64813
 OpenBabel05082101303D

 27 27  0  0  1  0  0  0  0  0999 V2000
   -3.5362    0.7031   -0.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3287    2.0487    0.6549 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7587   -1.2447   -0.1674 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8248   -0.1432   -0.2879 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3429   -0.7236   -0.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469   -0.6992   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6404   -1.4154    0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0503    0.4378   -0.8741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5998    0.8646    0.8265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9494   -0.9338    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588    0.9196   -0.8823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2587    0.2338   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5085   -0.0478    0.5250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -1.9558   -0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -1.8025    0.7632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361    0.3848   -1.2438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9812    0.1101   -0.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4186   -1.3972   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4360   -1.2266    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4091   -2.3266    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803    0.9871   -1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6987    0.4632    1.8510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6765   -1.5159    1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959    1.8252   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2829   -0.0691    1.5966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6350   -1.0524    0.1072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4671    0.4687    0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  6  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
64813

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
16
5
18
4
23
17
19
14
15
21
24
9
6
11
7
10
12
20
3
13
8
25
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 0.28
2 -0.57
20 0.15
21 0.15
22 0.06
23 0.15
24 0.15
3 0.14
4 0.06
5 -0.14
7 -0.15
8 -0.15
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000FD2D00000010

>  <PUBCHEM_MMFF94_ENERGY>
41.5359

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410569600005971492
10857977 72 17748827423254200679
11132069 177 18334286608720842933
11471102 20 18344144782952368868
12119455 92 18202560653137009727
12932764 1 18187633704790043222
13581323 91 17458623402139821374
15219456 202 18340205297098512482
15775835 57 18186801361787505394
16945 1 18338783542390294998
18175812 5 18411139168498669430
18186145 218 18272364261343951413
19026448 5 17346876758744480279
20201158 50 18413108334047888806
20528008 55 18335699451234946575
21119208 17 16271927095092835814
21501502 16 18198052780217529118
22485316 2 11530482246489473081
23402539 116 18335697230979688351
23532345 42 17749388204222906589
53812653 166 18334576828282772698
6333449 129 18408318912857938839
69090 78 18341890809948951311
7364860 26 18191299369262552642
81228 2 17755011231041471042

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.04
1.46
0.89
1.6
0.21
0
0.3
-0.82
-0.6
-0.22
-0.08
0.16
0.7

>  <PUBCHEM_SHAPE_SELFOVERLAP>
520.919

>  <PUBCHEM_SHAPE_VOLUME>
149.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
