98054
 OpenBabel05082101313D

 25 25  0  0  1  0  0  0  0  0999 V2000
   -1.3412   -1.0258   -0.7044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9021    1.7959    0.4326 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2878   -1.0449    1.6011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0395   -0.6662   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446   -1.6217   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6435    0.5859    0.4181 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2272   -1.1411    0.1119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8654    0.7017   -0.6543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6783   -0.5758    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    0.5251   -0.8843 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2411   -0.2479    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8794    1.5948   -0.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0672    1.1199    0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -1.9279   -1.8581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214   -2.5286   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3280    0.5662    1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752   -2.2047    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0102    1.0857   -1.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9593   -0.4237   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1579    1.3371   -0.9151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7854    0.6628   -1.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1665   -0.6176    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7520    2.6580   -0.4897 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8585    1.8150    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6559    2.0340   -0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  6  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  1  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  2  0  0  0  0
  8 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
98054

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
11 -0.15
12 -0.15
13 -0.15
17 0.15
18 0.15
2 -0.68
22 0.15
23 0.15
24 0.15
25 0.4
3 -0.57
4 -0.14
5 0.42
6 0.34
7 -0.15
8 -0.15
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
6 4 7 8 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00017F0600000020

>  <PUBCHEM_MMFF94_ENERGY>
33.4778

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18341611486397122601
124424 183 18113896022830733546
12491281 212 18413674599489144440
12696612 119 18261401095401915468
13618510 140 18411704309112277924
15775835 57 18060422447070907352
16945 1 18338242565478977974
17834069 15 17895189965720747548
19422 9 11747228926217292937
19973954 147 18409459093261683953
20201158 50 18408885105268724633
20361792 2 12829488211447121163
20653085 51 17987248741646709103
21130352 189 18261110725495193772
22802520 49 12175358958468831915
230 275 18342183266892923356
23402539 116 18200861933863678413
2748010 2 18339093656240525566
57812782 119 18187643592089400357

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.26
1.71
1.02
0.46
0.18
-0.15
1.49
-0.26
-0.21
0.08
0.43
-0.2
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.611

>  <PUBCHEM_SHAPE_VOLUME>
143.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
