67480918
 OpenBabel05082101323D

 35 35  0  0  1  0  0  0  0  0999 V2000
    0.0356    1.6264   -0.8638 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3409    2.3630    0.8834 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3899    0.1807    2.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2735    1.7247   -0.3057 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8830    0.3265   -0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    2.5825   -1.2502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0091    0.3107    0.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7401   -0.7773    1.1273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5262   -2.1162    0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0561    1.5371    0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8089    0.2718   -0.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4436   -0.3537    0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8777   -0.2899   -1.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600   -2.2650   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1470   -1.5411    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5813   -1.4774   -1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160   -2.1030   -0.5659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187    2.2323    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039   -0.3605    0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122   -0.0448   -1.1304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460    2.1408   -2.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1272    2.7167   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6475    3.5714   -1.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2518    1.2327    1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5462   -0.6933    1.8513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8063   -2.8955    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -2.2879    0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.1800   -2.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4277   -2.1480   -0.5615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2121   -3.2596   -1.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0837   -1.5250   -1.5347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6467   -2.0393    1.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6376   -1.9135   -2.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644   -3.0272   -0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.3905    2.7742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 35  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  1  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  2  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
67480918

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 0.63
11 0.09
12 0.08
13 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
24 0.15
25 0.15
28 0.15
3 -0.53
32 0.15
33 0.15
34 0.15
35 0.45
4 0.28
5 0.14
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 3 donor
6 11 12 13 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
0405AD5600000022

>  <PUBCHEM_MMFF94_ENERGY>
44.6468

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 10957348754032537988
11471102 22 17344892041451153484
11640471 11 13254503224198710134
117890 22 18343025505843281927
12202030 40 18343019947817717937
12346177 29 18410570648695143773
12363563 72 18260826025172207963
12553582 1 18187376445187133163
12596599 1 18272384057101900939
12633257 1 18058467434293451195
12714826 92 18189629245559367229
12841375 7 18410584997811692927
13083527 12 18044917198499823400
13533116 47 18129951212543611779
14115302 16 17826799131408783060
14429115 67 18058727043882243431
14848160 33 18116991302993443275
15422964 175 17916596310336205486
16752209 62 17896596198654878417
17357990 137 13758060905657463472
20291156 8 18335151916093405851
20442098 301 18201165446249207623
20645477 70 18117841225534117335
21452121 199 18260265278236550172
21713013 43 15575296383700406435
21731516 1 18114190743502370361
23184049 29 18334573538343222097
251288 83 18199462336701765283
3797600 57 15121826005494612579
568465 68 17488175990004129374
5902787 121 18336830771422334088
8988823 20 17131260398608517011

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
7.43
2.92
1.55
4.84
0.46
-0.14
-6.15
-0.49
1.5
0.7
-0.73
-0.06
0.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
673.662

>  <PUBCHEM_SHAPE_VOLUME>
193

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
