54678160 -OEChem-04252410163D 46 48 0 0 0 0 0 0 0999 V2000 -0.5537 -2.8283 -0.3465 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0671 1.5853 1.2507 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5046 -1.8254 1.4390 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 1.7573 -1.6741 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 0.9084 0.5293 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9836 -0.0782 -0.0655 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0610 -0.9805 0.6326 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9956 -0.1153 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4616 0.1954 -0.2201 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2110 -0.8671 -1.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4854 -1.3444 -0.2189 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8554 -2.2546 -0.5238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3553 -2.5005 -0.6696 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0602 -1.5843 -0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7548 2.2248 0.8122 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8164 0.7212 0.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2569 -0.6273 0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3871 3.2582 -0.2458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1722 -0.9200 0.6794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 4.6354 0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3990 -0.0726 -0.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0196 0.8598 -0.9346 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4093 0.8605 -0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4107 -0.9496 0.5610 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 -0.0583 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 0.3107 0.7499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5701 1.1360 -0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2909 -0.6995 -0.9401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9544 -0.7794 -2.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1265 -2.7139 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -3.4039 -0.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4110 -3.0139 -1.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1485 -2.3569 0.5288 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3321 2.5579 1.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8332 2.1922 0.9844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 3.3441 -0.3363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7522 2.9256 -1.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6792 5.3433 -0.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5874 5.0170 1.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0554 4.5998 0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4014 -2.8650 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5316 0.6213 -0.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9460 1.5706 -1.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9222 -1.6863 1.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2093 -0.0762 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9405 2.3156 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 41 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 22 1 0 0 0 0 4 46 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 6 42 1 0 0 0 0 7 21 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 11 2 0 0 0 0 9 10 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 12 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 14 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 18 36 1 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 54678160 > 0.8 > 1 38 33 24 25 34 29 39 19 31 22 23 11 28 40 16 13 37 20 32 21 30 14 35 5 26 3 9 6 36 4 18 27 7 15 2 12 8 17 10 > 27 1 -0.53 11 -0.14 13 0.14 14 0.08 15 0.3 16 0.62 17 0.03 19 0.62 2 -0.57 21 0.43 22 0.08 23 -0.15 24 0.16 25 -0.15 3 -0.57 4 -0.53 41 0.45 42 0.37 43 0.15 44 0.15 45 0.15 46 0.45 5 -0.47 6 -0.55 7 -0.62 8 -0.03 9 0.14 > 5.8 > 10 1 1 donor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 6 donor 1 7 acceptor 6 5 8 11 14 16 17 rings 6 7 21 22 23 24 25 rings 6 8 9 10 11 12 13 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 60 > 0342529000000001 > 57.1745 > 50.773 > 10411042 1 18196368346143366719 10595046 47 18408886248368289830 10670039 82 18410578370919858484 10871710 139 18336270063626678645 12107183 9 17758952628577507930 12166972 35 17750234862535877303 12236239 1 18333446551983837370 12403260 363 18333449842108069268 12788726 201 18409721842745623419 12954195 1 18201726119452996832 13583140 156 17095530595004544082 14251751 93 18340205193729348604 14294032 229 18269281162532757977 14508225 48 18270669983178243197 14790565 3 18198634246303114665 14955137 171 18120945155728689371 15183329 4 18409455761364516870 15420108 30 17974847263903012116 16087824 20 18340202996267932549 16752209 62 18342450430885850522 1813 80 13470423205049102936 18681886 176 18342174510298742570 20511986 3 18261660572046564428 21033648 29 14201399425794371300 21033650 10 18194991602839396588 21049683 271 18115869780164054317 21236236 1 18272370854440523809 21267235 1 18270962470715098039 21285901 2 17846512442960692023 21792961 116 18260540135512838679 22907989 373 18265596720579359781 23402539 116 18342735243020586119 23557571 272 17917997152927916240 23558518 356 18191024496024927523 23559900 14 18129092493439761096 25147074 1 18116141186598141746 266924 1 18261101929386574994 2748010 2 18055046995701507299 283562 15 18412825764165799811 3004659 81 18408601492089604926 335352 9 18271519884661046223 350125 39 18412263909202504009 474 4 17821732754037873146 6608658 132 18187943771607189556 7164475 11 18411702067381773678 7237137 82 18412823577595007165 7808743 9 18267866082013346665 > 476.07 12.47 3.67 1.08 13.65 4.06 -0.05 -1.47 -3.45 -5.76 -0.17 0.5 0.11 -1.85 > 1019.511 > 259.8 > 2 5 10 $$$$