8067
 OpenBabel05082101303D

 18 17  0  0  0  0  0  0  0  0999 V2000
   -2.4587   -0.6482   -0.3128 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4288   -0.4697    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3631    0.8223    0.7025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3394   -0.7721   -0.2692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684    0.7071   -0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3220    0.3605   -0.5205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -1.3304    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0492   -0.3390    1.8170 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2995    1.6876    0.5970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679    1.0212    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -1.6783   -0.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7756   -0.9997   -1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    0.5770   -1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427    1.6343   -0.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8329    1.2404   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8392    0.6556    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0813    0.0366   -1.2404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -1.6513   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  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 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
M  END
>  <PUBCHEM_COMPOUND_CID>
8067

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
18 0.18
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
00001F8300000011

>  <PUBCHEM_MMFF94_ENERGY>
3.3025

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18260829306221052791
139733 1 14490479651055724209
14390081 3 14779536877511266135
16714656 1 18273496788401279583
20096714 4 17023472927983800600
20651381 17 15140954092991554860
23552449 1 14057589910361389351
24536 1 18056185882708439316
29004967 10 16988839488382248226

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
3.26
1.05
0.96
0.34
0.02
-0.12
-0.48
0.94
0.14
-0.01
-0.07
0.03
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
209.429

>  <PUBCHEM_SHAPE_VOLUME>
87.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
