66823518
 OpenBabel05082101323D

 42 42  0  0  1  0  0  0  0  0999 V2000
   -0.9124    0.3621    1.8131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.8114   -0.0122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9521    1.5388   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8402    1.9745   -1.1621 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035    0.5466   -0.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817    2.9340   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216   -0.3777    0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3404    0.6682   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7650    2.5225    0.8074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -1.7703   -0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7399   -1.3042    0.9541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2844    1.0957    0.8961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9628   -2.3897    0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -0.9625   -0.6362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269   -2.0867    0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7067   -1.9400   -0.4933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8469   -1.1074    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071    1.0901    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5180    2.4134    0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3150    1.0867   -1.5324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2828    2.4558   -2.0431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6577    1.1174   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3844   -0.0534   -1.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9978    3.0750   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2879    3.9186   -0.4247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2066    1.3130    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9898    0.8855   -1.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2216    0.2408    0.7809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3355   -0.9934   -0.4603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5919    3.1922    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0040    2.6517    1.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5624   -1.3798   -1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2957   -2.7324   -0.8971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4171   -1.8209    1.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0612   -0.7278    1.5913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7013   -3.1751    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166   -2.8738   -0.5357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1535   -0.6840   -1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8893   -0.3275   -0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5133   -1.9964   -0.5582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6447   -2.5166    1.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8118   -1.5485   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
66823518

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
36
19
11
30
26
8
33
27
18
6
25
3
32
10
40
4
29
28
24
22
38
12
37
17
34
41
35
23
20
16
39
31
13
5
2
21
9
7
14
15

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
12 0.45
13 0.14
15 -0.29
16 -0.29
41 0.15
42 0.15
8 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 1 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
3

>  <PUBCHEM_CONFORMER_ID>
03FBA55E00000013

>  <PUBCHEM_MMFF94_ENERGY>
18.5966

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18340772546250926084
1420 336 18196380440243173590
14251711 518 18196655318213583550
14251757 17 17534034416791038773
15775835 57 18270409269682629008
21249577 28 18411418444446810710
23388829 49 18410862044344908988
23419403 2 17628035088538168761
23557571 272 17489586766270055871
23559900 14 17840875389075402736
2748010 2 14594619272279029735
2803657 2 18196671776354006384
2897 32 18193841663478241724
44154327 71 18338811004474378601
484985 159 15511613490395448490
537710 114 18342173388716302635
59345606 92 18410297994906051916

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.36
3.39
1.15
0.66
1.02
-0.23
-2.2
0.57
-0.31
0.27
0.01
0.28
-0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.942

>  <PUBCHEM_SHAPE_VOLUME>
196.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
