24585
 OpenBabel05082101303D

 29 29  0  0  1  0  0  0  0  0999 V2000
    1.1480    1.7060   -1.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7314    0.2310   -0.7439 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7082   -0.6249    0.8116 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2339    1.2686   -0.1474 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0276    0.7343    1.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0329   -1.1151   -0.9963 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7235   -1.6436    0.2239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528    0.0768    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9746   -0.5097   -0.0413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989   -0.8738   -0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0997    0.7503    1.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691    0.6034   -1.7215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0341   -1.0040    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2828    2.1913    0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4030    0.6255    1.9408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987    1.4677    1.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820   -0.9834   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7326   -1.8792   -1.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0023   -1.9207    0.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2504   -2.5670   -0.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.2163   -1.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6653    0.2243    0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4972   -1.4720   -0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6275    2.0796   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2154   -0.6878   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6792   -1.9132   -0.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9424   -0.7604    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0019    0.5926    1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4389    1.4893    1.6902 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 24  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  6  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  1  0  0  0
  4  5  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 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>
24585

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.68
10 0.14
11 -0.3
2 0.14
24 0.4
28 0.15
29 0.15
4 0.28
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
6 2 3 4 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0000600900000007

>  <PUBCHEM_MMFF94_ENERGY>
26.2184

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18335702723683553971
10702982 57 17538575695797374140
10857977 72 18336532850699277682
12138202 97 17608350360314875085
12423570 1 10053410067854223273
12897270 3 13768208255256817050
137420 1 10177813799993758445
13839132 238 15625673686954647945
14128692 85 18412262860802676422
14993402 34 18409166631938062894
15219459 52 18263082270034295614
15775835 57 17989211468559975961
16945 1 18199743644280148954
20653085 51 8069450595242423666
20653091 64 18335990847438366059
23419403 2 15465412385167693478
2748010 2 18050558552322783854
29004967 10 17968099668416935736
5084963 1 18411975892726298419
528862 383 17969215810247927868
68250623 7 17827660336828673242

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.6
1.57
1.17
0.64
0.02
-0.01
0.7
0.45
-0.14
-0.16
-0.03
-0.27
-0.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.543

>  <PUBCHEM_SHAPE_VOLUME>
131.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
