67325433
  -OEChem-04232405033D

 32 34  0     0  0  0  0  0  0999 V2000
   -7.3615   -0.2149    0.2304 I   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3371   -0.4419   -0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6331    0.5985   -0.3057 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1520   -0.6660    1.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0277    1.6722    0.3765 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4441   -0.1593   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9635   -0.2851   -0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7878    0.4645   -0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    0.2827    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5000   -1.5328   -0.5820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9075   -1.6586   -0.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2374    0.3600    0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6758   -2.2823   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2838    0.6726   -0.2040 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9747    0.9741   -0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5283   -0.2973    0.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4212    1.3865   -0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    1.6417    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4375   -0.9320    1.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3689    0.4174    0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8161    1.5362    0.0384 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4840    1.5956   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4463   -2.0394   -0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8023   -2.2746   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6321   -3.3512   -0.8089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7643    1.7266   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365   -0.5586    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7164    0.8685   -1.7693 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1480    2.4173   -1.1014 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2886    1.4379   -0.1844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0707    2.5399    0.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5742   -1.6964    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4  9  2  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 18  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67325433

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
71
58
15
77
45
30
7
40
35
97
89
78
88
46
67
8
73
16
1
105
80
31
26
76
10
75
5
96
53
109
23
34
11
84
54
108
12
72
20
3
112
50
47
19
93
103
107
9
86
66
82
59
48
13
87
17
99
70
85
37
21
60
39
79
57
95
52
51
92
14
22
81
44
98
24
83
64
62
36
18
104
102
25
56
43
41
94
2
49
63
6
106
74
91
38
113
100
32
68
101
29
65
110
111
27
28
33
90
69
61
42
55

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.03
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.14
15 -0.15
16 -0.15
17 0.14
18 0.08
19 0.16
2 -0.28
20 0.51
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.6
31 0.15
32 0.15
4 -0.62
5 -0.57
6 0.1
7 0.05
8 -0.15
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 hydrophobe
1 3 donor
3 3 4 9 cation
5 2 5 12 18 20 rings
6 4 9 14 15 16 19 rings
6 6 7 8 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
04034DF900000004

> <PUBCHEM_MMFF94_ENERGY>
56.2898

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18335146401624195979
10354089 29 18040999553218954404
106641 1 17822297924447058601
10670039 82 17845947225507384496
11646440 116 17418098732593379353
12107183 9 17539397731189748968
12236239 1 18260547831545002744
12390115 104 17774735147394959425
12403259 415 18059846273330251209
12516196 113 14562531782232881519
12596602 18 17749108881072440529
12788726 201 17917436380591921792
12916748 109 18201725028626398521
13533116 47 18113894927714358930
13685833 64 10737295636607594397
13785724 45 17688587161444689978
13914758 101 16370998574014814925
14251764 18 18334294283954014381
14341114 176 17603307033469284340
17844677 252 16153423918195286092
18006028 8 12107785224969064703
18222031 100 12757155666461262355
18785283 64 14707791635275908598
200 152 10879993566626279806
20281389 69 18408602565224936304
20681677 155 18338516443465663546
21033648 29 17059477660775947770
21267235 1 18113616738962616210
221357 26 14620797085195208314
22224240 67 18187082875619329843
23035841 295 9151175350876129405
23198884 109 14836127654719591915
23402539 116 18131624595614414349
23559900 14 17918002668087956942
23622692 88 16660369194578543335
293599 30 18343585144112797228
300161 21 18410568518407254100
3004659 81 18340771456189329206
314173 85 13262398839047204583
3472631 163 18340211894574786300
3545911 37 17632297873865226623
4073 2 17240772825633185938
4098825 35 13686032960016072169
4325135 7 18201718466818210327
474229 33 18413389839500840255
5104073 3 18187918543406402050
5385378 56 17988090980428457587
542803 24 18411698794521780956
5486654 2 18131070437912669855
5758199 1 18059862753604783139
59682541 35 18340210786873975243
59755656 520 18343297085236578751

> <PUBCHEM_SHAPE_MULTIPOLES>
402.71
17.63
1.69
0.91
5.41
0.41
0.13
-5.52
2.09
0.37
-0.23
-0.86
0.14
-1.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.123

> <PUBCHEM_SHAPE_VOLUME>
229.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$