61166
 OpenBabel05082101303D

 21 21  0  0  0  0  0  0  0  0999 V2000
   -1.3961   -0.3506    0.9842 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2202    0.7336    0.6936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1194   -1.3386   -0.9714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2142   -1.1093    1.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -0.5558    0.4517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8106    1.0687   -0.8318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8056   -0.3523   -0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7225   -1.1092   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3863    2.0628    0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6064   -0.0749   -0.8801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2603    1.0255   -0.1308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3933   -2.1673    1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066   -1.0156    2.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1445    1.1381   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8351    1.2933   -1.1471 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6901   -2.1224   -0.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3143    2.2229    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892    3.0447   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    1.8649    1.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3966   -0.1247   -1.6151 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6350    2.0368   -0.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61166

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
10 -0.15
11 -0.01
16 0.15
2 -0.28
20 0.15
21 0.15
3 -0.57
4 0.46
5 -0.04
6 0.06
7 0.66
8 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
5 2 5 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0000EEEE00000025

>  <PUBCHEM_MMFF94_ENERGY>
23.4954

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18270955846914866839
15775835 57 17970629580243028013
16945 1 18342175510055314668
19837323 101 18187378596569856185
19973954 147 18335146392506948388
20653085 51 18267034859590675000
21040471 1 17748827397452832954
22802520 49 18263944154117138646
23235687 12 17989214749788350246
23402539 116 18261943171698272550
2748010 2 17471018445843771656
369184 2 12468356877336862551
430814 3 17753062591641774377
5084963 1 16153714223371672746
549884 4 18264206898578174996

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.54
1.68
1.12
0.79
0.46
0.04
0.48
-1.07
-0.62
0.09
-0.16
-0.24
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
426.113

>  <PUBCHEM_SHAPE_VOLUME>
122.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
