106711
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
    3.3130   -0.8035    0.2747 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7798    0.8230   -0.4759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9983   -0.0913   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -0.7913    0.1993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3619    0.0160   -0.1358 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9181   -0.7526    0.2485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1206   -1.1042   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8690    0.8601   -1.3042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3882    0.7469    1.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    1.3613    0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -0.0008   -0.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382   -0.2634    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -1.7132   -0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6118   -1.1217    1.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3199    0.2057   -1.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9282   -1.7252   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9154   -0.9851    1.3216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0828   -0.6069   -0.5375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2401   -1.7909    0.4741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8991   -1.7057   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8633    1.2275   -1.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789    0.3239   -2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    1.7555   -1.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3960    1.1613    1.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4236    0.1214    2.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7497    1.5984    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1436    2.0611    0.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5421    1.9321    0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4276    1.2109    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2377    0.2054   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2795    0.9373    0.4567 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3080   -0.9773    0.3573 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  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 10  1  0  0  0  0
  5 15  1  6  0  0  0
  6 11  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
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
106711

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
35
6
30
24
33
21
10
37
11
32
20
15
19
9
34
13
25
17
28
14
7
16
23
4
36
27
29
18
22
3
26
2
31
5
8
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
12 0.66
2 -0.57
32 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe
4 3 7 8 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0001A0D700000006

>  <PUBCHEM_MMFF94_ENERGY>
35.2242

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.547

>  <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17822296764236260727
11062470 55 17822010904409105738
124424 183 10952050048267827419
12932764 1 18114170934944305425
13214271 11 17775005665814820653
14123238 8 18113620105483655718
14577589 140 15985100812712341013
14993402 34 17775557650373740183
17834072 33 18342174526481462798
17834076 25 18342741810346990466
18186145 218 18408325471399190980
20279233 1 11891329820715867067
20281475 54 18201435844315422802
20645477 70 18340771438682854278
20828058 21 17060622196266039454
22485316 2 18411133619427303066
22959321 105 18334572434404472540
23402539 116 18059853935577877844

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
9.23
1.18
0.94
8.97
0.12
-0.09
-0.45
-0.89
-0.53
0.06
-0.74
0.23
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.703

>  <PUBCHEM_SHAPE_VOLUME>
149.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
