9648844 -OEChem-04162416123D 38 40 0 0 0 0 0 0 0999 V2000 -3.0098 -1.9821 -0.0978 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2592 -0.2429 -0.0261 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1090 -0.0301 0.0863 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4384 -0.0113 -0.4342 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4310 0.2525 0.0860 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.9932 -0.9532 -0.6987 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9088 0.0522 0.0120 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1842 0.6468 0.0885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4419 1.2541 -0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0132 -0.8526 0.5823 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0795 1.5515 -0.4817 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -0.5552 0.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2365 0.9557 0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8627 -1.3773 0.4539 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2531 0.5451 -0.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 2.4231 0.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2019 -1.2103 0.1904 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7627 -0.4231 -0.0267 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3249 -0.7979 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1729 0.7374 0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6720 -1.2355 -0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 1.0621 0.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 0.1914 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0881 1.9926 -0.9822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3167 -1.8009 1.0128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7473 2.4823 -0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9735 -1.2726 1.0768 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3461 -2.1980 0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0954 1.5123 -1.0065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1568 3.0885 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1003 2.7296 -0.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4148 2.5446 1.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0079 -1.8923 0.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7140 1.2240 0.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4997 1.4021 1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3900 -2.1576 -1.1451 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8936 1.9645 1.0258 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4500 0.3981 -0.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 2 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 5 1 0 0 0 0 3 13 2 0 0 0 0 4 15 2 0 0 0 0 4 17 1 0 0 0 0 5 19 1 0 0 0 0 5 34 1 0 0 0 0 6 21 1 0 0 0 0 6 23 2 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 9 11 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 13 16 1 0 0 0 0 14 17 2 0 0 0 0 14 28 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 2 0 0 0 0 20 22 2 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 23 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 M END > 9648844 > 0.8 > 2 5 7 4 6 1 8 3 > 35 1 -0.57 10 -0.15 11 -0.15 12 -0.15 13 0.3 14 -0.3 15 0.04 16 0.06 17 0.08 18 0.09 19 0.54 2 0.33 20 -0.15 21 0.16 22 -0.15 23 0.16 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.51 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.37 6 -0.62 7 -0.02 8 0.09 9 -0.15 > 5 > 8 1 1 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 3 2 4 15 cation 5 2 4 14 15 17 rings 6 6 18 20 21 22 23 rings 6 7 8 9 10 11 12 rings > 23 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 00933ACC00000002 > 73.3266 > 40.602 > 10 15 13830125097134591922 10050765 1 18051413968290380450 10299344 5 18409731755065788395 10319688 140 17169257153674382330 106641 1 13110957643280911094 11315181 36 17775288283453208105 11524674 6 16702300165651890175 11638347 137 14692577615034786254 11719270 70 17918277541394446422 12091667 2 18259705588948919601 12236239 1 18412827996910379544 12516196 113 18060136548262233144 12592606 108 18410571812584165567 12838862 33 18337935849063955674 12916748 109 8358266955388845546 13533116 47 17749663001032017978 13885169 127 18130508548077809417 14170010 4 17894914053423362068 14251752 14 18334854991945303581 14251764 18 18413108364091366047 14251764 46 18410573985156732395 15119646 104 18335983073769639114 15183329 4 18259981574350855579 15419008 47 15913324667691371497 15461852 350 16773787101098385349 15849732 13 17846778520226185180 16087824 20 18264206912550682765 18006028 8 18202562877967096049 18681886 176 18271801358450541424 19489759 90 17060342916497606851 20612939 158 17968382341573951773 21033648 29 12324822275041320444 21150785 3 13479137891087134484 21267235 1 18408045108460489297 21315763 28 18341612637875671249 21792961 116 17240473668492342654 22224240 67 13326850028866251972 23035841 295 18409446977375310778 23522609 53 18193023506595550764 23559900 14 18337387274355836697 23622692 88 14476957900255220144 28498 318 18335699421217590015 29717793 49 18412831291556399804 3004659 81 18260263066291151024 335352 9 18409167731286160383 34797466 226 17632581561615602204 397830 11 15625359376911196138 4017518 198 17346884450678240846 4073 2 17968662756052235298 4325135 7 18334297561541562702 4340502 62 14620798206313768596 4463277 17 18410293614255908560 5283156 175 18261391118646547986 559249 180 18272087219406824415 59755656 215 18411141307819930086 59755656 520 17022902371812578179 6138700 20 18411418406441022867 999808 66 17895486911998230539 > 442.55 22.55 1.69 0.75 3.34 0.33 0 -5.87 1.69 0.15 0.01 0.09 0 -1.31 > 965.227 > 241 > 2 5 10 $$$$