1551245
 OpenBabel05082101313D

 26 25  0  0  0  0  0  0  0  0999 V2000
    0.1937    2.7726    0.4921 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -0.5697    1.2220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.4142    1.4448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5998   -0.1697   -0.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1392   -0.6893    1.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6890   -0.5923   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3670   -1.1624   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.1518   -0.5121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0286   -1.2490   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1376    0.9648   -0.7827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032    1.9573   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3341    0.3225    1.8600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522   -1.1296    1.5777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0413   -1.6624    2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1975   -2.3783    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6469   -0.1801    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3384   -0.9193   -2.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -2.1744   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4164   -1.1751   -0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7037   -0.5319   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.9329   -1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3780    0.6327    0.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.5119   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2450   -1.9626   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7841   -1.8430   -1.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3350    1.1669   -1.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1551245

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.56
10 -0.09
11 0.49
16 0.15
2 0.14
26 0.15
3 0.14
4 -0.28
5 -0.29
6 -0.28
7 0.14
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 6 8 9 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0017AB8D00000017

>  <PUBCHEM_MMFF94_ENERGY>
16.0063

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.306

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 18337113487391379329
12423570 1 17408765119649552043
12897270 3 18272646822973852958
13024252 1 17749688314878072270
14817 1 8022929455038340952
15775835 57 17320147411687288724
16945 1 18193822950290051643
18185500 45 17392740484930370179
19837323 101 17766850428640981296
20711978 78 17619386471981667459
21922407 69 17971458611920433730
22802520 49 17980225001217977942
23211744 25 18041826398557715531
23235687 12 17988366953419887966
430814 3 16742880725976870852
4369600 1 18334283275757662547
44249140 249 17560800961916753038
5084963 1 17918268736495055366
535629 181 18410012100423785479

>  <PUBCHEM_SHAPE_MULTIPOLES>
221.39
2.98
2.16
1.43
1.14
1.81
0.09
-0.64
-0.96
-0.29
0.33
-0.15
-0.61
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
419.678

>  <PUBCHEM_SHAPE_VOLUME>
134.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
