71536666 -OEChem-03282415173D 31 33 0 0 0 0 0 0 0999 V2000 1.6222 1.4138 -0.5461 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2755 -1.3527 -0.3443 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1517 -2.6626 -0.2421 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4531 1.0127 0.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6860 -0.0812 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 1.2777 -0.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4734 0.4554 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 0.0338 -0.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2804 -0.3161 -0.8581 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8327 2.2561 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 2.3864 0.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8717 0.8211 0.4493 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 0.2662 1.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1322 -1.2767 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 -0.1272 -2.3389 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4224 -0.3864 0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3700 -0.6944 1.9045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1771 -1.4658 1.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6313 -1.5600 -0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2349 -0.8425 -0.7658 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4010 3.1313 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 3.3576 0.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4723 1.6706 0.7548 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9037 0.8658 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7671 -1.8864 -0.9504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 -0.3906 -2.7323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4690 0.9135 -2.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9845 -0.7551 -2.8485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4806 -0.5373 0.4857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4067 -0.8402 2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8406 -2.2135 1.4929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 5 1 0 0 0 0 2 19 1 0 0 0 0 3 19 2 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 6 8 2 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 20 1 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 11 2 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 12 16 2 0 0 0 0 12 23 1 0 0 0 0 13 17 1 0 0 0 0 13 24 1 0 0 0 0 14 18 1 0 0 0 0 14 25 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 29 1 0 0 0 0 17 18 2 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 M END > 71536666 > 0.6 > 1 8 10 14 16 11 12 7 4 5 13 9 3 15 2 17 6 > 28 1 -0.17 10 -0.15 11 -0.15 12 -0.18 13 -0.15 14 -0.15 15 0.14 16 -0.14 17 -0.15 18 -0.15 19 0.71 2 -0.23 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 0.03 5 0.08 6 0.08 7 0.08 8 -0.15 9 -0.14 > 2 > 5 1 1 acceptor 1 3 acceptor 6 2 4 5 12 16 19 rings 6 4 5 6 8 10 11 rings 6 7 9 13 14 17 18 rings > 19 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0443901A00000001 > 68.6809 > 25.4 > 10042902 136 17898840254912295706 10062212 137 18260547801606780411 10618630 7 18411419526783805044 11046707 91 18335980895840957049 11543360 7 15792017830590021495 11578080 2 17822833339207812876 12236239 1 17894919481992673852 12346177 29 18341600487244431613 12363563 72 18411698824370345663 12403814 3 13110958691790923897 12410352 35 18187076222250946666 12553582 1 18408889546486441747 12596599 1 18201731655819011043 12670546 177 13840560604526528465 12788726 201 18263940868325297761 13140716 1 18342737438102399641 13583140 156 14476948009014005359 13675066 3 17418094299765090429 14178342 30 18197213651055809240 14251764 38 14261086315555366803 14289901 80 16272204210725376225 15239191 94 18260546723063697283 15342816 4 18335422417080288494 15885798 251 18410855473435297273 16752209 62 18262228911767529005 17804303 29 18343867697258486321 1813 80 17822016388834377925 18186145 218 12685089263487563165 18222031 100 18130224973342022231 18915474 69 18113060436943413670 19049666 15 17057529119833782284 19422 9 17968104058100579696 200 152 16805324349471657888 20281475 54 18334857246734354429 20291156 8 18334574650570764929 2255824 54 17968384562488638764 22646028 28 18259701181663595042 23366157 5 18046066222890720613 23503958 8 18340200770282311986 23559900 14 18202009798059576260 23596394 208 14562527362700938970 238 59 14996279202337388160 2838139 119 14116411416637883811 3004659 81 18040433282823355158 465052 167 18188504539980402819 474 4 17460052862494888916 5104073 3 18270967946444297793 5902787 121 18412261761280830425 602551 16 18343019952529481810 633830 44 15502372309990846053 7970288 3 18409728499471042011 90316 7 18410293571443879497 960060 61 17313100882188328647 > 373.4 9.31 2.2 1.38 0.9 0.03 -0.18 5.31 0.8 2.08 0.05 -2.2 0.16 -0.78 > 824.169 > 200.7 > 2 5 10 $$$$