6874905 -OEChem-04252404223D 41 44 0 0 0 0 0 0 0999 V2000 7.6774 0.9284 -2.0191 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4484 1.5798 -0.5652 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 -0.4526 2.2834 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9257 -0.4943 -0.3926 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0368 -0.0451 0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3258 0.0431 0.5506 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8693 -1.6289 0.1469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3170 -0.4129 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1952 -1.6239 -0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 0.6585 0.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 0.7527 0.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1357 -2.8265 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7434 -2.8321 -0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2072 1.8147 -0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0452 -0.3036 1.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7088 -4.0206 -0.2345 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0142 -4.0229 -0.7099 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0467 3.1438 0.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2716 3.7708 -0.0961 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0912 2.7771 -0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6159 0.3743 -0.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1686 0.2493 -0.4087 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4694 0.5954 -1.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 0.2678 1.1342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8396 0.7133 -0.9965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4647 0.3858 1.3678 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3372 0.6086 0.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6438 1.6969 0.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1131 -2.8564 0.5614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7643 -2.8606 -1.1328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1393 -4.9441 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4694 -4.9501 -1.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 3.6181 0.6435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8337 0.0663 -0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5254 4.8161 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1048 2.7590 -0.9514 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8401 0.3412 -1.4610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0941 0.6790 -2.2459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4378 0.0945 1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8526 0.3043 2.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4038 0.7008 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 34 1 0 0 0 0 6 22 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 2 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 28 1 0 0 0 0 12 16 1 0 0 0 0 12 29 1 0 0 0 0 13 17 1 0 0 0 0 13 30 1 0 0 0 0 14 18 2 0 0 0 0 16 17 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 20 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 37 1 0 0 0 0 23 25 1 0 0 0 0 23 38 1 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 M END > 6874905 > 0.8 > 2 16 26 24 13 1 23 28 29 21 22 20 25 19 8 27 10 11 7 14 15 3 18 5 12 4 6 9 17 > 40 1 -0.19 10 0.36 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.01 21 0.09 22 0.3 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.06 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.37 6 -0.51 8 0.09 9 0.31 > 5 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 2 14 18 19 20 rings 6 21 23 24 25 26 27 rings 6 4 7 8 9 10 11 rings 6 7 9 12 13 16 17 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0068E71900000002 > 71.5444 > 45.724 > 10165383 225 18201446853191939089 10190206 1 18341880906402908511 10290309 65 18201168675664669023 10369192 42 18338237064507282045 10411042 1 17978787145606406135 105312 117 18412543189260548191 107951 10 18343019961336032455 10835480 77 18060414729848477400 10940486 97 18336264642892921133 11103572 95 18270105822703863170 11297750 10 17842547728927757563 11443803 9 18262223444695992521 11475781 23 18201436948765608988 11823591 26 18262509291828201125 12107183 9 18119235182940221794 12293681 160 17774436075821004593 12597179 24 18201158754384251471 12788726 201 18262786493529315331 12895836 83 18410008802274303393 12895837 130 18187938308366382548 13540713 4 17701522125048732945 13540713 5 18189594091389875643 13690498 29 18128257993736406254 13757389 114 18411139134724584773 13911987 19 18266165151133070941 14294032 229 18412829080207418075 14790565 3 18052818053308281993 15183329 4 18409730651676178084 15198563 99 18269541897565239551 15230672 131 18338797811074226510 15419008 91 17988349461015416456 15439362 3 18123751946246442271 1577012 14 17822012017422956768 15803439 3 17202747208445901765 16087824 20 18411975894146012607 16126227 98 18340772559558444873 167882 2 18123187901372038891 16990350 14 17620194234876620224 16992828 155 17749943371733259301 17844677 252 18267867358040288928 20505436 4 18041275474771355523 21033650 10 18335982068673062770 21133410 127 17683528329720098309 21315764 119 18341056225247609518 21424621 283 17986682476063510193 22393880 68 18343299314593266458 23081809 10 17967247633638133624 23522609 53 17749966526613698676 23559900 14 17989201577593113408 23569914 152 16768466357703337612 24771750 20 18127410043376771711 25147074 1 18041821953003230122 3610482 184 17968108537972795148 4015057 19 16200142240062903610 44249763 50 18342163488954095416 5283173 99 18342452690434170368 531348 171 18410577284151149466 57527295 17 16414914124668305235 59755656 520 18336538335435707837 6327066 14 18262794052555445165 6669772 16 18129385904347274775 6700243 42 17767723728710111662 6898599 12 18410855498914769100 > 521.69 18.85 4.32 1.24 36.32 2.53 -0.13 -14.89 5.22 -11.8 0.91 2.01 -0.07 -0.71 > 1166.548 > 277.1 > 2 5 10 $$$$