106673
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
   -5.3939   -0.3162   -0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -0.8597    0.5567 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7270    0.3884   -1.1853 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0031    0.4342   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840    0.3795    0.6715 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5524   -0.4306    0.9501 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2225   -1.0410   -0.9583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5487    1.1858   -0.5912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2977    0.0107    0.7144 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3525    1.9002    0.0489 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466   -0.1753   -0.9497 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4229   -1.6414    1.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696    1.2734    0.7556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6706   -0.8745   -0.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6562    0.9304    0.7438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1587   -1.2114   -0.4917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0221    0.0477   -0.4466 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7515   -1.7333    1.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9297    0.6352   -2.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    0.9574    1.5729 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5192    0.1918    1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3555   -1.2657   -1.5665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9645   -1.8003   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    2.2220   -0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2508    1.2461   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4834   -0.5626    1.6332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6271    2.3603    0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171    2.5082   -0.8601 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3202    1.9593    0.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167    0.4097   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0922   -1.1991   -1.3008 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182   -0.1622   -0.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0128   -2.1595    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4651   -2.3768    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -1.3387    1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641    1.9303   -0.0969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9418    1.8519    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1651   -1.8430   -0.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665   -0.3977   -1.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9290    0.4235    1.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2543    1.8496    0.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -1.8010   -1.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4021   -1.8546    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8999    0.6180   -1.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6105   -0.8738   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 45  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
  2 18  1  1  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  6  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 20  1  1  0  0  0
  6 12  1  0  0  0  0
  6 21  1  1  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
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  1  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 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  6  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106673

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
17 0.28
45 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 4 10 11 hydrophobe
6 9 13 14 15 16 17 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
0001A0B100000011

>  <PUBCHEM_MMFF94_ENERGY>
72.959

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 17312823762408422778
11578080 2 18046874213212444805
12236239 1 18409730651153574851
12670546 56 18408036299524880153
12932764 1 18260831475343210268
13134695 92 17603862295615843148
13296908 3 15697998522458125873
13533116 47 18113614552328611675
13538477 17 18411696625204886142
13571099 22 17240484684719447194
13581323 91 18131066004894412699
13675066 3 17313101943208572845
13760787 19 18334294305186641047
14115302 16 18342177808216343599
14144814 61 18410295800436226433
14289901 80 17561089089808192089
14993402 34 18409452491965489406
15219456 202 15769771338452154683
15375358 24 16558743499649917235
15775835 57 18333734627939822277
16945 1 18340201865630652420
17349148 13 18273210885418801287
1813 80 17970909947746274218
18175812 5 15913324701871877328
18186145 218 18261111884956827124
200 152 18260264144834149481
20279233 1 16200429165437585943
20645477 70 17313097510596991842
21267235 1 18271818925157113999
21452121 103 17917422177367149664
2255824 54 18259989284186273874
22854114 111 18259985976523567808
22892500 29 17894348912619693492
23048698 100 18186800270760135235
23402539 116 18059575750219393109
23402655 69 18040432166406054565
23557571 272 17131843027580050785
23559900 14 17560246812583332374
296302 2 16443070529684759172
4047638 21 18408042935270256560
474 4 18043253646271408476
5104073 3 18413390943017077971
5374978 207 18060413629661168059
74978 22 18114189682402796755
77492 1 18408886226344801307
9709674 26 17988656172317702839
9981440 41 17402610144206029392

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
8.5
1.51
1.17
6.16
0.17
-0.04
-0.23
0.55
-0.71
-0.17
-0.55
-0.16
-0.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
722.79

>  <PUBCHEM_SHAPE_VOLUME>
199.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
