55169936
  -OEChem-04252405023D

 34 35  0     0  0  0  0  0  0999 V2000
   -4.9816   -2.3184   -0.0171 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3635   -1.6236    0.0413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725    0.5828    0.0125 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9284    2.8291    0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744   -0.9266    0.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2056    0.1776    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6751   -0.4147    0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1982   -0.4072    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5765    0.4114    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3178   -0.1924   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3424   -0.1583    1.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4355    1.5105   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -0.8819   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6279    0.2862   -1.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6524    0.3204    1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8167    1.3160   -0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2951    0.5426   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4799   -1.0763   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3391    0.0227   -0.0180 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1368   -1.5690    0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1208   -1.5925   -0.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3220    0.8145   -0.8591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3134    0.8134    0.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8418    1.5425    0.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -0.3863   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8520   -0.3254    2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5071   -1.7854   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1282    0.4599   -2.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1719    0.5206    2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4978    2.1633   -0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3151    0.9156   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4143   -0.1292   -0.0265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5739    3.6084    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9372    3.0159    0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 15  2  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 17  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55169936

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
73
66
65
89
20
4
75
29
45
74
40
2
13
86
50
84
38
34
93
37
82
25
85
30
16
90
28
5
69
76
68
52
35
92
31
44
15
49
21
8
80
36
46
55
77
10
88
91
70
24
59
72
41
19
39
3
60
17
32
47
33
27
51
54
81
26
53
62
87
79
71
83
18
63
61
12
78
67
9
64
23
58
94
6
7
48
11
22
14
43
42
57
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.19
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 -0.15
2 -0.57
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.15
32 0.15
33 0.4
34 0.4
4 -0.9
5 0.14
6 0.06
7 -0.14
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 donor
1 4 cation
1 4 donor
6 7 10 11 14 15 17 rings
6 9 12 13 16 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0349D39000000001

> <PUBCHEM_MMFF94_ENERGY>
61.2295

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18333169470763548978
10670039 82 18263094232251685372
10688039 33 14923941237435280798
10912923 1 17822009800671056696
11287383 113 18060137661106856682
11315181 36 17822293517488748907
11405975 8 9367334938359951542
12107183 9 17467621603538337256
12236239 1 17822007614585534842
12390115 104 18058178224149660489
12403259 415 17846493746951935552
12596602 18 17022906752441667616
12616971 3 17022911141987537991
12730499 353 17489873748180550862
12916748 109 18411984650296464344
13533116 47 16588297260235307456
13631057 29 18187645868744522643
1420 363 17775289373910839550
14251718 22 18413673530290077598
14528608 73 18260271871496275948
14573314 32 18059860532563229148
17834072 33 18114181955862184724
17844677 252 16559037077538779744
18927931 339 18340770429407341535
19489759 90 18334575737202642185
20645477 56 17703783743299963902
20645477 70 16558759975529762630
21033648 29 17274526659890043592
21033650 10 18046653147541011780
21267235 1 18338521941261309091
220451 1 18333454218220697690
22061861 79 16845578582719206044
2297311 6 18201445778790900309
2303208 19 17632306682917211878
23081809 10 17894349977913858018
23272321 79 18408041831632590004
23402539 116 18333445456745792199
23557571 272 18200887192155142924
23559900 14 18341041999978620433
2916195 48 18272643572052920504
300161 21 18040149595822247503
335352 9 18410289230238667565
34797466 226 18060427940772136900
4325135 7 18334577944763182407
5104073 3 18339364037438368307
542803 24 17894914027246992798
67856867 119 18187650270394930572
7062679 117 18408605885545691095

> <PUBCHEM_SHAPE_MULTIPOLES>
367.91
16.48
1.69
0.92
8.86
0.38
-0.01
1.29
-0.16
-3.15
0
1.63
0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.388

> <PUBCHEM_SHAPE_VOLUME>
204.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$