122484
 OpenBabel05082101313D

 29 29  0  0  1  0  0  0  0  0999 V2000
   -3.0749    0.7053    0.3790 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0109    0.0519    0.7100 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1211   -1.1990    0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3408   -0.8194    1.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8876    0.0642   -0.0960 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3837   -0.3284    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3790    1.1414   -0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9104    1.1414   -0.4873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2642   -0.7628   -1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2551   -0.8650   -1.2686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3280    0.8704    0.1948 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1426    0.4586    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -1.8162    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1656   -1.8375   -0.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9534   -1.7234    1.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4351   -0.2903    2.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -1.1149    0.7856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9727    2.0034   -0.4066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2790    1.9693   -1.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0185   -1.5160   -1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7132   -0.1327   -2.1065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3999   -1.2741   -1.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7325   -0.1802   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2544   -1.0204   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -1.8395   -1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0992    1.6226   -0.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3553    0.5384    0.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3216    1.3526    1.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4516    1.2315   -0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  1  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  1  1  1  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  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 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
122484

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
4
6
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
18 0.15
19 0.15
2 0.14
29 0.4
5 0.42
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0001DE7400000003

>  <PUBCHEM_MMFF94_ENERGY>
20.0781

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18187374190023243677
11769659 78 17060328630634845535
12716758 59 18040158396521597074
12897270 3 18187082832400468926
12932764 1 16988843899345192906
13024252 1 18113339712812290937
15310529 11 16845570915664479560
15775835 57 15719975599576460270
16945 1 17676488341133120552
20201158 50 18412546509449570166
20645464 45 18335139821169925968
20653085 51 18129955463806646521
21028194 46 16732983111245216898
21040471 1 17822290145696809154
21293036 1 17968365844862653703
22802520 49 18265349312792578098
23235685 24 17967530160101259281
23235687 12 18059849537278172222
23402539 116 18335688443418441788
23419403 2 14866708315171322265
23552423 10 17460871783091195003
2748010 2 17825393143619941257
29004967 10 17418091009994098226
3248919 1 18408884061855402816
369184 2 18113333107047042736
528886 8 18260827098665897953
57812782 119 13190339075734215780
6333449 129 18188207727337718482

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.44
1.29
1.17
1.08
0.07
-0.29
0.46
-0.49
-0.01
0.02
-0.15
-0.35
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.32

>  <PUBCHEM_SHAPE_VOLUME>
132.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
