44634700 -OEChem-04162401023D 74 77 0 1 0 0 0 0 0999 V2000 0.8858 0.3483 -2.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8227 -4.2576 0.0839 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0181 -0.0902 2.2900 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 2.6336 -0.5217 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4143 2.4922 -2.8326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4209 0.9759 2.4186 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0535 -0.0928 1.2743 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1889 -0.5880 -0.1166 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5473 -0.9480 -0.8721 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7763 -1.8328 -0.0903 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6695 -0.3542 0.0062 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7122 -2.4659 -1.1684 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4375 0.6856 -0.7966 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0894 -3.1003 0.5000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6817 -0.2382 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3488 -3.2637 0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2817 0.9146 -0.5753 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 -2.7982 -1.8291 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0912 -1.6384 0.6467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5570 1.3634 -0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1927 -4.0350 0.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5745 1.2732 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -1.6802 0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 1.5328 -0.4639 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5991 -1.5084 0.7911 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9526 2.1270 0.3412 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8167 1.3538 -3.0312 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2739 -0.1608 0.4778 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7823 0.7762 -0.3824 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5647 2.1023 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5474 0.9890 1.1906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 3.3074 1.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3150 0.8588 -4.3551 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7307 -0.1615 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9806 1.1083 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7629 2.4345 1.8608 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9709 1.9375 1.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5616 -0.4606 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0366 -2.0559 -1.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4576 -1.0858 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9694 -2.7270 -1.9369 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3628 1.4339 -0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1309 -3.0724 1.5967 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.1322 2.1091 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5903 1.7638 -0.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4877 0.7764 -1.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9153 -2.6438 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0771 -3.8454 -2.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2089 -2.1780 -2.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0459 -1.4807 1.7210 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2896 1.7358 0.9470 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2330 -4.1587 0.4903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8551 -4.5670 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7886 -4.3035 -0.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3625 -1.8441 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1020 1.1452 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4473 -1.6196 1.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2571 -2.3321 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2628 0.0049 -0.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8028 0.1269 -1.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6311 2.4988 1.6188 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0890 4.1073 0.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8289 3.0246 2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4146 3.7448 1.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6911 0.0302 -4.6993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 1.6672 -5.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3577 0.5443 -4.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 -0.3609 2.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1996 0.8098 0.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3064 -0.9261 0.4069 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9211 0.7207 -0.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7554 3.0804 2.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1092 2.0125 -1.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9038 2.1961 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 54 1 0 0 0 0 3 15 2 0 0 0 0 4 26 1 0 0 0 0 4 73 1 0 0 0 0 5 27 2 0 0 0 0 6 31 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 38 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 39 1 0 0 0 0 11 17 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 18 1 0 0 0 0 12 41 1 0 0 0 0 13 20 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 2 0 0 0 0 19 50 1 0 0 0 0 20 24 2 3 0 0 0 20 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 2 0 0 0 0 22 30 1 0 0 0 0 23 25 1 0 0 0 0 23 55 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 31 1 0 0 0 0 26 32 1 0 0 0 0 27 33 1 0 0 0 0 28 31 1 0 0 0 0 28 34 1 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 36 2 0 0 0 0 30 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 33 65 1 0 0 0 0 33 66 1 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 37 2 0 0 0 0 35 71 1 0 0 0 0 36 37 1 0 0 0 0 36 72 1 0 0 0 0 37 74 1 0 0 0 0 M END > 44634700 > 0.8 > 1 3 4 2 7 6 5 > 47 1 -0.43 10 0.14 11 0.3 12 0.14 13 0.42 14 0.42 15 0.57 16 -0.28 17 0.14 19 -0.29 2 -0.68 20 -0.29 21 -0.3 22 -0.14 23 -0.29 24 -0.29 25 0.14 26 0.48 27 0.66 28 0.06 29 -0.15 3 -0.57 30 -0.15 31 0.45 33 0.06 35 -0.15 36 -0.15 37 -0.15 4 -0.68 44 0.37 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.4 55 0.15 56 0.15 6 -0.57 60 0.15 61 0.15 7 -0.73 71 0.15 72 0.15 73 0.4 74 0.15 8 0.06 > 5.6 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 5 7 8 9 11 15 rings 6 22 29 30 35 36 37 rings 6 8 9 10 12 14 16 rings > 37 > 9 > 0 > 1 > 1 > 0 > 1 > 4 > 02A9124C00000001 > 105.0814 > 56.136 > 10165383 225 18409168775860024962 10906281 52 16558757810491543003 1100329 8 18412821365692098770 11115154 58 17623819703609549959 11578080 2 18268163100529189204 12107183 9 18411412895976734224 12422481 6 17895185571927278845 12608794 3 18189873384438511298 12633257 1 18263064618356843648 12788726 201 17470190492593268119 12977781 61 17274279325561286399 13140716 1 18335416885294851450 133893 2 15794264244456819486 13583140 156 17630031905271157632 13782708 43 14418134019885114641 14020679 6 17749114387067624482 14295345 954 18334016129424964827 144659 39 17846221094044012855 14790565 3 18343018870308486753 14840074 17 17967247602893049612 15840311 113 18340491046005662405 15849732 13 18187366497905615111 16112460 7 18341611469227835835 20691752 17 17458890631327352250 21033648 29 18410290350280925608 22121540 332 17534878820167726277 23559900 14 18130784552005033506 249057 3 18342737378278832074 3493558 16 18123459746451751737 4340502 62 18343299245372545235 5104073 3 18190164858478297992 513532 50 17774732952423727436 57527358 35 18127686252512054248 5951187 136 17846226548410236288 > 721.25 13.53 4.26 2.53 8.68 3.4 -3.09 -11 7.28 0.85 0.58 -0.85 -1.39 -1.75 > 1531.294 > 396.8 > 2 5 10 $$$$