6469944 -OEChem-04242421123D 41 42 0 0 0 0 0 0 0999 V2000 -0.9216 -1.3355 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6654 1.2794 0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1132 0.6814 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1944 0.7196 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5624 -0.8048 -0.0013 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4880 1.1881 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4456 0.2612 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0936 -0.6174 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8119 0.7488 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7272 -1.1049 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0511 -1.5442 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2159 2.6575 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5555 0.3330 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9392 -0.1087 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5089 -1.0875 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2202 -0.4238 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 1.3098 0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8774 -1.0143 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8793 0.9287 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -1.3953 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6557 0.0530 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9489 -0.7240 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6285 1.4670 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9846 -1.8890 0.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2588 -2.6111 0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9579 1.6849 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6550 2.9457 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6526 2.9446 -0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1424 3.2423 -0.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1519 -0.3997 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6007 -2.0699 -0.4768 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8811 -1.1599 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0264 1.7226 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2810 2.3657 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1654 -1.8256 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 1.7462 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4721 -2.4527 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7432 -1.8061 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0109 -1.3439 0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7962 -0.0326 -0.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9995 -1.3606 -0.8918 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 21 2 0 0 0 0 3 7 1 0 0 0 0 3 14 1 0 0 0 0 3 26 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 33 1 0 0 0 0 5 16 1 0 0 0 0 5 21 1 0 0 0 0 5 38 1 0 0 0 0 6 7 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 15 1 0 0 0 0 9 23 1 0 0 0 0 10 11 2 0 0 0 0 10 24 1 0 0 0 0 11 25 1 0 0 0 0 12 27 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 34 1 0 0 0 0 18 20 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 22 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 M END > 6469944 > 0.8 > 1 11 9 5 12 4 8 6 7 2 10 3 > 32 1 -0.57 10 -0.15 11 -0.15 12 0.14 13 0.12 14 0.69 15 0.14 16 0.12 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.57 22 0.06 23 0.15 24 0.15 25 0.15 26 0.37 3 -0.55 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 4 -0.55 5 -0.55 6 -0.14 7 0.12 8 -0.14 9 -0.15 > 6 > 7 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 6 13 16 17 18 19 20 rings 6 6 7 8 9 10 11 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0062B93800000001 > 73.6585 > 35.571 > 10 15 18339633543042695408 10299344 5 18333170561738054638 10595046 47 18408604747083744281 10968037 39 18408603669716950367 11315181 36 18333170575023980569 11524674 6 16487256599597577415 11719270 70 18343862195996574678 12091667 2 18259706688027920313 12107183 9 17687742736503027841 12166972 35 18410576214456619760 12236239 1 18410856547240171440 12516196 113 18201718457590348840 12616971 3 14189567563819186601 13073987 5 18336827490004010115 13288520 33 18410574003312463229 13533116 47 14045470999259388910 13885169 127 18410573955118588428 14123256 10 18334294279733127479 14170010 4 18409728500156090632 14251732 16 18410011056989559360 14251764 18 18408041818473180107 14251764 46 17821447967192925738 14933364 13 18413671305291549792 15183329 4 18334574629153899010 15419008 47 17632289069066895392 15716309 27 18272651263759131198 17844677 252 18411987966096184529 18681886 176 18341044194184221168 19489759 90 18187083949492977041 20281389 69 18410009944857001240 21150785 3 16443346493997058311 21236236 1 18411138009590839249 21267235 1 18411141346057384457 21315763 28 18410011031462290184 21709351 56 18335696156710395804 22224240 67 16805322215252609842 23402539 116 18411415107283582612 23522609 53 17897754014401096436 23536379 177 18409729547679354328 23559900 14 18339356491286349825 3004659 81 18333447655610948096 335352 9 18408606981352955270 34797466 226 17489314113815294364 3545911 37 18342457045103577715 4073 2 18040721419705974434 4214541 1 18410856534561348577 4325135 7 18410292523460731679 4463277 17 18411136935722154876 5104073 3 18411978022956231585 54446538 1 18408041823005868669 59755656 520 17603581958531802523 67856867 119 18262804085129589165 8209 1 18407759244264533486 > 426.07 21.82 1.77 0.6 12.08 0.63 0 -2.83 -0.02 -1.74 0 -0.04 0 0 > 902.598 > 236.9 > 2 5 10 $$$$