6435824
 OpenBabel05082101313D

 24 23  0  0  0  0  0  0  0  0999 V2000
    0.0365   -0.9284    0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7887   -1.7294   -0.6157 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2129   -0.1148    0.3043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007   -0.8233   -0.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    1.3028    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3680   -0.0792   -0.6940 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3095   -0.9256    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    0.2303    0.7535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0012    1.4151    0.1293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2824    1.6524   -1.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289   -0.6744    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2838   -1.8428   -0.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6693   -0.3089   -1.2127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7076    1.7515    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6321    1.9486   -0.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0073    1.3101    1.4452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2475    0.4023   -0.2535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6560   -1.0931   -0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0963    0.4748   -1.5990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5420    0.0851    1.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5133    2.2586    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3419    2.1773   -0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1113    0.7528   -1.7515 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9036    2.3040   -1.7842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435824

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
10 0.14
2 -0.57
20 0.15
21 0.15
4 0.28
7 0.71
8 -0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
006233F000000014

>  <PUBCHEM_MMFF94_ENERGY>
27.9664

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18130504244646925931
12932741 1 17822020800050828651
15775835 57 18202009828045212945
19973954 147 18411705357120955129
21028194 46 18190462859856283648
21040471 1 18123189267007498106
21130352 189 18115020801608563748
230 275 18410294747995250048
23235685 24 18263358247447715860
23552423 10 18342175514682955163
3248919 1 18412259541204569323
5084963 1 18341612568871221659
66348 1 17400077474504536969

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
4.25
1.73
1
2.77
0.13
0.09
0.56
0.35
-0.93
0.26
-0.05
0.22
-0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.885

>  <PUBCHEM_SHAPE_VOLUME>
122.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
