33960
 OpenBabel05082101303D

 26 26  0  0  0  0  0  0  0  0999 V2000
    1.0533    0.5708   -0.9299 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9864   -0.5259   -1.4073 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4048    1.3259    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696   -0.0989   -0.4144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    1.7718   -0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -1.1162    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    0.9552    0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1506   -2.5368   -0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2234    0.5975    1.3250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3521   -0.1909    1.7239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1440   -0.1820   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730   -0.5704    0.8342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4753    1.4205    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1599    2.0086   -0.3950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8013   -0.1615   -1.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7775   -0.3330   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8672    2.8237   -0.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0340    1.7248   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8011   -1.0416   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7139   -1.0673    1.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4146   -3.2490    0.1393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1961   -2.6523   -1.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1290   -2.8048    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4789    0.8985    2.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4394   -0.4705    2.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1296   -1.1663    1.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
33960

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 -0.15
11 0.71
12 -0.14
2 -0.57
24 0.15
25 0.15
26 0.15
5 0.14
7 -0.06
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 1 7 9 10 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000084A800000024

>  <PUBCHEM_MMFF94_ENERGY>
31.4934

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 16415470571460887618
12202030 40 17775284984195904327
12716758 59 18198903621654669497
12932764 1 18041279876617227412
14128692 85 18337117876763455916
14817 1 11004846440443893851
15310529 11 16660363636922406837
15775835 57 17313110704736200221
16945 1 18337668624783406449
17834069 17 15911058745840619051
20201158 50 17632292328793487142
20645476 183 17676206836550808575
20711983 138 17560809792295692827
20711985 344 18410571799503740407
232386 152 18189313771468515490
23552423 10 17898007078062829901
568465 68 17203606008278306470

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.19
1.89
1.32
0.14
0.71
-0.23
1.2
0.9
-1.79
0.21
1.06
0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.619

>  <PUBCHEM_SHAPE_VOLUME>
137.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
