85206973 -OEChem-03252308543D 45 48 0 1 0 0 0 0 0999 V2000 1.0999 -0.6854 -1.4220 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9693 2.3481 1.0699 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0652 1.7649 -1.9126 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6899 1.8579 1.7225 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9627 -3.5164 1.2183 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2169 1.3928 -0.8293 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9279 0.7597 -1.3921 C 0 0 2 0 0 0 0 0 0 0 0 0 2.8083 0.2079 -0.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9291 2.6072 0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3025 1.0919 -0.5820 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1358 -0.9348 -0.5590 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2133 1.8465 0.5937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5581 0.6175 -0.9888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8798 0.1201 0.7201 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5003 -2.1953 -0.1260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6960 0.8753 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3491 2.0863 1.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5902 1.6046 0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2600 -1.1434 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5754 -2.2943 0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0206 0.3704 -0.6922 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4988 -0.8312 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2485 -2.1316 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7595 -3.2829 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4039 -2.5357 -1.3396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7580 1.0877 -2.4262 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8474 2.9541 0.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5822 3.4558 -0.5620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6348 0.0457 -1.9104 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4215 1.0045 1.0378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6197 2.4691 -2.4139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9642 -3.0781 -0.4574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2600 2.6577 2.2920 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0991 -1.2242 1.8667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7704 1.1670 -0.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0085 0.1700 -1.7696 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1209 -0.5960 0.9476 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4234 2.3747 2.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7188 -3.4014 1.8193 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3584 -2.9380 1.5078 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9243 -3.8694 1.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 -3.9372 0.0481 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9183 -3.3148 -1.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1823 -1.7352 -2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4511 -2.9474 -0.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 6 1 0 0 0 0 3 31 1 0 0 0 0 4 18 1 0 0 0 0 4 38 1 0 0 0 0 5 20 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 29 1 0 0 0 0 14 19 2 0 0 0 0 14 30 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 16 21 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 19 20 1 0 0 0 0 19 34 1 0 0 0 0 21 22 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 85206973 > 0.6 > 1 35 19 47 6 22 24 27 28 38 8 46 18 21 10 48 5 43 29 20 13 33 3 44 37 25 4 40 9 16 15 7 49 2 42 41 17 12 14 26 39 32 11 23 36 45 30 34 31 > 34 1 -0.36 10 -0.14 11 0.08 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 0.08 19 -0.15 2 -0.36 20 0.08 21 0.28 22 -0.29 23 -0.28 24 0.14 25 0.14 29 0.15 3 -0.68 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 37 0.15 38 0.45 39 0.45 4 -0.53 5 -0.53 6 0.42 7 0.42 8 -0.14 9 0.28 > 2.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 donor 1 5 donor 3 23 24 25 hydrophobe 5 1 6 7 8 11 rings 6 10 12 13 16 17 18 rings 6 2 6 7 9 10 12 rings 6 8 11 14 15 19 20 rings > 25 > 0 > 2 > 0 > 0 > 0 > 1 > 8 > 051427BD00000001 > 74.6748 > 56.214 > 10042902 136 18266747874830833030 10759866 29 18262805193009014510 10764073 3 11568351454791802148 10928967 22 18196943386118619991 11315621 136 18335714866062846678 114674 6 16828115374590908271 11578080 2 18189878890360147572 11796584 16 18041264496666082739 12160290 23 17344926113517130833 12422481 6 18126033519501515307 12553582 1 18196384614671758645 12596599 1 18268718207682475779 12633257 1 18269846328451114847 12788726 201 18129116652778474435 12824470 246 18409732880674254593 12892183 10 18059277783000523024 13103583 49 18127129667520720394 13140716 1 18342177704736357559 13544653 18 18042968666864569552 13583140 156 18271507767450911333 14178342 30 18059300842316061393 14251757 17 17531806999581097851 14787075 74 17624699350758905653 14848178 5 18334283275916301491 15163728 17 12462428401171818282 15210252 30 13272043956930748472 15375462 189 18199187467801519975 17492 89 18408886239309720811 1813 80 17827937130739112862 19319366 153 17761491791282685663 20626108 58 18114169861054905136 20681677 274 18412538838553739457 20775530 9 18407758149027319727 21033648 29 15554448453294150001 21054139 6 18263935508632984244 21069387 34 17894353267447518985 21315759 227 18041555970348504803 21421861 104 18270413809573882683 23559900 14 18410847742087859105 2838139 119 9582931602857758690 312425 83 17385717015569875981 339767 52 18339063939636422787 345986 75 17987529267979389323 3680242 22 18340495487017924395 3797600 57 17987808556047424140 392239 28 17843942961775046418 404807 78 16885272317860377835 439807 62 18115305726246652523 463206 1 18042122051132339395 5104073 3 18202565068352886449 633830 44 15936410039936043637 6433294 58 18192430990097410539 6823239 73 17630913575672117846 7097593 13 18268433438375827503 88748 71 18333732407864249851 > 485.14 9.53 3.76 1.48 5.05 2.22 -0.09 7.63 1.81 0.24 1.16 -0.18 -0.31 -1.89 > 1076.366 > 259.1 > 2 5 10 $$$$