20836197
 OpenBabel05082101323D

 35 34  0  0  1  0  0  0  0  0999 V2000
    1.4356   -1.8601   -0.6204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456   -0.4885   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7952    0.3632    0.6973 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3706    1.0912   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8605   -1.2367    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043    0.4157   -1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9105   -1.5515   -0.9869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5352    1.3322    1.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5587    0.4787   -0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    2.5398   -0.3766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    1.1085   -0.8208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256   -0.9554    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -1.2372    1.5502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3580   -0.3613    1.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4417   -1.8611    1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5712   -0.5401    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4333   -1.8885   -0.1476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6661    0.8669   -1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0887   -0.1634   -1.9293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9934    1.2171   -0.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2134   -1.1024   -1.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5873   -2.1192   -1.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5511   -2.3124   -0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    2.0691    1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2088    0.7855    2.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8308    1.8720    2.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516    2.6942   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475    2.8906   -1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2527    3.1831    0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8753    2.1660   -0.5550 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    1.0152   -1.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938    0.6186   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -1.8861    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379   -0.3128    2.1246 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051   -1.7260    1.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  1  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20836197

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
7
6
2
5
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.14
11 0.14
12 0.49
13 0.06
3 0.14
4 -0.28
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
8

>  <PUBCHEM_CONFORMER_ID>
013DEF6500000007

>  <PUBCHEM_MMFF94_ENERGY>
55.5126

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
12202030 40 16226346861927475089
12423570 1 13605814055673419813
14817 1 11436534054415599441
15310529 11 17967525817910448055
15775835 57 18045507662160981492
15881359 60 17906732505819571593
16945 1 17846491556254863587
18185500 45 18342457096669578598
20082192 1 18124318203345585632
21501502 16 18187919599694153583
22802520 49 16515963662275897245
23236772 104 18198643183406844784
23419403 2 16682523133833068208
23552423 10 18186802452461109650
241688 4 18196096542620058410
2748010 2 18270687454477157103
353137 74 18269562795911009628
5084963 1 17972046004569744372
528862 383 18193556885751002987
54276843 12 17986128510838202005
63268167 104 18336266829162551940
81228 2 18050556344562043544

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
3.8
2.2
1.37
0.11
0.48
-0.35
-0.79
0.13
-0.43
0.06
0.22
0
-0.62

>  <PUBCHEM_SHAPE_SELFOVERLAP>
501.903

>  <PUBCHEM_SHAPE_VOLUME>
161.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
