71444487 -OEChem-04242420523D 50 52 0 1 0 0 0 0 0999 V2000 -4.8826 -0.0708 0.2817 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0029 -1.2593 -1.1817 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6193 -2.6085 0.8878 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1963 -4.1075 -0.5368 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6736 -0.8880 -0.4199 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4093 0.8885 -0.9088 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0596 -1.1712 0.4207 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5145 0.6390 1.5517 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 0.1734 -0.5279 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2541 1.9128 -0.4530 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1170 -0.2541 -1.0411 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 1.2749 0.0835 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8697 3.6575 0.4836 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2756 4.6975 0.2779 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0204 -1.5147 1.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3598 -1.2395 -0.7087 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3593 -2.0420 0.5883 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7081 -3.0825 0.3138 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7373 -2.2855 -0.4775 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7753 -1.6074 0.4063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1469 0.6212 -0.6851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1018 1.2509 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 2.3192 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 0.0956 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 3.5590 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3079 -0.0321 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6109 2.5260 0.4037 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2715 -1.4522 0.6305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9773 -1.6904 -1.4920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0588 -1.4082 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0937 -3.5589 1.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2394 -2.8907 -1.2408 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -0.9112 1.1101 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3396 -2.3541 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5031 -3.1847 1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9233 -4.7289 -0.7131 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9168 -1.2441 -1.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6125 1.1130 -1.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9447 -0.5785 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9029 0.6699 0.8029 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3473 0.2655 -0.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6661 2.6438 0.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7010 -2.1584 -0.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2434 -1.7644 0.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2637 4.6267 0.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8670 5.5872 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 1.5627 -0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8855 -0.9258 0.8894 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9923 -1.2581 1.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0336 -2.4760 2.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 2 16 1 0 0 0 0 2 19 1 0 0 0 0 3 17 1 0 0 0 0 3 35 1 0 0 0 0 4 18 1 0 0 0 0 4 36 1 0 0 0 0 5 20 1 0 0 0 0 6 47 1 0 0 0 0 7 48 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 10 21 2 0 0 0 0 10 23 1 0 0 0 0 11 21 1 0 0 0 0 11 24 1 0 0 0 0 11 37 1 0 0 0 0 12 22 2 0 0 0 0 12 27 1 0 0 0 0 13 25 1 0 0 0 0 13 27 2 0 0 0 0 14 25 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 28 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 17 1 0 0 0 0 16 29 1 0 0 0 0 17 18 1 0 0 0 0 17 30 1 0 0 0 0 18 19 1 0 0 0 0 18 31 1 0 0 0 0 19 20 1 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 26 28 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 71444487 > 1 > 1 16 38 21 26 25 23 30 17 40 13 9 19 15 27 33 35 39 14 10 31 24 37 8 18 12 28 29 4 7 34 36 2 22 3 6 5 20 32 11 > 37 1 1.51 10 -0.57 11 -0.85 12 -0.57 13 -0.62 14 -0.9 15 -0.99 16 0.54 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.27 22 0.11 23 0.23 24 0.37 25 0.41 27 0.47 28 0.27 3 -0.68 35 0.4 36 0.4 37 0.4 4 -0.68 42 0.15 45 0.4 46 0.4 47 0.5 48 0.5 49 0.36 5 -0.55 50 0.36 6 -0.77 7 -0.77 8 -0.7 9 0.05 > 9 > 19 1 11 donor 1 14 cation 1 14 donor 1 15 cation 1 15 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 13 27 cation 4 1 6 7 8 anion 4 9 10 11 21 cation 5 2 16 17 18 19 rings 5 9 10 21 22 23 rings 6 12 13 22 23 25 27 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 6 > 0442280700000001 > 23.4215 > 96.605 > 10006869 2 18195233426055784907 10906281 52 18198929048288473076 1100329 8 18338801224754665833 11578080 2 16341728650126452426 11646440 116 18201169822989557875 12788726 201 18337124414531784020 12839892 36 18193837042314951520 13004483 165 18408877443769722664 13140716 1 18267026252465579883 14022347 108 18268168559849172246 14394314 77 18410857620692625032 14466204 15 18411421691747846683 14790565 3 18338813272238950581 14955137 171 18408322202550050626 15042514 8 18267022765590737852 15420108 30 17554072960315178793 16728300 4 17896866669461725394 19591789 44 18339652135143736004 20028762 73 18202569496865276943 20642791 105 18189889825636675876 20642791 35 18196944481683069980 23366157 5 17758115178547735332 23558518 356 17543349818493469119 23559900 14 18127416868005873532 238 59 18049123845021720597 24893992 56 18409168832106114899 3084891 72 18412269440698336086 3178227 256 18336844069041730321 335352 9 18411423946542445543 345986 75 17969200280094715642 3680242 22 18335708225810934538 58260988 647 14779818288248006168 7226269 152 18410293618645574758 9896288 288 17909545061380506216 > 504.12 10.4 4.84 1.08 0.05 2.93 0.15 -3.84 2.27 0.26 0.71 0.64 -0.31 -1.03 > 1047.891 > 289 > 2 5 10 $$$$