15450
 OpenBabel05082101303D

 27 26  0  0  0  0  0  0  0  0999 V2000
    3.3458   -1.3158   -0.1978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9270    0.2640   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2703   -0.4520   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2602    0.8645    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0359    1.6174    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.6983   -0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2653    0.5173    0.1716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1225   -1.6973    0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3936   -0.4964    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546   -0.4609   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0823    1.0636   -1.4456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397    1.5950    0.9881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973    0.1016    1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -0.7604   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4397    2.0364    1.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296    2.4606   -0.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9913    1.2679   -0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7500    0.3676   -1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3305    1.4515   -0.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0030    0.7564    1.2070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2662    0.0717    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8061   -1.4498    1.4196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0768   -2.2304    0.4722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -2.3860   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5250   -1.1265    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8233   -0.1754    1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9425   -1.6225   -1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15450

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
9
8
6
7
12
3
10
11
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
27 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 3 7 8 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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>
00003C5A00000009

>  <PUBCHEM_MMFF94_ENERGY>
6.8195

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18272089383405612425
12932764 1 17630611330397268597
14128692 85 18334297573967528500
15310529 11 18268430324762142077
18511873 20 18342740685150091513
20201158 50 18410571760506559134
20711983 138 18272369737306084122
207724 885 18408045108882722849
21293036 1 13118292463985608180
22082395 3 18410011013960895049
23552423 10 18116150154700877789
29004967 10 18268988855020246432
3248919 1 18189885594924629213

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
5.23
1.6
0.8
0.47
0.28
0.02
1.63
0.02
0.27
-0.18
-0.06
-0.02
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
317.33

>  <PUBCHEM_SHAPE_VOLUME>
117.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
