44202190 -OEChem-04192408463D 54 57 0 0 0 0 0 0 0999 V2000 -6.8059 -1.3192 -1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6928 0.5768 -0.1322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2002 -3.2114 0.0109 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0517 0.7457 0.1508 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.5172 -0.3137 -0.4844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0759 -0.7744 0.8714 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1758 1.0004 -0.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0288 0.3187 1.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1286 2.0890 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7078 1.5994 1.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0513 -0.1681 -0.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8572 -0.0500 -0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 0.0908 -0.3092 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6274 -1.0421 -0.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2397 -0.8946 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8590 1.3613 -0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3372 0.3735 -0.1873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4726 1.5043 -0.2946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5225 -0.5284 -0.0196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6377 -2.0698 -0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9608 -0.1970 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0881 -1.7979 0.0266 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6781 0.4290 0.1084 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7301 -0.5750 1.1252 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5503 0.4939 -1.0340 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0887 -0.2621 1.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9089 0.8070 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8596 0.3575 1.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6754 1.4567 -0.9476 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5364 -1.6617 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1175 -1.0995 0.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2250 0.8092 -1.1976 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7071 1.3699 -1.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9878 0.5336 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5217 -0.0395 2.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6910 2.9647 -0.2052 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0941 2.4195 0.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7833 1.4183 1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5982 2.3798 2.2238 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7714 -1.4243 -1.5069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0794 -2.0307 -0.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4790 2.2509 -0.4386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0325 2.4971 -0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7575 -2.6476 0.1027 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2872 -1.1098 1.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9648 0.7936 -1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6435 -0.5771 2.0453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3203 1.3452 -1.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9016 0.6764 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8788 -0.7316 1.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4927 0.8216 2.2121 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7429 1.6250 -0.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2239 2.4453 -1.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6040 0.8858 -1.8802 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 40 1 0 0 0 0 2 17 1 0 0 0 0 2 19 1 0 0 0 0 3 20 2 0 0 0 0 4 23 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 3 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 20 1 0 0 0 0 16 18 2 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 44 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 24 26 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 44202190 > 0.8 > 1 6 4 7 3 5 2 > 33 1 -0.68 11 -0.2 12 -0.07 13 0.07 14 -0.15 15 0.09 16 -0.15 17 0.08 18 -0.15 19 0.05 2 -0.16 20 0.47 21 0.03 22 -0.14 23 0.1 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.37 29 0.37 3 -0.57 4 -0.84 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 0.48 > 3.2 > 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 6 13 14 15 16 17 18 rings 6 2 15 17 19 20 22 rings 6 21 23 24 25 26 27 rings 6 5 6 7 8 9 10 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 02A278CE00000001 > 83.1707 > 45.7 > 10 15 18040999539795865547 10050765 1 18048875195535618461 106641 1 16805605893325847448 10906281 52 18335433352499982207 11135926 11 18334287661273369071 11181472 205 16056333730085019426 11315181 36 18272930519545855709 11456790 92 18259698991768955344 11638347 137 16008743590360545760 12089408 11 18410571804099310188 12166972 35 11314320438339540615 12522641 33 17989489606716733606 12539765 74 18059864973712446718 12838862 33 18337936957423987572 14251764 18 18333448746659118212 14294032 229 18341041960896166445 14428016 248 18409173229382875980 14849402 71 18338802324763081865 14856354 85 18412262874663745839 14937079 2 18336546135725071748 15131766 46 14331406827962063592 15183329 4 18413387627613846885 1577012 14 18131348584005155871 15849732 13 17676485064611313366 1754908 1 15719391750354835552 19841028 212 15936958640762192096 21521721 280 18410014368182562992 22224240 67 18411696595430083610 22311459 1 18409728473705447716 24771293 8 18413108351164604197 249057 3 15267054883080298044 3178227 256 18260555532147266033 335352 9 18337388339955567012 350125 39 18409727357003914421 3633792 109 14405193867706428606 397830 11 14996862025020377581 4073 2 18261116245251342979 4093350 32 17560806481029369598 4098825 35 15123521272077902618 4169191 19 18410291389948217445 4340502 62 16515404053691261082 5104073 3 18118119169905026587 5758199 1 18342458136273476739 59682541 35 18334015020579526105 6009941 240 15267340751476120501 6081469 158 14261359046732834424 > 574.22 28.6 1.88 1.22 7.1 0.76 -0.35 -12.06 -5.43 -1.01 0.13 -0.79 -0.15 -1.43 > 1247.344 > 311.1 > 2 5 10 $$$$