90984
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.6871   -0.5426   -0.8939 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.3121    0.3281   -0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048    0.1351   -0.9560 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0696   -1.1500    0.3207 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5007   -1.3405   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798    0.3297   -0.1071 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0178   -1.3461    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0366   -0.1984    1.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6356    0.6298   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1540    1.3352    1.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6459    1.8197   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0301    0.6739   -1.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643   -1.7466    0.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2496   -1.4938   -1.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -2.1304   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313   -1.3785    2.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5161   -2.3116    1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9795   -0.6076    1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.5851    2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4726    0.4892   -0.0829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8352   -0.0149   -1.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703    1.6610   -1.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9169    0.9572    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.7408    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6413    2.2498    0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159    2.3518   -0.9705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7315    1.9689    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2657    2.3572    0.8001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3305   -1.7870   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  1  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  1  1  6  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
90984

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
29 0.18
6 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001636800000003

>  <PUBCHEM_MMFF94_ENERGY>
68.724

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17677336141944873270
12423570 1 17270855553678626128
12897270 3 18201148936294506901
13024252 1 17533215503876888868
137420 1 11897448688639215435
15557651 10 18127154028353702888
16945 1 18340199786375942187
20653085 51 18059307529664686676
20653091 64 18044643209713880507
21040471 1 17241912915837608635
21922407 69 18115292372517342321
23211744 25 18411136930962938057
23235685 24 17894634776868312181
369184 2 17531817990317511364
5084963 1 18114728374407310572
528886 8 17417822681601193560
68250623 7 18265892467115086262

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.22
2.89
1.61
1.38
0.45
0.23
-0.27
0.5
0.94
0.08
-0.15
0.02
-0.3
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.236

>  <PUBCHEM_SHAPE_VOLUME>
135.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
