5318042
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.4781   -0.4238    0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2290   -0.5642   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3335    0.4919   -0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1032    0.0548   -0.4458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6805   -0.1272    0.2486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1700   -0.0286    0.3627 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4917    0.5972    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1946   -1.1049    0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571   -1.3037   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4068    1.0036   -1.0578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924    1.2551    0.6597 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1884    0.5906   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4564    0.6443    0.2746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9682   -0.8735   -0.4987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6532   -0.6143    1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874   -0.5667    1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966    1.1412   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657    1.2959    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2545   -1.0106   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318042

>  <PUBCHEM_CONFORMER_RMSD>
0.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
12 0.15
16 0.15
19 0.4
2 0.14
4 -0.29
6 -0.29
7 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
0051259A00000003

>  <PUBCHEM_MMFF94_ENERGY>
-1.1422

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 9583518715663567051
12932764 1 17385991901554940294
14325111 11 18342175583122564719
14390081 3 17561080310984839825
29004967 10 14634866435678339125
5460574 1 18272931630686851460

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.05
0.76
0.67
0.3
0.02
0
-0.05
-0.53
-0.02
0.01
0.05
0
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
241.815

>  <PUBCHEM_SHAPE_VOLUME>
91.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
