 1 -0.36 10 0.09 11 0.08 12 0.08 13 -0.18 16 -0.15 17 0.4 18 0.09 19 0.08 2 -0.17 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.15 25 0.15 3 -0.53 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.45 4 -0.57 5 -0.53 6 0.42 7 0.03 8 0.08 9 -0.29 > 0.4 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 acceptor 1 5 donor 3 6 14 15 hydrophobe 6 1 6 7 8 9 13 rings 6 18 19 20 21 22 23 rings 6 2 10 12 17 18 19 rings 6 7 8 10 11 12 16 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 24 > 0436944000000001 > 76.9449 > 50.833 > 10 15 18339348765573692424 10622 236 17485625363931532855 10967382 1 18338236071504159648 11578080 2 16662883614446829071 11806522 49 18409167701411351540 12107183 9 17689997830060925866 12166972 35 17822016410652151404 12236239 1 17918276489158729879 12403259 226 18410568491904896389 13140716 1 18195810901509181507 13288520 33 18411420583424725279 13685833 64 18334581269722211579 138480 1 14807976424110899848 13862211 1 18412259540830165718 14341114 176 18408891762499714523 15196674 1 18410575080473847008 15352361 1 18410573989456993932 15536298 74 18342174487890203408 15788980 27 18410856568583269071 15927050 60 17694222571000965116 17349148 13 18201443583640443471 17492 89 18122624122379360967 17844677 252 18412550907105977049 1813 80 17385722508722511276 18222031 100 18341037592898692603 19141452 34 18131350847157606447 19591789 44 18410572898561687499 200 152 18201717366641937403 20028762 73 18202558497106314118 21236236 1 18340769252317185905 21267235 1 18410582768802975442 21279426 13 18336826381675412748 21682296 61 18271251508401236398 21709351 56 18334288756468488949 221490 88 18263369251216998099 22182313 1 18191562298443852652 23402539 116 18343295955659724743 23522609 53 18124348031625294985 23559900 14 18339071683325424465 2871803 45 18260542320949059130 3004659 81 18187365407532418054 314194 84 18413389856016214043 335352 9 18410573947182879413 350125 39 18411421712938385737 4073 2 18113344119285323739 4214541 1 18410575046166953601 465052 167 18341337776658252614 5104073 3 18411981338681748016 5283173 99 18114733833617153997 7495541 125 17846491552313259568 8863177 126 17896897649509146627 9709674 26 18263647427653706531 > 443.98 12.6 2.28 0.74 1.41 0.92 0 -5.75 -0.02 0.37 0 -0.79 -0.18 0 > 1007.304 > 232.3 > 2 5 10 $$$$