11142718 -OEChem-10101914543D 43 47 0 0 0 0 0 0 0999 V2000 -1.7010 2.3834 -0.5196 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1779 -1.3652 2.1590 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5603 0.6305 1.0550 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7740 -0.8958 0.9518 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4008 1.0095 1.7892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7641 0.4007 1.0336 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7695 1.3453 0.4755 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2972 1.1538 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9082 -0.0444 -1.6357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3221 -1.3149 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 0.6052 -0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4073 -0.5165 0.3225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7803 -1.6436 0.3155 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0926 1.3452 -0.0190 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3265 -0.5087 1.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1642 2.4501 1.2408 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2175 2.0844 -1.3159 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2821 -2.1536 -1.5292 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 -2.8237 0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1414 0.8820 -1.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4321 -1.4217 0.1376 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 3.3656 0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6058 3.1847 -0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6976 -3.3164 -0.8832 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1579 -3.6519 0.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1876 -0.0216 -1.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3317 -1.1625 -0.9004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3583 2.0994 1.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4317 0.5921 2.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8242 -0.0459 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3645 0.0121 -2.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7877 2.6061 2.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6436 1.9560 -2.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7159 -1.9028 -2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 1.7591 -2.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5432 -2.2985 0.7646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 -3.1073 1.9080 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3898 4.2187 1.3234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3210 3.8977 -0.9507 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4409 -3.9591 -1.3454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4758 -4.5596 0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9016 0.1560 -2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1547 -1.8486 -1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 15 2 0 0 0 0 3 5 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 6 2 0 0 0 0 4 13 1 0 0 0 0 5 6 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 17 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 13 1 0 0 0 0 10 18 2 0 0 0 0 11 12 1 0 0 0 0 11 14 1 0 0 0 0 11 20 2 0 0 0 0 12 15 1 0 0 0 0 12 21 2 0 0 0 0 13 19 2 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 23 1 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 34 1 0 0 0 0 19 25 1 0 0 0 0 19 37 1 0 0 0 0 20 26 1 0 0 0 0 20 35 1 0 0 0 0 21 27 1 0 0 0 0 21 36 1 0 0 0 0 22 23 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 25 2 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 11142718 > 0.6 > 1 17 6 14 21 20 16 5 11 8 4 15 9 18 19 3 10 7 12 2 13 > 39 1 -0.57 10 -0.14 11 0.09 12 0.09 13 0.18 14 0.54 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.42 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 5 0.36 6 0.3 7 0.09 8 -0.14 9 0.29 > 2.4 > 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 5 3 11 12 14 15 rings 6 10 13 18 19 24 25 rings 6 11 12 20 21 26 27 rings 6 7 8 16 17 22 23 rings 7 4 6 7 8 9 10 13 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00AA063E00000001 > 87.3166 > 40.712 > 10074138 170 17190066837248641320 10764073 3 14784830983107597080 10930396 42 18046315619616444234 11640471 11 13912609410903197457 11720765 8 18120356684256610252 11991303 11 17834118928919531988 12156800 1 13338068221587737162 12363563 72 17846211090954527411 12553582 1 17977966582917926466 12788726 201 17254562595752901242 13004483 165 17470733200244530090 13009979 54 17130723673213780086 13257819 37 17903369439358622108 13383661 66 16836013123104635247 133893 2 18341911670541545056 13911987 19 17979086198934706408 17809404 112 14548161075264457189 20197701 30 18195521713515168048 20567600 347 18267580393857854144 20600515 1 17762024689650721376 20626108 58 18057879148006346426 20715895 44 16372940319949797253 20739085 24 10375863049096799446 20775438 99 18192691536194697879 21304303 282 17192315312714998852 21344244 246 18343305886183418862 21452121 199 18201154339437218312 22182313 1 17895489123473539803 23557571 272 17459199636796302803 23559900 14 18336814300243749155 238 59 18339651130363799956 24941158 1 18118936209838882108 25222932 49 17629187488941718159 312423 11 18202289074170877385 404807 78 17543333308903752815 4280585 95 18120083984341697234 44802255 64 17610924648476448636 46194498 28 18335411357919549935 469060 322 17542515276399636515 513532 50 17676475146993698015 6669772 16 17772739710179740648 70251023 43 18340209583681940083 7471813 234 18199190594558758070 9709674 26 18335700529361408755 > 533.95 9.47 4.1 1.76 11.73 0.76 0.07 2.02 -4.24 -7.33 0.09 0.36 0.05 0.64 > 1211.969 > 278 > 2 5 10 $$$$