60189008 -OEChem-04242418503D 60 64 0 1 0 0 0 0 0999 V2000 0.0778 2.0879 1.2549 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5802 -3.3486 0.6077 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1349 1.0423 -0.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 1.1689 -0.1923 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7488 -2.7749 -0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3416 -0.4063 0.1389 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9015 -0.0647 0.5670 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3640 0.0096 -1.3406 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7230 -1.8556 0.4383 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5268 1.2805 -1.3498 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9196 -1.1875 0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8941 3.4769 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8229 2.1884 0.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3913 -2.4799 -0.0650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1110 -2.2092 -0.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 4.2327 -0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9563 4.3976 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2046 5.2765 0.6946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 5.6985 0.4658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4674 -0.9664 0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4644 -3.4889 -0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3725 -1.9857 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9068 -3.2456 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7955 -1.7298 0.0691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2854 -0.4521 -0.2016 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6774 -2.7603 0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 -0.2048 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0490 -2.5129 0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5390 -1.2353 0.1799 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1775 2.0485 -0.7361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0316 0.2604 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 0.1429 1.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8991 -0.7477 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3769 0.1855 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7147 -1.9936 1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1637 2.1623 -1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9403 1.3774 -2.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 3.2965 -1.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0218 -3.7393 -0.2748 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8178 -1.3943 0.0992 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1007 -2.4288 -1.1623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6258 4.7439 -1.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3028 3.6043 -0.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3962 3.9669 1.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7783 4.5831 -0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 4.8304 1.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9008 6.1161 0.6139 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2946 6.3887 -0.3844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6681 6.1984 1.3372 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 0.0031 0.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8124 -4.4820 -0.6567 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5686 -4.0619 -0.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 -3.5521 0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5875 0.3225 -0.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3402 -3.7628 0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7356 -3.3130 0.7120 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6084 -1.0483 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7317 2.9778 -0.9048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6522 1.8186 -1.6693 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4901 2.2360 0.0958 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 15 1 0 0 0 0 2 53 1 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 39 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 15 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 38 1 0 0 0 0 14 21 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 48 1 0 0 0 0 19 49 1 0 0 0 0 20 22 2 0 0 0 0 20 50 1 0 0 0 0 21 23 2 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 23 52 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 54 1 0 0 0 0 26 28 2 0 0 0 0 26 55 1 0 0 0 0 27 29 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 60189008 > 0.8 > 1 9 10 19 13 8 4 14 15 16 5 6 12 3 20 11 7 18 17 2 > 31 1 -0.57 10 0.3 11 -0.14 12 0.06 13 0.57 14 0.1 15 0.28 2 -0.68 20 -0.15 21 -0.15 23 -0.15 25 -0.15 26 -0.15 27 0.08 28 -0.15 29 -0.15 3 -0.36 30 0.28 39 0.4 4 -0.66 5 -0.87 50 0.15 51 0.15 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 7 0.44 9 0.37 > 7 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 5 12 16 17 18 19 rings 5 4 6 7 8 10 rings 6 11 14 20 21 22 23 rings 6 24 25 26 27 28 29 rings 6 5 6 7 9 11 14 rings > 30 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396695000000001 > 106.6588 > 56.05 > 10074138 170 17108712416936155274 10190206 1 18194152710233344116 10411042 1 18410575063589877266 10439779 11 18268422606695400952 10937287 8 17401770121136482825 11513181 2 17911526711824707815 12293681 160 18046092568820741396 12403259 226 18334573590194079207 12788726 201 18117557315020975578 12925494 130 18410575068686438201 13004483 165 18337943516345775570 13140716 1 18337386037637162410 13590594 115 18337962198624831819 1361 2 17617376629852345635 138480 1 18410856598368621177 13965767 371 17538544905087275301 14028597 1 17604980426428521090 140371 6 18193563259340311974 14363568 33 18265347264261924721 14394314 77 18411426089900489568 144659 178 18193843643443023308 14466204 15 18409441518292451794 14790565 3 17689434210736534696 14955137 171 18409448085398284482 15081414 286 18341338876475614466 15082195 135 18124295346152421247 15320467 1 18050567640906689765 15400415 2 17402049393782492609 16087824 20 18122627154863570817 16992752 21 18337681807204434070 17138139 8 17045371772236604317 17980427 23 17768227352907954514 17980427 26 17836921575093680676 18681886 176 18412538829801015418 19246450 95 17692787691184486992 19930381 70 18049159166695494893 20567600 299 18410291445460941661 21033648 29 17845069853645904411 21133410 127 17753037578507436293 21796203 349 17904244435338765112 22113638 7 18341607131321650015 23559900 14 18337944693161195515 350125 39 18337396045359445807 4015057 19 18335696174634608675 463206 1 18264778662121271617 46939830 39 17968382242858348021 5265222 85 17471583595290798284 57124632 79 17980475985952965609 5776283 40 17759541245192569892 581034 39 17323801535545848397 6086070 43 18189872298218155607 6287921 2 17901106631548739661 653340 110 17907570333822043544 7399639 24 17254005654016213379 7808743 9 17186437387650766705 79837 15 17546157507408044888 9777508 108 17691397517469905714 9981440 41 17184463764114969650 > 589.82 9.77 7.59 0.89 10.38 10.13 0.1 -6.54 0.09 -6.85 -0.97 -0.35 0.24 0.37 > 1289.66 > 321.6 > 2 5 10 $$$$