54715996 -OEChem-04192415063D 46 49 0 0 0 0 0 0 0999 V2000 2.5748 -2.4390 1.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3911 1.7297 -0.5615 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2742 0.4781 0.5309 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 -0.6921 1.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9980 -1.0123 1.6424 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0828 -0.3279 0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0379 0.7160 0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3785 -1.5987 1.5060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2544 1.5002 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 -1.4110 1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8390 -1.4181 0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4606 -0.1256 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8892 2.1535 1.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5681 1.8357 -1.0557 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9877 -0.6942 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4714 -2.5194 -0.3063 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8446 -0.6157 -1.3777 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3818 0.5562 0.6655 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8380 3.1424 1.0568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5167 2.8245 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7691 -1.0715 -0.9446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2527 -2.8968 -1.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1517 3.4778 -0.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1500 -0.4242 -1.8308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6870 0.7478 0.2125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4016 -2.1729 -1.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0711 0.2576 -1.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -0.1978 2.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -1.8522 2.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1318 -2.5177 2.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6375 1.9275 2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0905 1.3283 -1.8900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2932 0.1608 0.7440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5885 -3.1058 -0.0691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1377 -1.1485 -2.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 0.9446 1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 3.6554 1.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7630 3.0838 -2.3420 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6643 -0.5087 -1.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9683 -3.7560 -1.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0894 -3.1049 1.9346 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8899 4.2480 -0.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4491 -0.8056 -2.8027 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4043 1.2787 0.8314 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0103 -2.4673 -2.5675 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0874 0.4069 -1.3884 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 41 1 0 0 0 0 2 7 2 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 8 2 0 0 0 0 5 11 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 7 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 17 2 0 0 0 0 12 18 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 1 0 0 0 0 15 33 1 0 0 0 0 16 22 2 0 0 0 0 16 34 1 0 0 0 0 17 24 1 0 0 0 0 17 35 1 0 0 0 0 18 25 2 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 26 2 0 0 0 0 21 39 1 0 0 0 0 22 26 1 0 0 0 0 22 40 1 0 0 0 0 23 42 1 0 0 0 0 24 27 2 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 54715996 > 0.8 > 1 5 3 6 2 4 > 44 1 -0.53 10 0.08 11 -0.14 12 0.03 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.29 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 -0.03 40 0.15 41 0.45 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 0.28 6 -0.01 7 0.62 8 -0.15 9 0.12 > 4 > 6 1 1 donor 1 2 acceptor 6 11 15 16 21 22 26 rings 6 12 17 18 24 25 27 rings 6 3 4 6 7 8 10 rings 6 9 13 14 19 20 23 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0342E65C00000001 > 103.3433 > 30.448 > 10369192 42 16483285292309809336 10871710 139 18334016064805087747 11115154 58 18270107050842320287 12035759 4 18187079581046987325 12422481 6 18051151202871772073 12553582 1 18337665421191776891 12788726 201 18411410701116745747 12954195 1 18341899562875652276 13140716 1 17755038706358292034 13540713 5 18116141182593571690 13583140 156 14836133125780251923 13631057 29 18411973693565957981 13782708 43 17988373615811125838 13911987 19 17677906810007558802 14068700 675 18264478649754254460 14251757 5 18412260662212399079 14790565 3 17762340210596556785 14910302 57 17918272052078029942 14955137 171 18124047964615576211 15131766 46 15071480381512490868 15849732 13 18200609076850439507 16752209 62 18260829315206613378 17349148 13 17749099011506326994 17357779 13 18336547230281257752 17980427 23 17822306694944519900 19438510 23 13552566512175553799 19958102 18 18342177704847277463 21033648 144 15865217843332402062 21236236 1 18334579027590923344 21641784 216 18186237329428492469 22122407 14 14201407122676648078 22393880 68 18270971133426530278 22620623 9 18272091578175884215 22907989 373 18268976610611479845 23557571 272 18201717362378846232 23559900 14 17131827728911875971 244849 19 16988263318851773906 25147074 1 18114734920317505626 283562 15 18335419105518306043 3027735 51 18411984641691296567 32027 91 17557155995800174350 3268164 11 18408890646108754934 3552219 110 15579835223059427051 469060 322 17604451651165649177 484985 159 14476953480839602429 497634 4 17418106441669246224 5252454 2 18117283558111317688 563151 74 13623801796122755284 563151 97 18113617868259401090 59755656 520 17700995257384830825 6371009 1 18114740564384833420 70251023 43 18269838773266258459 7237137 82 18409444774173249605 > 538.93 11.12 3.59 1.69 14.09 1.8 -0.12 -1.77 -4.99 -5.87 -0.39 -0.07 -0.5 -1.1 > 1193.183 > 286.7 > 2 5 10 $$$$