23327
 OpenBabel05082101303D

 19 18  0  0  1  0  0  0  0  0999 V2000
   -2.1183    1.6660   -0.3315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298    0.7229    0.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2307   -0.2851   -0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9387   -0.3925   -1.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507   -1.7550   -0.0192 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0745    0.2562    1.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7908   -0.3054   -0.1122 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5245   -0.2332    1.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1738    0.3205   -0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2968    0.0055   -0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049    0.0395    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0947    1.3511    0.9476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571   -0.0730   -1.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342    0.2786    1.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5745   -1.3041    1.3050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0389   -2.2067   -0.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4761   -2.0943   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0124    2.0689   -0.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    0.8764   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  6  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
23327

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.66
16 0.36
17 0.36
18 0.5
19 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
7 0.33
8 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 9 anion
3 2 4 10 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00005B1F00000010

>  <PUBCHEM_MMFF94_ENERGY>
8.8618

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.714

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13470689247728290091
12897270 3 17560805450458237936
12932764 1 17560787832175244587
14325111 11 18336543828725194497
14390081 3 18186800266296583592
15310529 11 18412540994321282430
15775835 57 17895192156043688613
20201158 50 17561085812785224406
20653085 51 18188226311619211400
21040471 1 18339067203674203451
21293036 1 18202562899404651913
23235685 24 17917990589843322112
23552423 10 18045211644578338083
29004967 10 16487251079931325594
3248919 1 16805610252195465675
5084963 1 18130787850027661681

>  <PUBCHEM_SHAPE_MULTIPOLES>
177.34
4.68
1.17
0.98
0.52
0.07
-0.06
-0.95
0.66
-0.61
0.09
0.48
0.04
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
336.999

>  <PUBCHEM_SHAPE_VOLUME>
108.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
