59103721 -OEChem-04252402233D 58 61 0 1 0 0 0 0 0999 V2000 -2.7535 1.0604 1.8061 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7453 2.7314 2.3526 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1851 2.4596 -2.1224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 -1.3499 2.2999 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6792 -0.6189 2.3935 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6218 -1.4910 -2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8087 -2.5483 1.2062 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5829 -3.7197 -0.2006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9476 0.8829 -0.8177 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -3.3887 0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9463 2.0262 -0.0894 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5461 1.3709 -0.2698 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5145 0.7427 1.1443 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0063 1.4355 1.3273 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1535 1.3595 -0.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 1.3864 1.9973 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3382 1.9857 -0.7784 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5543 0.6675 -1.1986 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7300 0.0934 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4618 -0.7825 1.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8867 0.5704 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5828 -0.3254 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3212 -0.8305 -1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3533 2.9159 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7775 -1.5114 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7368 0.1330 -1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -1.6301 0.2392 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2354 2.3137 -0.7115 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8474 0.2528 -1.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6258 -2.9777 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2469 -1.1660 -1.8273 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9231 -2.0477 -0.8016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6520 3.0830 -0.0044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7992 2.4330 -0.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6322 2.1082 1.9310 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 1.8899 -1.8992 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1385 0.3335 -1.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3135 0.8681 2.9613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3839 1.0381 -2.2203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9644 3.9390 -0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 2.9743 -0.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6170 2.5880 0.9158 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7065 0.7146 2.7141 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0685 3.0687 2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8445 3.3697 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 0.8023 -2.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1333 -2.3174 2.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7811 2.7746 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9311 2.8678 -1.6072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3119 2.4767 -0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6185 0.5299 -2.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8583 -0.8371 -1.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8855 0.5499 -1.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8977 -1.4873 -2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3208 -3.0589 -0.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1079 -2.2209 1.7902 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4310 -2.7390 0.3540 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1008 -4.3755 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 16 1 0 0 0 0 2 44 1 0 0 0 0 3 17 1 0 0 0 0 3 45 1 0 0 0 0 4 20 1 0 0 0 0 4 47 1 0 0 0 0 5 19 2 0 0 0 0 6 23 2 0 0 0 0 7 27 1 0 0 0 0 7 56 1 0 0 0 0 8 30 2 0 0 0 0 9 18 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 57 1 0 0 0 0 10 58 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 13 16 1 0 0 0 0 13 20 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 18 23 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 27 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 30 1 0 0 0 0 26 31 2 0 0 0 0 26 46 1 0 0 0 0 27 32 2 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 31 32 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 M END > 59103721 > 0.8 > 1 5 4 2 3 > 38 1 -0.68 10 -0.8 13 0.42 14 0.06 16 0.28 17 0.42 18 0.33 19 0.42 2 -0.68 20 -0.06 21 -0.14 22 0.09 23 0.49 25 0.03 26 -0.15 27 0.08 28 0.27 29 0.27 3 -0.68 30 0.62 31 -0.15 32 -0.15 4 -0.53 43 0.4 44 0.4 45 0.4 46 0.15 47 0.45 5 -0.57 54 0.15 55 0.15 56 0.45 57 0.37 58 0.37 6 -0.57 7 -0.53 8 -0.57 9 -0.81 > 2.8 > 17 1 1 acceptor 1 1 donor 1 10 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 acceptor 1 9 cation 6 11 12 13 14 15 16 rings 6 11 14 17 19 21 22 rings 6 12 13 18 20 23 25 rings 6 21 22 26 27 31 32 rings > 32 > 5 > 2 > 0 > 0 > 0 > 1 > 108 > 0385D9E900000001 > 111.8737 > 86.45 > 10165383 225 13552043105389452538 10863032 1 18113057138413662153 11578080 2 18200031896721242465 11640471 11 10809630371725872756 12156800 1 12703603235629597934 12363563 72 16845572006660129796 12422481 6 16893105848723753001 12553582 1 18265911163640209326 12592029 89 18265052423668573253 12788726 201 17846224310505272680 13761468 95 14500091891181064661 14341114 328 9582937108382846341 15219462 58 17489026075463761912 15420108 30 16475450824779351673 16752209 62 18126844893745667889 16945 1 18408598141318710585 17349148 13 17846501392057220933 17492 54 17968946262411261798 17980427 23 16517361331040420644 18981168 100 13551736435949954187 20600515 1 18122593181428945738 20775438 99 17982981700281400887 21731516 1 17202779218430722144 22393880 68 18336271257790779916 23227448 37 13985819237271244061 23419403 2 15870862439323518585 23559900 14 17632285757841937004 238 59 18040712528653835006 2818148 4 17912394161600064538 35225 105 16054108314039467626 394222 165 15335702981322328896 4280585 95 18337668625701434422 57527295 17 17630875200703869253 57527585 21 16519087593911608351 6442390 28 13912619203576858465 > 601.63 7.39 3.64 2.26 0.64 1.68 0.52 0.24 -4.53 -0.04 0.17 0.14 -0.4 -0.36 > 1324.702 > 316.6 > 2 5 10 $$$$