11582267 -OEChem-03292410133D 44 48 0 0 0 0 0 0 0999 V2000 -5.3608 -3.2728 0.5587 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8705 -2.2545 -1.2871 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3235 -1.3241 0.6255 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8982 -2.3328 0.5099 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1053 5.0987 0.2926 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5447 -2.9715 0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3116 1.7634 -0.2354 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8891 -0.2080 -0.1087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2350 0.5540 -0.0165 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2499 0.3845 -0.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0877 2.0402 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8907 -1.7111 -0.2848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1939 2.6019 -0.1145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3344 -0.4342 -0.0494 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5578 -0.1148 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 -1.8696 0.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1916 2.8970 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3517 3.9952 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7037 0.0725 -0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1840 -0.3904 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1578 -0.4590 1.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0232 4.2832 0.1581 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2074 -2.7082 0.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2466 4.8321 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7640 -0.7455 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4289 -1.0196 -1.2348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4026 -1.0885 1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 -2.2074 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0382 -1.3686 -0.0295 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3687 -2.0424 -0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0521 -2.1759 0.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0491 -1.9704 -1.3407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2162 2.2103 -0.2951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1986 2.5014 0.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 4.4355 -0.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8867 1.1328 -0.2964 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.1235 -2.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6733 -0.2465 2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0839 -3.7640 0.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3902 5.9091 0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7736 -0.3654 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9082 -1.2297 -2.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8692 -1.3568 2.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 6.0244 0.2670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 30 1 0 0 0 0 3 30 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 5 22 1 0 0 0 0 5 44 1 0 0 0 0 6 28 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 14 2 0 0 0 0 11 13 2 0 0 0 0 11 17 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 18 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 23 2 0 0 0 0 17 22 2 0 0 0 0 17 34 1 0 0 0 0 18 24 2 0 0 0 0 18 35 1 0 0 0 0 19 25 2 0 0 0 0 19 36 1 0 0 0 0 20 26 1 0 0 0 0 20 37 1 0 0 0 0 21 27 2 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 23 28 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 25 28 1 0 0 0 0 25 41 1 0 0 0 0 26 29 2 0 0 0 0 26 42 1 0 0 0 0 27 29 1 0 0 0 0 27 43 1 0 0 0 0 29 30 1 0 0 0 0 M END > 11582267 > 0.8 > 1 > 41 1 -0.34 10 0.1 11 0.03 12 0.42 13 0.1 15 0.03 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 0.08 23 -0.14 24 -0.15 25 -0.14 26 -0.15 27 -0.15 28 0.54 29 -0.14 3 -0.34 30 1.16 33 0.4 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.45 5 -0.53 6 -0.57 7 -0.6 8 -0.14 9 -0.06 > 2.6 > 10 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 6 11 13 17 18 22 24 rings 6 14 16 19 23 25 28 rings 6 15 20 21 26 27 29 rings 6 4 8 10 12 14 16 rings 6 7 8 9 10 11 13 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 00B0BB3B00000001 > 98.8201 > 50.828 > 10050765 1 18122344576517965514 10411042 1 18410575084774089062 10622 236 17485627567228825567 1100329 8 17979071910036649512 11045515 52 18261107461246332349 11578080 2 17559650924220367721 11991303 11 17828490162885840308 12107183 9 18342188761021115795 12166972 35 18201157758115401435 12236239 1 17846502577510560971 12342043 65 17243601955536862547 12516196 113 18410009957304170098 12553582 1 18340475742578478350 12788726 201 18118676613420392953 13009979 54 17988658414332478641 13140716 1 18340489950699928928 13540713 5 18189069603411486564 13583140 156 14620226374331081298 13782708 43 17677330657831111307 138480 1 15023866640383730448 13911987 19 17755603864152373844 13955234 65 17980483687182716297 14114211 80 16892314737745736973 14117953 113 18272371936973314655 14866123 147 18194402186986397385 14955137 171 18411139181389144927 15042514 8 18267307521411058440 15927050 60 17691972987195044038 16992752 21 18338809935840048646 1813 80 18201170913452191668 18681886 176 18341045340983440714 19301679 30 18267027154578465595 20028762 73 18343581841711500990 20101258 96 18339084795728515536 21049683 271 18115877471316708669 21133410 171 17468141809936271179 21267235 1 18411704258216696870 21478907 32 18410575063199292136 21641784 216 18042141915793764756 21703447 108 18339065031143315192 22033318 11 17983333476052342129 22311459 1 18194683898635293084 23559900 14 18265047115047148483 24771293 8 18057314192646070264 24771750 20 17539138658899786260 2747138 104 18410575089913374562 283562 15 18262236617155006242 3383291 50 16825867362458382442 3421961 26 18339360893427153521 3886686 26 17181902495324305562 4015057 19 18264204897835857579 4409770 3 18119527635863987485 46194498 28 17458903872073041190 463206 1 18335139859651409107 5104073 3 18194111920992263194 513202 73 18197505025975049822 5309563 4 18410855468781932590 5969126 39 18340199700898764926 6004065 56 18265608973393093794 6058803 2 17827647955302862302 6669772 16 17906739459735926420 6697151 62 18266715018436175927 6700243 42 17771656510605192284 70251023 43 18409166636064225216 77188 2 18410855490241185276 7970288 3 18410855460424632742 > 572.98 12.26 5.9 0.88 1.06 9.14 -0.05 -17.65 -0.12 -2.16 0.39 -0.86 -0.31 -0.46 > 1298.666 > 299.9 > 2 5 10 $$$$