1549236
 OpenBabel05082101313D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.9441   -0.2510    0.5336 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1924   -1.3468   -0.4338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0859    0.1378    0.0112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4154    0.3108    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    1.2307   -0.1286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926   -0.8096    0.1919 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776    1.0464   -0.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7288   -0.3183   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651   -0.8805    0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8378    1.3072   -0.0582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5436    2.2407   -0.1957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9034   -1.7856    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9995   -0.6599    1.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0611   -0.8332   -0.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8599    1.8861   -0.2297 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3555   -1.1365    0.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549236

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
3
6
2
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.15
11 0.15
15 0.15
16 0.5
2 -0.57
3 -0.15
4 -0.29
5 -0.15
6 0.14
7 -0.14
8 0.71
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
3 1 2 8 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A3B400000003

>  <PUBCHEM_MMFF94_ENERGY>
16.3385

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18340757187252748792
14390081 3 9079115540518915143
20201158 50 18334576845589404915
23552423 10 18115598040881242581
23552449 11 18335136526856371113
29004967 10 18411982438087782448

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
4.63
1.24
0.65
2.18
0.04
0
-1.46
-0.61
-0.18
0.1
-0.06
-0.02
0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
288.773

>  <PUBCHEM_SHAPE_VOLUME>
94.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
