6429195
 OpenBabel05082101313D

 29 30  0  0  1  0  0  0  0  0999 V2000
   -2.7321    0.8045    0.4769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3164   -1.3289   -0.2074 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0569   -0.0861    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8337   -0.1202   -1.1376 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6284   -0.7268    0.4785 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0400   -1.4369   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9391    1.0256   -1.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613    0.2865    0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2461    1.2730    1.0524 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732   -0.9963    0.9004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867    1.1265   -0.7647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6288    0.2999    1.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4921   -0.1209   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7342   -0.2454   -1.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4472   -1.3981    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6236   -2.3574   -0.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -1.6585   -1.5557 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6290    0.8283   -2.6744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4865    1.9740   -1.6361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2245    1.6914    0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5094    2.0322    0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    1.1893    2.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1533   -0.5847    0.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1443   -1.0867    1.9928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479   -2.0148    0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0060    1.9045   -0.9981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.9671    2.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8378   -0.6935    1.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3100    0.4026   -0.6991 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  6  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  1  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429195

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
24
15
18
13
10
23
9
11
6
1
8
26
25
2
7
5
4
12
17
20
14
21
22
16
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 -0.29
12 0.42
13 0.66
2 -0.57
26 0.15
29 0.06
5 0.12
7 0.14
8 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00621A0B0000000F

>  <PUBCHEM_MMFF94_ENERGY>
41.3816

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 16153706496736134457
10219947 1 17967814937944711314
107287 299 15338845299623329205
10922049 32 16988562472130223368
12423570 1 13298208180580729276
12725867 57 17676206849335334532
12932764 1 18270978859740093849
13380536 243 14490471967454359410
13571099 22 16587742027430872243
14993402 34 18040442100586360270
16945 1 18129951074270734048
20279233 1 17632578232498606247
20653085 51 11530777976394203823
21930827 45 11670906356713963244
23419403 2 17680110162737806276
2748010 2 16734984312612534544
276578 36 13398630558579138268
5084963 1 18259985933721419000
74978 22 16660655076180870929

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.88
1.37
1.34
3.79
0.4
-0.04
-1.46
-0.13
-0.51
0.23
-0.31
-0.03
-0.19

>  <PUBCHEM_SHAPE_SELFOVERLAP>
535.675

>  <PUBCHEM_SHAPE_VOLUME>
146.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
