58708464 -OEChem-05042406243D 35 38 0 0 0 0 0 0 0999 V2000 3.1944 1.6291 -0.3622 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6728 0.6752 0.2563 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6715 -0.8196 0.2568 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5812 -2.8865 -0.1541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 -0.1580 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0411 1.1731 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7117 0.6313 0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2093 -0.4121 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1261 0.3533 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 2.2109 0.3241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2673 1.9403 0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5303 -1.1958 -0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4208 1.4271 0.2894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3419 0.3838 0.1914 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5259 0.5413 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0477 -0.7278 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8975 -0.9252 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8949 0.7931 -0.4161 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9746 -1.7805 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7910 -0.2663 -0.2518 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3390 -1.5371 0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8271 -2.0082 -0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3329 0.9586 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1365 -1.4368 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4255 3.2407 0.4562 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9297 2.7935 0.3702 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1888 -2.2227 -0.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7831 2.4460 0.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2550 1.7827 -0.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6325 -2.7773 0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8550 -0.0929 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0507 -2.3488 0.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3916 1.1323 -0.7636 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2494 0.1157 -1.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9159 1.8615 -1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 14 1 0 0 0 0 2 23 1 0 0 0 0 3 9 2 0 0 0 0 3 16 1 0 0 0 0 4 22 3 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 12 2 0 0 0 0 6 10 1 0 0 0 0 6 13 2 0 0 0 0 7 8 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 24 1 0 0 0 0 10 11 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 17 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 15 18 2 0 0 0 0 16 19 2 0 0 0 0 17 22 1 0 0 0 0 18 20 1 0 0 0 0 18 29 1 0 0 0 0 19 21 1 0 0 0 0 19 30 1 0 0 0 0 20 21 2 0 0 0 0 20 31 1 0 0 0 0 21 32 1 0 0 0 0 23 33 1 0 0 0 0 23 34 1 0 0 0 0 23 35 1 0 0 0 0 M END > 58708464 > 0.6 > 1 2 > 30 1 -0.08 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.08 15 0.04 16 0.23 17 0.07 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.48 23 0.28 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 4 -0.56 7 0.05 8 -0.15 9 0.33 > 2 > 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 5 1 3 9 15 16 rings 6 15 16 18 19 20 21 rings 6 5 6 12 13 14 17 rings 6 5 6 7 8 10 11 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 037FD1F000000001 > 72.3636 > 35.621 > 10411042 1 18268147751128430299 10595046 47 18408608067700144908 10622 236 16767306798355120127 10835480 77 18337666516071132284 10968037 39 18408888438137011516 11045515 52 18114180817633386164 11315181 36 18343868826634386369 11524674 6 16630525141870701855 11963148 33 18342453747150204054 12107183 9 17545039304325014784 12166972 35 17968099754554068164 12236239 1 18334015003837454460 12516196 113 18272369784835671424 12916748 109 8574713520293204496 13167823 11 18410292506375749322 13288520 33 18412827993079538409 13533116 47 18335981970416471490 13862211 1 18341895237801757559 14251752 14 18113894923113533525 14251764 18 18343306963956283897 14461889 52 18339918338202978482 15183329 4 18335136470905485323 15196674 1 18411138073550884745 15927050 60 17552916643761110004 17492 89 18123467452472283251 17857418 61 18409730647285921002 18006028 8 18060134323532678537 18681886 176 18411417350121570480 200 152 18411982459974101600 20028762 73 18411135802147051922 21130935 74 18272652334008192106 21236236 1 18270681953030856313 21267235 1 18410863186858924811 22950370 63 18411703200815374344 23035841 295 18410576162779089161 23402539 116 18411979169728290767 23522609 53 18123504723355063496 23559900 14 18340198687028377777 23576562 1 17895185663240015813 29717793 49 18413110537687729020 3004659 81 18260264157587312560 335352 9 18411979153450748541 34797466 226 17489592264819744060 350125 39 18411138026507061760 3545911 37 18409450267563001916 397830 11 16056016087131238738 4015057 19 17968947520731528641 4073 2 17968103061821148426 4214541 1 18410576154337139768 4325135 7 18335424552486208084 439807 62 18335424629600888587 4463277 17 18409449180603953672 465052 167 18202288026415291142 5104073 3 18202286934976646777 559249 180 18410854369824062895 59682541 35 18201428230340305330 59755656 215 18339080384929088326 59755656 520 16370728132160144235 67856867 119 18336550520706904132 7495541 125 18060698407942768904 999808 66 17895769490792170299 > 461.35 17.34 2.28 0.7 6.09 0.6 0.05 6.27 2.21 -1.72 -0.06 -0.16 -0.09 -0.4 > 1026.203 > 247.2 > 2 5 10 $$$$