12178
 OpenBabel01122615033D

 21 20  0  0  1  0  0  0  0  0999 V2000
    0.4081    1.8296   -0.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6396    0.4794    0.2978 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5318   -0.3801   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9921    0.0367   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8810    0.1250    0.3288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040   -1.3671    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0310   -0.7236   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6724    0.4634    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -1.4212    0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5568   -0.3648   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9765    0.1102   -1.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7646    0.7435    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471    1.1635    0.0212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837    0.1059    1.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.1240   -0.2969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4209   -1.5766   -0.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3887   -1.4773    1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0751   -0.6974   -1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9227   -1.7663    0.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9837   -0.3492    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1297    2.3723    0.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  1  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12178

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
28
7
21
6
14
17
26
25
16
23
15
10
12
20
1
4
22
2
24
9
18
5
11
8
19
13
27

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
21 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00002F9200000003

>  <PUBCHEM_MMFF94_ENERGY>
1.5316

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932741 1 17458625691731897683
20651381 32 18260822687871699863
23552423 10 18115595824820769934
23552449 11 18131627915318081448
29004967 10 18335423478005775736
5460574 1 8286206041241003307

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.07
1.37
0.66
1.64
0.35
-0.01
-1.83
0.11
-0.54
0.02
0.01
-0.02
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
239.206

>  <PUBCHEM_SHAPE_VOLUME>
92.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$