11614
 OpenBabel05082101303D

 17 16  0  0  0  0  0  0  0  0999 V2000
    1.3343   -0.6877    0.5725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3855    1.3428   -0.5387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9190   -1.0582   -0.1476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    0.4225   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5550   -1.2620   -0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7561    0.6224    0.2282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6751    0.6202    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1535   -1.5427    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5274   -1.5421   -0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265    0.9382   -0.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7476    0.9040    0.7790 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7807   -2.3332   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185   -0.8544   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3661    0.1941   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0474    0.1484    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9895    1.6896    0.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709    0.9420    1.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  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
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11614

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
17 0.06
2 -0.57
5 0.28
7 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00002D5E0000000F

>  <PUBCHEM_MMFF94_ENERGY>
6.9313

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18059852874626153281
20096714 4 18411135861405330922
21040471 1 18342736359695940195
24536 1 18339067280846464527

>  <PUBCHEM_SHAPE_MULTIPOLES>
132.32
3.04
1.41
0.73
1.71
0.15
0
-1.08
0.32
-0.33
-0.18
-0.12
-0.02
-0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
235.877

>  <PUBCHEM_SHAPE_VOLUME>
85.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
