12571
 OpenBabel05082101303D

 23 22  0  0  0  0  0  0  0  0999 V2000
   -0.3255   -0.5176    0.6353 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -1.8360    0.0984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6643    0.5914    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3318   -1.0664   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059    0.0648   -0.7411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -0.7396    0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5052    1.0282   -1.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    1.6505    0.9840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8768    0.8246    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.4361    0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9236   -1.7757    0.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8880   -1.6108   -1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118    0.7705   -1.3273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727   -0.3475   -1.4063 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081    1.9205   -1.6199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.2666   -1.6685 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8351    0.2385   -2.1040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7474    2.5456    0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031    1.2887    2.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1020    1.9644    0.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1489    1.3033    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5232    1.6091   -0.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992    0.1569    0.9936 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  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
M  END
>  <PUBCHEM_COMPOUND_CID>
12571

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.06
4 0.28
6 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 hydrophobe
3 3 7 8 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000311B00000018

>  <PUBCHEM_MMFF94_ENERGY>
15.9466

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15864084169434545685
12897270 3 18126557049580143199
14390081 3 18271238434620500801
15775835 57 18341616997156973217
20653085 51 17026875023451250116
21040471 1 18119526789311655754
23211744 41 17341523412369206680
23235685 24 18040717021168709661
23552449 1 16683149177014199832
24536 1 17822566226321300287
5084963 1 17678438977840088242

>  <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.42
1.66
1.08
2.46
0.23
-0.27
-0.9
-0.25
-0.6
0.27
-0.32
-0.37
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.855

>  <PUBCHEM_SHAPE_VOLUME>
111.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
