11335874 -OEChem-03282411453D 35 36 0 1 0 0 0 0 0999 V2000 -4.4335 -0.6967 1.6372 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6794 -1.4861 -0.3679 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.2300 0.5733 0.0619 F 0 0 0 0 0 0 0 0 0 0 0 0 0.9261 1.3532 -0.9971 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1586 2.9859 1.2846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9433 3.7622 -0.4685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0623 0.4871 -0.3172 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 1.3891 0.0607 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7767 -0.9600 -0.0949 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3383 0.9339 -0.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0700 -1.5478 1.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2166 -1.7253 -1.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3122 2.8302 0.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8700 -0.1879 -1.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0776 1.6343 0.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9052 0.0827 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1577 -0.6149 -0.9782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3651 1.2072 0.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 -2.9011 1.3433 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9497 -3.0786 -0.9100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2432 -3.6665 0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2814 -0.3741 0.3186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3349 0.6474 -1.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9565 0.7600 0.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4377 1.0673 1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5042 -0.9618 1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0019 -1.2846 -2.0872 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3086 -0.7232 -2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6740 2.5175 0.7564 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 -1.4898 -1.4789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9407 1.7583 1.3336 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0311 -3.3589 2.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5172 -3.6753 -1.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0361 -4.7203 0.4819 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4320 3.9210 1.3983 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 22 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 13 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 25 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 19 1 0 0 0 0 11 26 1 0 0 0 0 12 20 2 0 0 0 0 12 27 1 0 0 0 0 14 17 1 0 0 0 0 14 28 1 0 0 0 0 15 18 2 0 0 0 0 15 29 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 30 1 0 0 0 0 18 31 1 0 0 0 0 19 21 2 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 M END > 11335874 > 0.8 > 1 13 23 5 25 3 27 28 12 24 31 16 9 7 14 8 18 29 11 30 21 15 2 22 26 4 6 10 19 20 17 > 32 1 -0.34 10 0.08 11 -0.15 12 -0.15 13 0.66 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 1.16 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.34 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.36 5 -0.65 6 -0.57 7 0.14 8 0.34 9 -0.14 > 6 > 6 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 5 6 13 anion 6 10 14 15 16 17 18 rings 6 9 11 12 19 20 21 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 00ACF8C200000001 > 53.8981 > 30.513 > 10090160 65 18195803205186691573 10366900 7 18261125074817249774 1100329 8 18195520614034896270 114674 6 18187085044150975562 11578080 2 17749945540643764044 12107183 9 18052826841064726969 12363563 72 18117842092585014642 12506688 2 18190743033721628118 12553582 1 18340478955345858814 12596599 1 17980768138213222955 12788726 201 17543365856059348202 13140716 1 18267578203408760702 13533116 47 18409174299124488803 13583140 156 18410574002964693813 14178342 30 18049999192866907485 14848160 33 18261951843227005375 14866123 147 16609695662744337635 14955137 171 18272089366900839806 15422964 175 18123745353561268254 17138139 8 16978684626795865855 17818456 19 17844538695398967601 20291156 8 18193559956631637518 20559304 39 18342460309574212908 20645477 70 18409725188361356541 21421861 104 18341338824782967857 2255824 54 18337957891189754716 23558518 356 17118590910177981172 23559900 14 18408884044660021161 238 59 18263660587607386642 3117164 225 18124897672286800385 31174 14 18335979792166296006 33824 294 18338234980645763548 3421961 26 18408882906308733760 394222 165 18059583549790091721 5104073 3 18340498815954786569 5312544 6 18196085762542243991 58807428 26 18124013875169958416 6443956 14 18263645061021172965 7097593 13 18270404880004766169 7364860 26 18342739632856951052 7808743 9 10155976163574826498 81228 2 17331949531330518060 8988823 20 18410287004707357383 9841814 1 18338806610696617030 > 413.32 8.12 4.19 1.23 11.01 1.32 -0.12 -3.76 -2.24 -5.57 -0.53 -0.22 -0.37 -0.03 > 884.492 > 229.4 > 2 5 10 $$$$