525032
 OpenBabel05082101313D

 51 50  0  0  0  0  0  0  0  0999 V2000
    3.8328   -0.9655   -1.4284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3289   -0.9113   -1.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0336   -1.4924   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6700    0.0548    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -1.5547   -0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1990    1.4878   -0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6805   -2.1024    0.6796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7926   -0.2026    0.4239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2989   -0.2392    0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    2.4360    0.9386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1908   -1.5778    0.7359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8337    1.1585   -0.1826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -2.1803    0.3562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7239   -1.5143    1.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3284    1.1764   -0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0528    3.8690    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8590    2.5582   -0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6871   -1.6457   -2.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4529    0.0076   -1.7541 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6914   -1.9136   -0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8695   -0.6046   -2.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3934   -2.4941    0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910   -0.8546    0.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2617   -0.3103    0.9797 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.0599    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653   -0.5462   -0.7310 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3406   -2.1721   -1.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    1.5108   -0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6767    1.8683   -1.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8516   -1.4829    1.5684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292   -3.1116    0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6046    0.4748    1.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740    0.2265   -0.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8279   -0.6447    1.0110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4959   -0.9123   -0.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5688    2.4301    1.1483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9907    2.0684    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3817   -2.2543   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7033   -2.0067    1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2783    1.5692   -1.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6447    1.8247    0.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0728   -2.8159   -0.4766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4292   -0.8878    1.8802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5232    0.5020   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8912    0.7854    0.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    3.9200    0.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2877    4.5003    1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    4.2822   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9294    2.5100   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7150    3.2524   -0.0236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3453    2.9641   -1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 10  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 13  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 16  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 15  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  3  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 17  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 16 48  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
525032

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
11 0.14
13 -0.29
14 -0.29
42 0.15
43 0.15
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 16 hydrophobe
1 17 hydrophobe
3 8 11 14 hydrophobe
3 9 12 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
000802E80000000C

>  <PUBCHEM_MMFF94_ENERGY>
-2.4152

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.31

>  <PUBCHEM_SHAPE_FINGERPRINT>
11386260 185 18131358484242214892
12623949 98 7925639916696264226
12778500 126 17968085422922908712
14123256 34 11599997757154843399
14251740 57 9943811092827451218
14251764 30 8430316831333846759
14556957 393 16916797257917417529
14598715 104 17603858954817388197
14739800 52 18114454578853406563
18335252 114 18202289074635276790
20281389 69 18114185203258647003
20526848 3 17968105170887447879
20715895 44 18411419540301651456
22765269 38 18413389860453495786
2748736 6 18336540603231492717
2838139 119 18411134731892476119
2916195 48 18336269036654897291
465052 167 8502654801121882650
5104073 3 15430895360834053626
5312510 48 18342459261491669904
59682541 35 18041013826186317267
59682541 52 17060054830706436266
60123966 16 17988657302531970110

>  <PUBCHEM_SHAPE_MULTIPOLES>
349.85
22.71
3.73
1.11
27.18
3.52
0.12
22.64
4.74
-3.28
-0.81
-0.6
-0.06
3.91

>  <PUBCHEM_SHAPE_SELFOVERLAP>
627.761

>  <PUBCHEM_SHAPE_VOLUME>
224.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
