97487 -OEChem-03252305003D 41 44 0 0 0 0 0 0 0999 V2000 -3.5097 -0.8811 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6330 -0.5598 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 1.7652 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3894 0.2650 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 0.6753 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5749 0.5874 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6417 -0.4614 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1565 -0.6825 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0031 -0.0201 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3649 -1.8289 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9879 1.3733 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0305 -1.7331 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7186 1.6203 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3933 1.7821 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2665 0.1354 -1.2510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2622 0.1349 1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2494 -0.6814 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -3.1900 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1564 2.1437 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 0.0746 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3788 1.4666 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6147 -1.9857 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3648 2.7281 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -2.6269 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3528 2.5036 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9476 2.7685 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6565 0.1813 -2.1613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7769 -0.8347 -1.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0248 0.9244 -1.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0203 0.9237 1.3110 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7725 -0.8353 1.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6492 0.1804 2.1621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2266 -1.7644 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6025 -3.3264 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2304 -3.9843 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6052 -3.3262 0.8910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 3.2280 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3017 2.0417 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1522 -2.3836 -0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1524 -2.3828 0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 -2.3218 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 8 1 0 0 0 0 2 20 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 6 8 2 0 0 0 0 6 14 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 24 1 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 2 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 97487 > 0.6 > 1 > 25 1 -0.36 10 -0.14 11 -0.15 12 -0.15 13 -0.29 14 -0.18 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 0.28 23 0.27 24 0.15 25 0.15 26 0.15 3 0.03 33 0.15 37 0.15 38 0.15 4 0.42 5 -0.15 6 0.03 8 0.08 > 1.4 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 3 4 15 16 hydrophobe 5 3 5 7 9 11 rings 6 1 4 6 8 13 14 rings 6 5 6 7 8 10 12 rings 6 9 11 17 19 20 21 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00017CCF00000001 > 70.4359 > 45.877 > 10616163 171 18267869561031665390 10967382 1 18410855451548796197 11405975 8 18412262878441488258 11578080 2 17129851975024970106 12011746 2 18334007272896315357 12236239 1 17917709106709414333 12403259 415 18335133181145835165 12403260 363 18342174457836306613 12555020 224 18410566284576094991 12592029 89 18335987475773364850 12715332 25 18272651251006130519 12788726 201 17703242740550882728 13140716 1 18267029538521860403 13533116 47 17846216627615492146 13583140 156 17559387170726449928 13675066 3 18041000686525753248 138480 1 17689997834520052835 13862211 1 18411695452863294270 14341114 176 18408890646056299736 14420673 8 18336831875561823362 14790565 3 18339651057566380865 14866123 147 17335632904020981074 15042514 8 18264212577152954179 15099037 51 18410855447364774222 15183329 4 18411138017959091510 15196674 1 18338516442663706246 15256400 18 18411700954858812224 15295992 7 17703788175521519649 15442244 35 18410292536540747152 17349148 13 18131633365826888640 17492 89 18192995039826242586 17804303 29 18411703209516111100 1813 80 17022901255432005556 19141452 34 18411982494107129558 19591789 44 18336827472591856790 200 152 17847058895944494693 21033648 144 18268418199890507540 21033648 29 18261938709523268261 21033650 10 16771860747060648328 21065198 57 18339642351593149624 21267235 1 18409738343524508538 21279426 13 18195247707143538134 21478907 32 17980196714833106423 21521239 73 18129645487791073871 21682296 61 18197785405708537782 21781051 124 17969810590668619571 21859007 373 17897417559331712716 221490 88 18264495164499229546 23402539 116 18201715137654508021 23559900 14 18342454894063713688 3004659 81 18260552183133110630 335352 9 18410856546797157598 350125 39 18337956688488206785 3545911 37 18411983594035566592 404807 14 15762494560305424638 4073 2 18187649176158893242 4214541 1 18410856568414541860 474 4 17314233452554240220 495365 180 17417801898940205328 5104073 3 18339641264924207066 532947 4 18198347247281120974 542803 24 17275107236252161961 559249 180 18262795151850418098 59755656 215 18336264531276064063 6138700 20 18265897952374242870 633830 44 17023463165776376912 69090 78 18412823607664637205 7226269 152 17917713461405488936 9709674 26 18341617061438973694 > 436.03 11.85 2.5 0.75 4.06 1.07 0 0.27 0 0.45 0 -0.79 -0.02 0 > 978.449 > 234.6 > 2 5 10 $$$$