109323
 OpenBabel05082101313D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -2.2874    1.7066    0.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7793    0.2634   -0.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6625    0.2843    0.9951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5613   -0.6394    0.7539 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4094   -0.2104   -0.4742 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5675    1.5800   -0.1385 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1070    0.0501   -1.4616 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7537   -0.9036    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1193   -2.1053    0.6115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5189   -1.2199   -0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9737    1.1941   -0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3008    1.3140    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    0.0368    1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1894   -0.5697    1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9643   -0.2003   -1.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0586    1.7725    0.8219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9077    2.4288   -0.3502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3430    1.5600   -0.9123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9114    0.1087   -2.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    0.9016   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7227   -0.9477   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6267   -0.8158   -0.5056 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3305   -1.8879   -0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1285   -0.8952    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2448   -2.3890   -0.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9700   -2.7654    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342   -2.3601    1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1066   -1.4374    0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1248   -2.1611   -1.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2171   -0.8192   -1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1589    1.7303   -1.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  1  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  6  0  0  0
  6 16  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
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109323

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
8
5
6
4
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
31 0.06
5 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 9 hydrophobe
4 2 3 4 5 hydrophobe
4 2 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0001AB0B00000008

>  <PUBCHEM_MMFF94_ENERGY>
53.4366

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.652

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 17988639640777323579
12897270 3 18126562551153531588
12932764 1 18059863903980609624
13839132 238 18410860988036194412
15310529 11 18059289971605927974
15775835 57 18334580092347323309
16945 1 18120364359347382774
17834069 17 15936993910247408399
18511873 20 18197498415924669050
19837323 101 18336560390171842057
19973954 147 18411982498380984772
20653085 51 18270695176733403040
207724 885 17458627766027099674
21028194 46 18041002804166234665
21040471 1 18259710007821368674
21501502 16 18413389860463882780
23235687 12 17775574168712523863
23402539 116 18195511800018310598
23552423 10 18410003308604936691
29004967 10 15985105236175377122
305870 269 18187922811960321906
369184 2 18412547638625042371
5084963 1 17240483623709680531
528862 383 17901950734150628371
8030462 33 18335145340271427614
9939556 21 18342175527287983404

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.91
1.85
1.11
0.47
0.13
0.16
-0.75
0.47
-0.4
-0.32
-0.05
0.01
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
412.075

>  <PUBCHEM_SHAPE_VOLUME>
139.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
