3245662 -OEChem-04262415393D 46 49 0 0 0 0 0 0 0999 V2000 -0.4422 1.4847 0.3601 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2547 -2.1184 -0.0512 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7340 0.0683 -0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3654 -0.1237 0.3542 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9109 1.1322 0.3966 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7046 -0.6685 0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2644 -0.6793 -1.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6301 0.0937 1.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6047 0.7227 -1.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9698 1.4945 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5354 1.4569 -0.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3476 -0.7285 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1947 -0.8840 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8984 -2.0767 -0.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9378 -0.1940 0.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -2.1795 0.2381 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1645 0.3637 0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2150 -0.9151 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6043 0.3650 0.0694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6084 -1.0024 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3780 1.5225 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3778 0.1592 -0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7657 1.4145 -0.1090 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4622 1.2922 -0.2802 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6374 -1.7070 0.6724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5532 -1.1501 -1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1757 -1.2906 -1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5622 -0.4728 1.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1731 0.1696 2.2737 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6829 1.3024 -1.7377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0771 0.6518 -2.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7009 1.9584 1.4427 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0772 2.1307 0.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5127 0.9589 -0.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7031 2.4791 -1.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2610 0.8801 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8589 -2.2560 -1.3187 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3068 -2.8605 0.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3815 -2.4125 1.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8482 -3.0224 -0.2794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0968 -1.9736 -0.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9183 2.5070 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 2.3506 -0.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2176 1.8486 -1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3332 1.8971 0.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5242 1.0327 -0.3409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 17 1 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 36 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 7 9 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 12 17 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 19 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 22 2 0 0 0 0 20 41 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 3245662 > 0.8 > 1 11 4 10 13 5 3 14 12 2 15 6 8 9 18 7 17 16 > 23 1 -0.02 12 -0.18 13 0.72 14 0.18 15 0.2 16 0.14 17 0.09 18 -0.14 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.36 36 0.37 4 -0.73 41 0.15 42 0.15 43 0.15 5 -0.41 6 0.3 > 5.6 > 8 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 5 12 15 17 rings 6 12 14 16 17 18 19 rings 6 18 19 20 21 22 23 rings 6 6 7 8 9 10 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0031865E00000001 > 51.8074 > 40.71 > 10 15 18113620096746015393 10411042 1 17833831956327283243 10554248 39 18116977923637553903 10906281 52 18341629091805757059 10968037 39 18411418415136160253 12011746 2 18131353003146480855 12236239 1 17822009817508261754 12390115 104 18058459716169051385 125118 31 17894629214901969245 12516196 113 17989486333418676009 12616971 3 17240194461501145890 12838862 33 18337933629436366597 13533116 47 17988646242743710766 14251764 18 18334012809462697931 14528608 73 18413389847948077172 14790565 3 18339927004428869608 15048467 5 18113901567359141358 15131766 46 16589447486573112740 15183329 4 18411423912056489304 17844677 252 16559038177472381280 18222031 100 12391514196232373794 18608769 82 18336550516818053923 20281389 69 18040431066583287701 21150785 3 15554445223737439920 21267235 1 18340769343255427567 21792934 111 18339910520771714272 22061861 79 16773805783746745356 221357 26 17131835361400940440 2215653 11 17632860836830124220 22224240 67 14923945652714511929 23198884 109 16128658548688404355 23559900 14 18272080656264331697 300161 21 18260827098597488290 3004659 81 18336266748370887938 335352 9 18412259554806766141 3472631 163 18336553815326225900 34797466 226 17775290482350246052 34934 24 18411412916877051082 350125 39 18409446986340109917 3545911 37 18412543202324706875 4073 2 18041002868501567674 4325135 7 18260267447658901028 4340502 62 16443346451036908050 4463277 17 18411418414661471545 465052 167 10087637117961432144 5104073 3 18336266725925407019 542803 24 17676206875094575546 5486654 2 18342177769155436298 5758199 1 18341898459765357337 59682541 52 16845298203017184670 59755656 215 18343018870171264871 6328613 192 18409733980017480049 > 466.34 18.58 1.93 0.92 1.22 0.46 0.12 -8.1 2.19 -0.49 0.02 1.59 -0.12 0.09 > 1010.56 > 255.1 > 2 5 10 $$$$