70792
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.2945    0.5621   -0.6729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6810    1.7550    0.7321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    1.1318   -0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0868    0.8386   -1.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0875    0.5605    1.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8822   -0.4067   -0.6242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3021   -0.9568    1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9984   -1.4701    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4475    0.7766    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4064   -0.3805   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1813   -1.4447    0.8825 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2371   -0.9659   -1.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7544    2.2196   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    0.7204   -2.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7747    1.6929   -1.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9741    1.0353    1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2632    0.7939    1.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3963   -0.8155   -1.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -0.1190    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -1.2065    2.1422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3734   -1.4976    1.4337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901   -2.3600    0.2538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2417   -1.7898   -0.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4196    0.0299   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0894   -2.0475    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3867   -2.1401    0.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9481   -1.0066    1.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0189   -1.7078   -1.7807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3179   -0.1859   -2.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2716   -1.4672   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 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
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
70792

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
3 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 10 11 12 hydrophobe
6 3 4 5 6 7 8 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>
0001148800000014

>  <PUBCHEM_MMFF94_ENERGY>
23.4282

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12679179453250217637
12716758 59 18114165429065419493
12897270 3 17313967306040950118
12932764 1 18334299759868550709
15775835 57 18114463357655711215
16945 1 18268423547377374589
17357990 137 15069167983873525549
17990270 104 18202284693066826270
20201158 50 18412538821031030918
20645476 183 15357690890516767307
20653085 51 15357695249950712103
20711985 344 17909562653213180940
21028194 46 8142089745005530431
21922407 69 17131282362205982176
22802520 49 17676211255718481545
232386 152 18189045417991693538
23552423 10 18114184189181751725
23559900 14 18117824509853951506
2748010 2 18117002293302758587
369184 2 14979668849942986359
5084963 1 17096358450014034245
8030462 33 17895200982354131374

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
4.11
1.62
1.37
0.31
0.05
0.08
1.01
0.93
0.13
-0.27
0.15
0.14
0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.703

>  <PUBCHEM_SHAPE_VOLUME>
140.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
