79086
 OpenBabel05082101303D

 19 18  0  0  0  0  0  0  0  0999 V2000
    3.6003   -0.2660   -0.4521 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9718   -0.1374    0.4051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0512   -0.0884    0.1474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1508    1.0576    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1924   -0.0038   -1.3749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5161   -1.4664    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2517    1.0856    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0867   -0.1812    0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0407    0.0422    0.6029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0737    0.9917    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6410    2.0149    0.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    0.9963   -1.6857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9517   -0.7144   -1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2622   -0.2480   -1.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7044   -1.8134   -0.1062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -2.2078    0.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1879   -1.4889    1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2077    1.2190   -1.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7749    1.9622    0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79086

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.55
7 0.25
8 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 3 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000134EE00000004

>  <PUBCHEM_MMFF94_ENERGY>
8.7297

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18333732416406191748
12932741 1 18337100271866628344
12932764 1 17312823784041618816
14128692 85 18189345738941572412
14390081 3 14273458080588825444
15310529 11 16370720413850646659
20211469 26 15051723196954172253
20645464 45 11746934274423434120
20653085 51 16081646647745209940
21293036 1 18259699012604877255
23235685 24 18409730629889767555
29004967 10 18131072657804022624
3248919 1 18412265017424800662
528716 315 18336842956360415758

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
4.79
1.19
0.99
4.62
0.08
0.3
0.9
1.13
-0.5
-0.24
-0.54
0.03
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
289.23

>  <PUBCHEM_SHAPE_VOLUME>
107.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
