98781
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    0.0465   -0.9817   -0.8844 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7566    0.7661    0.3723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    0.6443   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8402   -0.3023    0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -0.8529    0.6663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8151    0.3065    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8077    0.4199   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2479    1.7463    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118    0.7616    1.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1148    1.4515   -0.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4466    0.7393   -1.7649 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3552   -0.3435   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909   -0.0692    1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4509   -1.2971    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4460   -1.7778    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2085   -0.7909    1.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6773    1.0973    1.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4571    1.2886   -0.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0013   -0.3431   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  2  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
M  END
>  <PUBCHEM_COMPOUND_CID>
98781

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
12
11
8
3
17
5
15
4
2
7
14
13
6
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.46
17 0.15
18 0.15
19 0.15
3 0.23
5 0.37
6 -0.29
7 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 hydrophobe
1 7 hydrophobe
5 1 2 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
000181DD00000010

>  <PUBCHEM_MMFF94_ENERGY>
7.9218

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 12679467473319360984
14390081 3 17203333277833612937
16714656 1 12757144679903069440
20651381 17 18060132133130499287
21040471 1 18059869392748444894
24536 1 18125753207658704457
29004967 10 12179843922280603836
5084963 1 18335704965867414129

>  <PUBCHEM_SHAPE_MULTIPOLES>
147.91
3.94
1.09
1.01
0.01
0.21
0.05
-0.79
-0.36
0.07
0.08
-0.02
0.06
0.01

>  <PUBCHEM_SHAPE_SELFOVERLAP>
247.956

>  <PUBCHEM_SHAPE_VOLUME>
100.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
