26333
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
   -0.1442   -1.0251    0.0053 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4708   -0.0112    0.0172 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4271    0.4614   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0763    1.2033   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229    0.2875   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368   -0.5287   -1.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6133   -0.2792    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3924    0.7967   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6586    2.2631   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9343   -1.8330    0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186   -1.3350    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    1.2153   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0410    1.8796    0.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0218    1.8193   -0.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665   -1.5345   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0520   -0.1483   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5978   -0.6631   -1.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6549   -0.6128    1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9998   -1.1728    1.4048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4257    0.3869    2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2313    2.7491    0.8498 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    2.4624   -0.0281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2446    2.7198   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7321   -2.8968    0.0497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0846   -1.9849    0.0604 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  2 11  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
26333

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
10 0.16
11 0.16
2 -0.62
24 0.15
25 0.15
4 0.14
5 0.17
8 0.17
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000066DD00000003

>  <PUBCHEM_MMFF94_ENERGY>
32.0248

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.301

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9534952290526936613
12897270 3 18408877451879622477
12932741 1 17676203576501572525
12932764 1 18131072627676194721
13380535 76 18195801002163523320
14128692 85 18130498661020727086
15775835 57 18130792295239925577
16945 1 18410292514622773038
17990270 104 18336828580656541483
20201158 50 18260829254892591099
21040471 1 18122062271820912212
23552423 10 18411975871272554645
241688 4 17978228258015878440
2748010 2 18048885392072802678
29004967 10 18335144128847998490
5084963 1 18131060554427985217
63268167 104 18412822477861456489
81228 2 17472698023096464472

>  <PUBCHEM_SHAPE_MULTIPOLES>
216.41
3.97
1.91
0.9
1.35
0.36
-0.03
-0.23
-0.07
-1.32
0.03
0.76
-0.12
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
437.172

>  <PUBCHEM_SHAPE_VOLUME>
126.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
