27941
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
    3.7896    0.1384   -0.3060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2739   -0.0458    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6618   -0.3981   -0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191   -1.2942    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    1.0384   -0.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    0.8565   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0131   -0.9727    0.8590 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683    1.4076   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5185   -0.9763   -1.6693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2990   -1.4786    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6230    0.1715    0.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636    1.5532    0.9948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3578    0.3394    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7557   -1.7335   -0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011   -2.0687    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076    1.9611   -0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4966    0.7091   -1.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1948    1.5878   -1.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454    0.5453   -0.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -1.8525    0.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9780   -0.6857    1.9155 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.9103    0.8929 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    2.0888   -0.7860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1065   -0.2686   -2.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.2348   -2.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9482   -1.9070   -1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2176   -1.2257    1.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3654   -1.5903    0.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8512   -2.4668    0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9548    1.9687    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5575    2.3847    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    0.8760    1.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
27941

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
4
1
5
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.45
7 0.06
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
3 3 9 10 hydrophobe
6 2 4 5 7 8 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
00006D2500000001

>  <PUBCHEM_MMFF94_ENERGY>
29.6255

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 15985095306353465997
12423570 1 16234197637185445335
124424 183 14908184118906697572
12491281 212 18272654493716956249
12500047 106 17203321187511087772
12696612 119 18113627806154347629
12716758 59 17275378811418731167
12932764 1 17632296838767461210
13024252 1 12901536945399839159
13380535 21 18262810574566365986
14144814 61 18335416846397020065
14325111 11 18334576884254432560
14577589 140 18131917048300634782
14993402 34 18272079457862765989
15775835 57 18340772546240746849
15906896 17 18272932726573756391
16945 1 18262232214254332325
17844478 74 16515971371647267653
18186145 218 17967816068032845836
18511873 20 18272935985968578816
19422 9 18335427884816385590
20653085 51 18201728361431356049
207724 885 18260547771178233257
21524375 3 18128820742496186497
23402539 116 17346307186078517869
23552423 10 18114179803935817884
2748010 2 18116427244494919260
3248919 1 18335969922342083530
369184 2 16845570958640558703
5084963 1 17241602999529474126
528886 8 18333724710997460056
57812782 119 10519696774457756512
63268167 104 18261947453632941121
8030462 33 18339066177023954303

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
4.88
1.65
1.1
1.96
0.08
-0.24
0.87
0.43
-0.66
0.21
-0.54
-0.19
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.826

>  <PUBCHEM_SHAPE_VOLUME>
144.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
