18539814
 OpenBabel05082101323D

 26 26  0  0  1  0  0  0  0  0999 V2000
    0.0282    1.2264    0.5750 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9109   -1.1620   -0.3274 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4882    0.3700   -0.0291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4644   -1.1075    0.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -0.2075    0.7018 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2798   -1.9188   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5615    0.5153   -1.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6965    1.0717    0.6067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.2815    0.5552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8162    0.9308   -0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3937   -1.6115    0.1056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4491   -1.1600    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0358   -0.6788    1.6853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0607   -2.7536    0.5442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5386   -2.3572   -1.1012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6364    1.5671   -1.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6894    0.0886   -2.0619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4478    0.0033   -1.9478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7455    2.1316    0.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6325    0.6074    0.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748    1.0079    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2617   -0.5782    0.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8524    0.9775    1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3070    1.8931   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8862    1.1330   -0.9211 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5147    0.2845   -1.6274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  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  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  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
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
18539814

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
6
5
7
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.46
2 -0.56
3 0.23
5 0.51
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
3 3 7 8 hydrophobe
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
011AE52600000006

>  <PUBCHEM_MMFF94_ENERGY>
25.593

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17258779746277674091
10857977 72 16951713323451677217
11031198 65 18131075891851092777
12423570 1 14900907353064112931
12932764 1 17458621220639358960
13024252 1 14851875993401195073
15310529 11 17167856469837574424
15775835 57 17968105265033979924
16945 1 18267868478420130579
19837323 101 18131353028752592139
20645464 45 17845363504954450008
20653085 51 18115326573590015708
21028194 46 18410005516244273280
21040471 1 18342171159253535010
21922407 69 16299206047144474089
22802520 49 17845393110190284396
23211744 41 17531526464890364449
23235685 24 18412543189012738497
23235687 12 17967814937770735376
23552423 10 18124877850390041419
241688 4 16682600988626212643
2748010 2 18341056241509769071
369184 2 16298380279552386104
5084963 1 18114166575447050314
528862 383 18265052418830300203
528886 8 18342175548678521552

>  <PUBCHEM_SHAPE_MULTIPOLES>
203.78
3.71
1.64
1.11
1.47
0.61
0.33
-1.39
0.12
-0.33
-0.03
-0.17
-0.24
-0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
378.524

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
