7958
 OpenBabel05082101303D

 28 27  0  0  0  0  0  0  0  0999 V2000
    0.0201    1.4410    0.2809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540    0.0786    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4852   -0.3273    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2044   -0.6379    0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2010   -0.4919   -0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.2370    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704    0.5538   -1.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6937   -0.8552    0.6173 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8993    1.1431    0.3735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6193   -1.1413   -0.3536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5732    0.9572    0.8621 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3093   -0.7035    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716   -0.9942    1.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1940   -1.5151   -0.2965 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -1.5592   -0.6381 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.1201   -1.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7310   -0.2840   -1.9387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    1.0352   -1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140    1.2850   -1.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6604   -0.3465    0.5401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5709   -1.1822    1.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7284   -1.7471   -0.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9153    1.2303    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2538    1.7021    1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8859    1.6337   -0.6055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3496   -2.2010   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5322   -1.0644    0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481   -0.7912   -1.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7958

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
16
6
15
5
13
4
1
2
14
7
11
12
8
9
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
4 0.06
5 0.06
6 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 7 8 hydrophobe
3 3 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00001F1600000006

>  <PUBCHEM_MMFF94_ENERGY>
11.5937

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18059858376109825271
11062470 55 18411702088397641665
12032990 46 18410017627978357346
12716758 59 17968093101469949419
12932764 1 17821726121969941219
13296908 3 18408321085847315130
14325111 11 18410292523070191907
177051 138 18408044013328354794
18186145 218 18114179709420170020
20201158 50 18411418371564345846
20281407 28 17894918455337319171
20645477 70 18271801294015891775
20711983 171 15647044924496943487
21061003 4 18412834590091328505
3248919 1 13758069701360186240

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.62
1.22
0.89
0.11
0.16
0.17
-1.4
-0.02
-0.46
-0.06
0.41
0.05
0.74

>  <PUBCHEM_SHAPE_SELFOVERLAP>
364.599

>  <PUBCHEM_SHAPE_VOLUME>
129.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
