104796 -OEChem-04242411123D 48 51 0 1 0 0 0 0 0999 V2000 4.1739 -0.3567 1.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1149 -2.7132 -0.4335 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5144 0.4010 1.0937 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0690 0.7904 0.2143 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8144 -0.5210 -0.1115 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6655 0.8387 -0.4049 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1816 -0.3477 0.1476 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6566 -0.3617 -0.4029 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1976 -0.2141 0.4979 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0692 1.8779 -0.1694 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0375 -1.6763 0.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0302 2.1702 -0.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4471 1.2660 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6047 -1.6730 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 1.0384 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4306 2.2079 -0.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -0.7952 -1.6267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4838 -1.3935 0.4205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7178 -0.7251 -1.9039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9882 -1.2421 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4987 1.2700 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4133 0.1589 0.6038 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 0.8615 1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7574 0.7519 -1.4936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2553 -0.2036 1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9975 -0.8536 0.1102 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 2.7989 0.4001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9998 2.1328 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9780 -1.5962 1.6137 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5067 -2.6381 0.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5485 3.0049 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 2.3263 0.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0886 1.3513 -0.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9311 1.8027 0.9694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 2.1945 -1.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8987 3.1636 -0.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4908 0.0267 -2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6055 -1.6915 -1.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0401 -0.9708 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2459 -1.2833 1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2162 -2.4203 0.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0489 -0.1050 -2.5087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -1.7688 -2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7275 -0.5880 -2.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4945 -1.9368 0.9365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3122 -1.4672 -0.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8913 2.2752 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1655 -1.3088 2.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 48 1 0 0 0 0 2 14 2 0 0 0 0 3 22 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 23 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 12 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 14 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 13 1 0 0 0 0 9 26 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 14 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 16 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 35 1 0 0 0 0 16 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 21 47 1 0 0 0 0 M END > 104796 > 0.6 > 1 > 15 1 -0.68 11 0.06 14 0.45 15 -0.28 16 0.14 2 -0.57 20 0.06 21 -0.14 22 0.49 3 -0.57 47 0.15 48 0.4 7 0.06 8 0.14 9 0.28 > 1.6 > 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 5 4 5 9 10 13 rings 6 4 5 6 7 11 14 rings 6 6 7 8 12 15 16 rings 6 8 15 18 20 21 22 rings > 22 > 5 > 1 > 0 > 0 > 0 > 1 > 15 > 0001995C00000001 > 68.8536 > 40.694 > 10493431 412 18341896341518460945 10967382 1 18410012134751907700 11132069 177 18410857646614668619 12011746 2 18409452462560055973 12236239 1 17917712409639361815 12251169 10 18410579487611277297 12403814 3 18409161108937245581 12553582 1 18408040697666278525 12592029 89 18409170982544891515 12633257 1 18187367640483045235 13140716 1 18337109093560513025 13214271 11 18410571795203472543 13221675 6 18411699859399285965 13224815 77 18408037416152859308 13583140 156 16878762994464566500 13675066 3 18060137647794725818 14178342 30 18122339078273933888 14223421 5 18191587454198478933 14341114 328 18333734628013636667 14787075 74 18339643459425771121 14790565 3 18265343991128210140 15196674 1 18409730681218371961 15309172 13 18409445894964489247 15536298 74 18272094880799954532 15788980 27 15936404550730143675 1601671 61 18341619225907194992 16945 1 18265895744048402749 17980427 23 18057865022476354708 1813 80 17095533885255415469 18186145 218 18271808986634309742 19591789 44 18410856576878038398 19784866 170 18410018719295488019 200 152 18270951441043279823 20028762 73 18057045929105735687 20261772 1 18412261748437795282 20510252 161 18343585109658587744 20739085 24 18334022700118707732 21267235 1 18336274474051416547 21421861 104 17969499312354231490 22182313 1 18268145344880900860 22854114 59 18411422795596633361 23184049 59 18342181072243782365 23227448 37 18341612650665621407 2334 1 18338512044759879996 23402539 116 18270954747798858462 23559900 14 18194964045912714766 2748010 2 18410568474877430148 2838139 119 15337441060878650161 296302 2 15195562424648731456 335352 9 18121499055246982268 34934 24 18409725137043314309 350125 39 18338240345592750638 465052 167 17822021929780000649 5104073 3 18336829787869393617 633830 44 18343587347346734926 6438718 38 17845648299645877862 7097593 13 17318998451932489098 9709674 26 18409735057795711070 > 435.14 8.83 2.26 1.17 2.38 0.07 0.22 0.89 -2.99 -0.1 0.21 -0.31 -0.25 -0.05 > 941.115 > 237.2 > 2 5 10 $$$$