10909860
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    0.3451    2.3163    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776   -0.5841   -0.3145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0084    1.3357   -0.9094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291   -0.5233   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    0.4649    0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.4750    0.2119 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4832    0.1898   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6679   -1.4992    0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434    0.7677   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0827   -1.3464   -0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -2.5965    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -1.1787   -0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6462   -0.0893    1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9395    1.0248    1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6311    2.0957   -0.5456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9984   -0.5315   -1.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2364    0.8764   -0.9348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8018    0.7605   -1.9742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4962   -0.9710    0.9859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -2.2202   -0.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287   -2.0647    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8862    3.0084    0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.6168   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8668   -0.7636    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -3.2124    0.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315   -2.3354    1.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0103   -3.1907    0.1337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  6  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10909860

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
33
29
28
5
7
20
11
13
10
16
42
24
22
32
15
23
14
34
37
38
36
40
18
4
27
9
35
8
6
41
12
3
26
25
21
30
17
31
39
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
10 0.28
2 -0.43
22 0.4
3 -0.57
6 0.34
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 3 acceptor
3 4 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00A678A400000021

>  <PUBCHEM_MMFF94_ENERGY>
21.627

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18188490168407842060
18185500 45 18342464724494663879
20201158 50 18261106370319519935
20711985 344 17771082496156664989
20871998 184 17256817689495311450
22802520 49 17822006480687658877
23419403 2 17186656911908169924
23552423 10 18334869298159346895
54338 74 17903349308292815946
81228 2 17836641920766436378

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.52
2.49
1.09
0.64
0.23
-0.02
2.08
-0.64
-1.17
0.76
0.33
-0.32
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.858

>  <PUBCHEM_SHAPE_VOLUME>
131.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
