53029016 -OEChem-04192419443D 51 54 0 0 0 0 0 0 0999 V2000 0.2673 -2.1918 0.0506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6807 -1.1204 -0.9221 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6484 -1.6949 0.2611 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5021 -0.0176 0.3857 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1355 1.4908 0.1390 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0235 -0.5865 0.9301 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3805 1.4029 0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4038 -0.4732 -1.1167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3527 -0.9799 -0.1646 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 0.3401 -0.3753 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 -0.4980 1.1615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8581 2.0651 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8060 -0.1968 -0.2085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5579 2.1835 0.1485 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8649 3.4576 -0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 -0.7781 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5255 3.5609 -0.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3119 4.1990 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0138 -1.5743 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 0.6774 -0.1208 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3050 -2.0778 0.0193 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1807 0.1740 0.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3884 -1.2034 0.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3374 -0.7456 0.4291 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4330 -0.5096 1.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5373 -1.1383 -0.8943 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7286 -0.6663 0.7665 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8327 -1.2948 -1.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9283 -1.0589 -0.5569 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7099 -0.7450 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8533 -1.3188 -1.6451 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9362 0.1367 -1.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3896 -1.4428 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 0.2181 1.9554 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5434 1.7494 0.2757 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8125 3.9800 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4507 4.1291 -0.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 5.2705 -0.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1919 -2.2826 -0.1772 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7506 1.7538 -0.1801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9710 -0.3036 1.9063 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4606 -3.1515 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9765 0.9086 0.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2915 -0.2031 2.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7409 -1.3390 -1.5969 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5817 -0.4826 1.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9898 -1.6005 -2.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9369 -1.1809 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8053 -0.1664 -0.5812 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6082 -0.1038 1.2261 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6402 -1.3097 0.4650 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 10 2 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 6 41 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 10 13 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 15 2 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 26 28 2 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 29 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 53029016 > 0.8 > 1 47 45 36 48 13 23 37 26 12 38 6 42 33 30 17 18 51 44 27 14 21 10 46 29 9 7 15 20 43 41 3 34 5 39 8 22 4 50 32 31 2 35 25 28 49 16 11 24 19 40 > 44 1 -0.57 10 0.3 11 0.36 12 0.18 13 0.09 14 -0.15 15 -0.15 16 0.57 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.08 24 0.12 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.28 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.63 6 -0.55 7 0.12 8 0.12 9 0.57 > 6.4 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 6 donor 6 13 19 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 7 12 14 15 17 18 rings 7 4 5 7 8 9 10 12 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0329289800000001 > 122.652 > 45.686 > 10 15 12391514182835528351 10050765 1 18050005489637616610 10076449 9 18408323289693084876 10411042 1 18410012134773597740 106641 1 17418370307992433434 10670039 82 16370716016590230135 10674148 151 13479131311561221062 11211813 128 18272371941732323126 11297750 10 18409437094741062984 11410812 94 16370996361768982972 11796584 16 17095526248387046442 12107698 1 18341895203906106289 12166972 35 17894353289027916157 12202916 173 18409730659744471066 12236239 1 17775288296375273103 12645989 146 18339078294034051511 12760667 363 18409168801017730057 12788726 201 18188203209127153634 12977781 61 17556593049313058381 13590594 115 18410859867672709561 13631057 29 18337391544328503032 13862211 1 18412265042709431239 14068700 675 17988926686843894305 14117953 113 18343586239762267407 14150022 121 17346322544412129376 14251764 18 18272373079260210082 15021287 119 18343302600575505399 15183329 4 16081366341215933399 15198563 99 18115023000458617525 15264996 74 17987513725031217801 15320294 125 17131544051244437407 15419008 47 17821722850049193053 15439362 3 18049158062589044533 15849732 13 17989205967123672663 15927050 60 17760369894385563177 16087824 20 18265615378345223685 16126227 98 9367336042324801874 18006028 8 18408886235024426038 19301679 30 18265896865552468138 20028762 73 18131634491034961535 20238998 120 18342738511855221433 21236236 1 18339362959333004528 21267235 1 18410296903931559044 21792934 111 18411693301332891480 21792961 116 18040990713654149895 22224240 67 17060337427176546262 22311459 1 18411139138945899926 23559900 14 18265331884368919555 24771293 8 18202570600376277680 249057 3 18341331189064832319 283562 15 18264490598384582682 3004659 81 17894348895608427752 3103668 31 18115583739379730285 3178227 256 18336560399389972667 335352 9 18410577322378366487 3383291 50 18334012795871610082 3633792 109 17167865257841555790 437815 12 18334012813610043701 484989 97 18335977597501999964 5104073 3 18268986481005502242 5219985 9 18413389838799441144 58083652 198 18335706065669621481 5969126 39 18411978031757551781 6004065 56 18339923830801758011 9663363 56 18409161112736295250 > 584.83 21.55 3.36 0.95 0.84 4.99 0.03 -17.78 -1.03 -0.58 0.34 1.36 -0.25 -0.59 > 1277.453 > 312.8 > 2 5 10 $$$$