228548
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
   -1.9243   -0.7104    0.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6692    0.8813   -0.7310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5264   -1.1940   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7040   -0.4495   -0.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5026   -0.6083    0.7365 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8444   -0.3240    0.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.1085    0.1163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0792   -0.5775   -0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8080    1.8739    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6120   -1.1460   -1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5313   -1.6485    1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -0.0281    1.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3795    1.1366   -0.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1941    1.5189    1.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7856    1.7103   -0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2033    0.4505   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9541   -0.8436    0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0225   -1.2602   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    1.7775    0.8008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8146    2.8463   -0.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.9001    1.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
228548

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
7
2
24
9
13
29
12
23
5
17
22
15
30
27
10
4
21
26
3
18
25
1
20
16
28
14
6
31
19
8
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
2 -0.56
3 -0.57
4 0.56
5 0.06
6 0.45
7 0.06
8 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
1 3 acceptor

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00037CC400000018

>  <PUBCHEM_MMFF94_ENERGY>
23.8309

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.259

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18272655679528914791
10857977 72 18188483713209061899
12897270 3 18335139791015633310
15310529 11 17917709089355277004
19973954 147 18340205194088154848
20201158 50 18335135440261059866
20711978 1 18411698755782620806
21040471 1 17688301296636102504
23552423 10 18261114032546099954
24536 1 18268974419877588704
29004967 10 18337675333464209731
5084963 1 17603868858299503758

>  <PUBCHEM_SHAPE_MULTIPOLES>
167.61
3.92
1.52
0.77
0.76
0.71
-0.03
-0.92
0.39
-0.17
-0.03
0.03
-0.03
0.12

>  <PUBCHEM_SHAPE_SELFOVERLAP>
306.296

>  <PUBCHEM_SHAPE_VOLUME>
106.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
