20959
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    0.3744    1.7476   -0.1785 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -0.5144    0.5138 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2870   -1.0536    0.8514 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1978   -1.3031   -0.5828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2361   -0.3189   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    1.1045   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2176    0.8855    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0916   -0.6171   -1.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -0.5026    0.1173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    0.2133   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3525    0.3587    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -0.4723    1.4370 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3617   -2.1404    0.7466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -0.8021    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0215   -2.3172   -0.2272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8500   -1.4103   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -0.7703   -1.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2723   -0.3533    0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9193    1.5893   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0696    1.7025    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    0.3488   -1.5114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5417   -1.2401   -1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3391   -1.5019    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    0.0657    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227    1.2084   -0.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.3447   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6419   -0.6205    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2591    0.8695    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9185    0.9443    1.6421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20959

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
50
22
44
28
15
14
10
48
32
6
43
35
41
45
3
8
49
16
40
18
12
17
47
23
33
9
25
34
2
46
20
11
4
26
30
24
19
42
21
36
13
37
27
38
39
7
31
5
29

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000051DF00000016

>  <PUBCHEM_MMFF94_ENERGY>
8.5119

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18336538357079336378
10219947 1 18412825767970032999
10857977 72 15430028872841454175
10980938 120 18408036329547271342
11062470 55 12895353300152049767
12251169 10 18334579066335234803
12932764 1 17749095704060067303
14325111 11 18341328993629194383
14993402 34 18273214213743999686
15775835 57 18271809068175488537
16945 1 18114445838874338638
17844478 74 17458619004082754645
18511873 20 18131068246651141367
20233049 118 17561082479816646217
20871998 22 18123747557043398050
22485316 2 11458425756458645643
23235685 24 18202279208409465287
23380061 451 17603582985070618859
23402539 116 14189569702807637379
528886 8 18412538847180571322

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.33
1.37
0.91
5.73
0.25
-0.01
0.86
-1.29
-0.63
0.08
0.22
-0.16
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
427.083

>  <PUBCHEM_SHAPE_VOLUME>
135.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
