106917
 OpenBabel05082101313D

 33 33  0  0  1  0  0  0  0  0999 V2000
   -1.3973    0.8304   -0.0978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.9493    0.3025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    0.7065   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.3057   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4398   -1.4209   -0.4904 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7728    1.3100    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4946    0.4545    0.9430 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2019   -1.0377    0.8518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9739    0.0436    0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    1.8477   -0.8456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1861   -2.7513   -0.3763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6032    0.1872   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6577    1.0849   -0.6714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1300   -0.7397   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7004    0.2513   -1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728   -1.5935   -1.2097 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4852    2.3001    0.4476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1750    1.4789    1.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9775    0.6857    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0310   -1.7080    1.0780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5019   -1.2694    1.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7448   -0.4314    0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5692   -0.7187    1.4794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4742    0.7867    1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9996    2.5970   -0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    2.3593   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    1.4663   -1.4655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -2.6845    0.3057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5192   -3.5373   -0.0058 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5620   -3.0696   -1.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4032    1.3444   -1.7021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7501    1.9852   -0.0588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6186    0.5625   -0.6706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  6  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  1  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106917

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
13 0.06
2 -0.57
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 9 10 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001A1A50000001A

>  <PUBCHEM_MMFF94_ENERGY>
43.8605

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18412539912121392734
11031198 65 18413390925826788301
12138202 97 18196945589261918702
12423570 1 8285054745298145142
12897270 3 18413393128965695589
13380535 21 18411428289202670323
13380535 76 18408878525727149259
13571099 52 18201147840887994032
14325111 11 18261391195349440609
14993402 34 18409455774011593548
15775835 57 18187365471086807836
16945 1 18338527339001010976
18186145 218 18059582445915230160
20201158 50 18340204098776301971
20645476 183 18117566343205326380
20645477 70 18199461074825470823
20671657 53 17909271277957272455
20820808 20 18413673517168026345
21028194 46 18335702792403102217
21947302 44 18336549317762087567
23419403 2 16904071329737427290
23552423 10 18269849618063650297
23557571 272 17603578604952998509
23559900 14 17916314999681835196
241688 4 17545331778444029122
25 1 18410864247837289593
257057 1 17402046699861623246
2748010 2 18196669586041946278
5084963 1 18187358856916182912
7364860 26 18198900314477363807
8030462 33 17846501392109929097
81228 2 17261588994265742058

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.66
2.13
1.07
3.56
1.16
0.01
-1.76
-0.67
-1.07
-0.38
-0.29
-0.11
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
504.189

>  <PUBCHEM_SHAPE_VOLUME>
152.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
