14529
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.4464   -1.1755   -0.6835 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440   -0.0040   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526   -0.0013    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991   -0.0544    1.4040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4930    1.2235   -0.7616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2431    1.2070    0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2468   -1.2076   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3372    0.0030    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6379    1.2092    0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6417   -1.2054   -0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8284    0.0054    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.0895    1.3270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3144    0.8134    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2896   -0.9590    1.9404 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5684    1.1024   -0.9433 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3643    2.1622   -0.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0313    1.3214   -1.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2568    2.1678    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -2.1639   -0.0597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1690    2.1567    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1756   -2.1515   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960   -1.1642   -1.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2246   -0.8931    0.4952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2216    0.8665    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2053    0.0444   -1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  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
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14529

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
10 -0.15
11 0.14
18 0.15
19 0.15
2 0.42
20 0.15
21 0.15
22 0.4
3 -0.14
6 -0.15
7 -0.15
8 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000038C100000002

>  <PUBCHEM_MMFF94_ENERGY>
34.8444

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18261105279418581729
10857977 72 18341324569812808185
12032990 46 18410864261065050331
12524768 44 18409452526267250908
12897270 3 18339934817232947844
12932764 1 17095522894080644175
14325111 11 18410577279766037013
15310529 11 16877937252499773349
15775835 57 17967535709151643492
16945 1 18343582971033451161
18186145 218 17748827410522273157
19026448 4 15626225736608008713
193761 8 17546447778514479757
20201158 50 18272089396221838422
20645464 45 17632284709679655690
20645476 183 17604161418318117911
21040471 1 18341049623001744936
23235685 24 18412544327358289989
23402655 69 18196072371752554925
23552423 10 18334860493613793446
2748010 2 18050567344257774439
29004967 10 15913330186645250162
3248919 1 18411416224059306503
369184 2 17095235938767861793
5084963 1 18271249309213794240
528886 8 18411420652086212131
7364860 26 18341614837067757892

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.98
1.38
0.88
1.69
0.04
-0.18
0.13
-0.16
-0.09
0.17
-0.67
-0.01
-0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
451.805

>  <PUBCHEM_SHAPE_VOLUME>
130.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
