6427135
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -2.7693   -1.5064    0.5043 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858    0.0027    0.3547 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9737    0.0758    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1758   -1.2024   -0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    1.3001   -0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6560   -1.3076    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3823    0.0141    0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259    1.1852   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1763    0.2822   -1.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6445    1.2100    0.8023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -0.0537    0.1049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3645   -0.1158    1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1313   -1.1157   -1.4132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -2.1605   -0.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0509    2.1052    0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0208    1.6372   -1.0618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -2.0075   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426   -1.7363    1.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848    2.1170   -0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8252    1.2550   -1.8409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2485    0.2710   -1.7266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7217   -0.4942   -2.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558    1.1279    1.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2911    2.1950    0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7313    1.2131    0.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0127   -1.1874    0.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1972   -0.5678    1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3386    0.9405    0.1053 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2718   -0.6018   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 26  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
  2 12  1  1  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 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  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  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 19  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 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>
6427135

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.41
11 0.14
19 0.15
26 0.18
3 0.23
5 0.14
6 0.14
7 -0.28
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_CONFORMER_ID>
006211FF00000002

>  <PUBCHEM_MMFF94_ENERGY>
25.2042

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18409725196571573938
12032990 46 18411707590741605062
12138202 97 17386547095187971519
12251169 10 18409460175978486713
12382932 28 18341335495998606256
124424 183 17531231825912757416
12897270 3 18409724066995083964
12932764 1 17458343022374399120
13024252 1 14779265306855636237
14325111 11 18411984680361345848
15775835 57 17748824090328054003
16945 1 18334573495345874996
17844478 74 17749118763829052773
200 152 18272078448835621263
20201158 50 18334855013177462515
21501502 16 18189065342033353457
23235685 24 18411698764177441584
23402655 69 18197201582625450013
23552423 10 18261396675627204163
2748010 2 18266173023084729620
29004967 10 18408887317240101240
3248919 1 18412820274543227138
369184 2 17676203554900155051
5084963 1 17968375766078799805
528886 8 18412823551613843185
57812782 119 18040989691435959594
63268167 104 18339355271335893136
8030462 33 18202555168542659845

>  <PUBCHEM_SHAPE_MULTIPOLES>
230.22
5.23
1.56
0.93
2.32
0.16
0.23
0.35
-0.44
-0.47
-0.16
-0.65
-0.09
0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
443.334

>  <PUBCHEM_SHAPE_VOLUME>
140.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
