518856
 OpenBabel05082101313D

 23 23  0  0  0  0  0  0  0  0999 V2000
   -0.4963    1.1697    0.2758 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5969   -1.3801   -0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9789    0.2955    0.2925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2563    0.9947    0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280   -1.0398    0.0555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3323   -0.2947   -0.0429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8036   -0.2650   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9234    1.4988   -0.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7384   -2.1155   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959    1.1364   -0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094    1.8439    1.2157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535    0.3213    1.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0732   -0.6571   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2551   -0.9306    0.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1323    0.6718   -1.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8703    1.9942   -0.5092 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2832    2.2174   -1.2681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2794   -3.0738   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4987   -1.8901   -0.7628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.2361    0.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2183    1.5556    0.9627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4837    1.0769   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0337    1.8334   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  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
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
518856

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
12
10
14
7
5
8
11
4
2
6
1
13
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
2 -0.57
3 -0.14
4 0.18
5 0.05
6 0.2
7 0.18
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0007EAC80000000A

>  <PUBCHEM_MMFF94_ENERGY>
7.9803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18411142454306737381
12897270 3 18341895224716233061
12932764 1 17560792260676806481
13380535 21 18411146852485299163
13380535 220 17906458727413569372
13380535 76 18408879672151140426
14325111 11 18410854390792276305
14390081 3 18343015627355041777
15775835 57 18342741823216373385
16945 1 18268985560922384883
170605 34 18187081771395938361
20645476 183 17898018069094981174
20645477 70 18340761538851458111
20653085 51 18043543913156644892
21040471 1 18340480192037684546
21501502 16 18411412904350507407
23235685 24 18336823190493878780
23402655 69 18270948065399770141
23552423 10 18337669711489357499
2748010 2 18411140233930172519
3071541 158 18119810201329108190
5084963 1 18057316189420636859
528862 383 18335412439976969138
63268167 104 18343021060578264321
7364860 26 18272086042158380746

>  <PUBCHEM_SHAPE_MULTIPOLES>
204.66
4.63
1.96
0.73
2.22
0.61
-0.01
-1.93
-0.56
-1.16
-0.1
-0.22
-0.14
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
393.47

>  <PUBCHEM_SHAPE_VOLUME>
128.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
