23347
 OpenBabel05082101303D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.4965   -1.4352    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128    1.4273    0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5183   -0.8702   -0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5260    0.9105   -0.0008 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1874   -0.3312   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2143    0.3350   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6155    0.9781   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5931   -0.9716   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369    1.0763    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -1.0926    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6410   -0.1617    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6367    0.1354    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9922    1.8609   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9582   -1.8455   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5886    2.0074    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5494   -2.0324    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6997   -0.3791    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6989    0.3358    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23347

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
53
51
12
32
49
47
45
2
33
9
48
52
46
3
39
18
11
37
31
36
19
28
35
42
44
5
43
38
56
30
15
54
41
4
27
14
29
6
26
17
50
25
40
21
20
22
34
24
57
23
55
10
7
8
16
13

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 -0.15
11 -0.11
12 -0.11
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.08
3 -0.06
4 -0.06
5 0.1
6 0.1
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
5 1 5 7 9 11 rings
5 2 6 8 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00005B3300000033

>  <PUBCHEM_MMFF94_ENERGY>
16.7313

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18187361000690543109
11615757 297 17632300094110078760
13167823 11 18409727352682410858
14123238 8 18410575097547980846
14325111 11 18410855456038955296
15196674 1 18410575076073144324
15242433 33 18411700989039105095
17834072 33 18272646883319620847
17834074 16 18411420604894631190
17834076 25 16443064997561088545
18186145 218 17894908512182034546
190213 19 17489590051882477216
1986462 14 18408323272307461285
200 152 18202281398589533290
20279233 1 18040723566862301674
20645477 56 18189054205790212901
20645477 70 18342459188698960270
22485316 2 18412542115365723479
23402539 116 18412256242284466686
23402655 69 18413671305592022340
23557571 272 17895192164839248109
23559900 14 18340201887021216322
3545911 37 18410858754389189860
42 15 18407760322227452310
4214541 1 18410575050562115201
42788 4 18410575088963320965
4990 188 18202291281910726790
5104073 3 18410855438658601024
77779 3 18411139125548742916
9709674 26 18410581681744090182

>  <PUBCHEM_SHAPE_MULTIPOLES>
262.35
10.73
1.53
0.64
0.07
0
0
-0.03
0.01
0
0
0
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
501.036

>  <PUBCHEM_SHAPE_VOLUME>
163.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
