518791
 OpenBabel05082101313D

 19 18  0  0  0  0  0  0  0  0999 V2000
   -3.2539   -0.2526    0.3428 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6341    0.0993    0.9512 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0975   -1.2528   -0.8437 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3884    1.1346    0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2433    0.5215   -0.7765 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7928   -0.5967    0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5807   -0.4207    0.6620 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6176   -0.4502   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    1.2176   -0.6037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7155    1.9050   -0.0795 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0230    1.5912    1.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368    1.2205   -1.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083   -0.4150   -0.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683    0.3254   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7024   -0.2401    1.7251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4612   -0.5983   -1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6235    1.0229   -1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0550    2.0573   -0.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7376    1.4919   -0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  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
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  3  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518791

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.33
15 0.15
16 0.15
2 -0.43
3 -0.57
4 0.28
6 0.71
7 -0.14
8 -0.05
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 9 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>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0007EA870000001E

>  <PUBCHEM_MMFF94_ENERGY>
24.4723

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18040158422133294701
12897270 3 17775286079581064481
12932764 1 18201714081055506435
14325111 11 18186517709304495723
14390081 3 18333728005633060281
170605 34 18334294275200569155
177051 138 9799683810134271501
18342897 55 17418085550953599309
20281407 28 10303824188951303313
21293036 1 17060618931927364137
22485316 2 12175627256475380805
3248919 1 17917426485018685827
8030462 33 16917349199827142011

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.33
6.25
1.19
0.93
2.42
0.24
0.02
2.67
0.74
0.24
0.14
-0.3
-0.04
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
316.786

>  <PUBCHEM_SHAPE_VOLUME>
116.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
