54742040 -OEChem-04252405523D 50 53 0 0 0 0 0 0 0999 V2000 -0.8333 3.1803 0.6003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -1.5494 0.9916 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2607 0.7024 2.7998 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9960 0.3077 2.5247 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0281 -0.3494 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5297 0.9075 -0.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7743 2.0673 -0.2588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9642 0.7786 0.7978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4719 1.9678 0.4200 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7709 -0.4774 0.5836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8529 -1.5170 -0.1318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7177 1.0252 -1.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2584 3.3135 -0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1815 2.2652 -1.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3311 0.6271 1.4314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4572 3.4124 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0927 -1.5574 0.5058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4154 -2.6124 -0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8953 -2.6934 0.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2177 -3.7485 -0.9828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4428 0.4369 0.7105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 -3.7889 -0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7954 0.2771 1.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8841 0.0772 0.3207 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3033 -0.2932 -0.1529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 -0.0795 0.7381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2200 0.0616 -1.4992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4788 -0.8503 0.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3124 -0.1406 -2.3427 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5713 -1.0526 -0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4880 -0.6978 -1.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3109 0.1576 -1.5218 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7029 4.2317 -0.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1050 2.3284 -2.2566 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 4.3804 -1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4439 -0.7203 1.1041 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 -2.5931 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8591 -2.7264 0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8780 -4.6008 -1.5639 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0105 3.0304 1.0576 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3807 0.3934 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0822 -4.6736 -0.4278 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1541 0.5950 3.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6017 0.0454 -0.7249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3817 -0.0663 1.8003 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3337 0.5172 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5614 -1.1339 1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 0.1399 -3.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4868 -1.4864 -0.1017 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3390 -0.8544 -2.4961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 40 1 0 0 0 0 2 10 2 0 0 0 0 3 15 1 0 0 0 0 3 43 1 0 0 0 0 4 23 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 15 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 14 16 2 0 0 0 0 14 34 1 0 0 0 0 15 21 2 3 0 0 0 16 35 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 22 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 25 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 31 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 54742040 > 0.8 > 1 20 23 34 30 50 29 19 9 42 11 25 21 4 44 47 17 18 33 8 12 22 37 48 24 26 3 40 31 28 43 13 6 45 5 16 7 39 36 10 49 41 2 15 27 46 38 14 32 35 51 > 50 1 -0.53 10 0.62 11 0.12 12 -0.15 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 0.54 24 -0.14 25 0.03 26 -0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.53 30 -0.15 31 -0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.45 41 0.15 42 0.15 43 0.45 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.29 50 0.15 6 0.12 7 0.03 8 0.01 9 0.05 > 5 > 8 1 1 donor 1 2 acceptor 1 3 donor 1 4 acceptor 6 11 17 18 19 20 22 rings 6 25 27 28 29 30 31 rings 6 5 6 7 8 9 10 rings 6 6 7 12 13 14 16 rings > 31 > 0 > 0 > 1 > 1 > 0 > 1 > 11 > 03434C1800000001 > 121.6119 > 40.62 > 10 15 8069732006559268892 10076449 9 18260828212138522221 10290309 65 18201726089531885647 10554248 39 16443061661384681290 11135609 201 10882220026877192231 11315621 246 18408317778807263909 117089 54 17833272295902267955 12082328 90 17603872195737285634 12342043 65 17844523512156644411 131258 43 17680154255093047903 13383668 40 17702961222909036719 13540713 4 18128233753030879689 13627175 4 15410625723513188364 13673619 4 18130510832942343538 13690498 29 18335980952044771111 13757389 114 18261949631904761853 13782708 43 17988922297513631914 14117953 113 18267849749265739023 14202776 33 17821725009821403509 14556957 393 17458634423279059628 14930077 153 18188497981354443044 15064981 194 18336835212509072597 15131766 46 16226037865085590325 15183329 4 18261956246327814176 15230672 131 18266171739053772562 15324884 4 17772720940518653001 15419008 91 18200855341574858080 15461852 350 18409735059129820686 1577012 14 17458344114092677424 15876981 60 18040440987994828093 16992828 155 17024301916691540597 18643901 69 18342742944450887551 19246450 95 13973424412748464851 19427546 20 18187080638025725517 20505436 4 17677891211271753361 21033650 10 18260833678492446665 21307412 95 18200017569480398551 22288116 15 18041003955470820482 22899556 56 16342885213024043211 2303208 19 17988639727172386074 23081809 10 17458338625050626904 23559900 14 18271793627937319832 23576562 1 18040715891703737405 24771750 20 17763732206008442253 249057 25 16878485892086564176 25269216 80 18186809105445033650 255183 451 17905323288975797183 2838139 119 16370728098254287388 3610482 184 17749393624492629228 3663271 9 11599998839734482982 4107672 100 18334574620685277181 4258327 124 17168412767630459837 445580 160 18342173366914301879 44880168 125 17774436230387670343 44880568 143 18411422787740850692 484985 159 17917718989503107155 504843 32 14562823178826893568 58902169 19 17676771985991410892 6608658 132 17676764262892016508 6703917 75 18127136260813510865 7237137 82 18260260858925926077 999808 66 17346604075666226798 > 609.51 22.24 3.92 1.89 54.75 0.65 -0.26 10.75 12.47 -12.04 1.47 2.14 -0.46 1.59 > 1344.444 > 324.3 > 2 5 10 $$$$