49792762 -OEChem-05052414003D 49 52 0 0 0 0 0 0 0999 V2000 -0.0347 -0.3934 -0.3983 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6071 -1.3419 -0.0476 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0230 2.4403 -0.5790 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.6930 -1.9138 -0.0588 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6272 0.2536 0.1746 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2706 -0.1067 -0.3696 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 -0.0534 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5141 1.1857 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5676 -0.3879 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1581 0.9233 -0.1043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 1.8838 0.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1709 -0.8007 1.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1924 -0.9760 -0.4217 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9112 2.4983 0.3709 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3219 -0.2958 -1.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4270 3.1821 0.3254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9254 3.4864 0.4995 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5284 -1.1211 1.1048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 -0.9118 2.3600 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -0.6160 -1.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2827 -1.0288 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2463 1.5615 -0.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9152 -0.3339 0.1255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1146 -1.6574 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0161 0.3923 -0.2993 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3177 -1.2259 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3908 -2.2064 0.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4257 -1.3965 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7186 -1.0401 -0.5161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1965 -2.0339 -0.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 2.7514 0.5100 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8678 0.0248 -2.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1560 3.9817 0.4397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2193 4.5051 0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 -1.4443 2.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9685 0.0569 2.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5928 -1.6504 2.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0281 -1.2351 3.1940 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2055 -0.5222 -2.1970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9029 -0.3717 0.5204 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2843 -2.2703 0.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9800 1.4248 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3556 -1.5135 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3355 -0.1910 -1.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9315 -1.9200 -2.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5631 -3.2368 0.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8300 -0.1807 0.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5263 -0.7123 -1.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6610 -1.5957 -0.5107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 13 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 22 2 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 5 40 1 0 0 0 0 6 25 1 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 12 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 11 22 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 17 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 1 0 0 0 0 27 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 M END > 49792762 > 0.8 > 2 30 9 19 16 29 35 3 24 7 20 32 22 21 28 12 34 10 15 25 6 13 23 4 26 11 14 31 5 33 18 1 17 36 8 27 > 39 1 -0.28 10 0.14 11 0.09 12 -0.14 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.14 2 -0.36 20 -0.15 21 0.08 22 0.54 23 0.12 24 -0.15 25 0.16 26 0.28 27 -0.15 28 0.39 29 0.28 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 46 0.15 5 -0.55 6 -0.62 7 -0.05 9 0.05 > 6 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 5 1 7 8 10 13 rings 6 6 23 24 25 27 28 rings 6 8 10 11 14 16 17 rings 6 9 12 15 18 20 21 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02F7C6FA00000002 > 99.1499 > 40.7 > 10076449 9 17632865209813719862 10411042 1 18412827988310460568 10622 236 17315895699096806242 11297750 10 18336536188470115757 11456790 92 18130802187731043467 117089 54 18125726691032922374 12035758 1 17202749446472073354 12166972 35 18040158418350102244 12236239 1 17968381127200136222 12516196 113 18412542115281275618 12592606 108 18411697730045605487 12788726 201 18260829246423891978 13248334 5 18123188171533654520 13631057 29 18335422327292319424 13673619 4 18333731334343842085 13685833 64 18411981382032041401 13690498 29 18187361017706856237 13862211 1 18411421704332061654 14068700 675 18343867727597629337 14117953 113 18343863325630742935 14931854 50 17821726109106625827 14955137 171 18131631201279611064 15183329 4 16153422844421962547 15301273 46 17775284936977358379 15927050 60 17765433536658643476 16991971 28 18412832391046876654 17138139 8 17822006540717319130 17492 89 18122343472363373254 18222031 100 18343304777184959952 18335252 98 18273215284314748798 18681886 176 18335420167213835200 19841028 212 18123743430239670815 20028762 73 18130788992589975727 21033648 29 17130972196816105785 21267235 1 18413390933957754572 21756936 100 8718538394502915017 23522609 53 18118999981625198933 23559900 14 18263077885521818569 249999 5 18126842935452175424 255183 451 18410856589757984228 2747138 104 18272930514633872872 3004659 81 18113615711863863713 329604 57 18335707143532150836 335352 9 18408600332717486653 3383291 50 18342174497261626371 3411729 13 18195803205477076024 4098825 35 16370995270905480463 439807 62 18113054939638378467 4461854 278 17917436457717359959 465052 167 18342460365208223820 484989 97 18041856128305891458 5104073 3 18343585174916664489 58260988 521 17203612545824842582 59682541 52 14273724128053584880 6138700 20 18408322199225455371 636775 8 18341905061204366822 6677587 24 12631687457032467168 6700243 42 18123496906809524012 86090 222 17274561857226571926 8863177 126 18044102469664646931 9663363 56 18412820291818191310 9962374 69 18129656534494347191 > 563.37 21.76 2.89 1.14 12.4 2.9 -0.36 -19.91 4.5 1.45 -0.41 -1.94 -0.37 0.48 > 1248.781 > 303.7 > 2 5 10 $$$$