7957
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.2615    0.8556    1.1114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933    0.0404   -0.0504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679    0.3244   -1.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2736    0.3575   -0.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6678   -0.0433   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4813    0.0742    0.2446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7763   -1.5174   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    0.8376    0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5504   -1.3906    0.6788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7778    0.4617   -0.4722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1213   -1.0054    0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2676    1.3896   -1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.2286   -1.9343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2988    1.4196   -0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3825   -0.2167   -1.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3888    0.1623   -1.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3987    0.6957    1.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -1.7689    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -1.7624    0.7899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4629   -2.1624   -0.9140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0960    0.7861    0.9119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.5075    1.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7729    1.8895    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.5852    1.2418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7141   -1.6540    1.3330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -2.0627   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7616    1.5178   -0.7614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9259   -0.1364   -1.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    0.3088    0.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    1.7862    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 30  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7957

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
2 0.28
30 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00001F1500000001

>  <PUBCHEM_MMFF94_ENERGY>
14.7868

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17132110260233821227
11062470 55 18410856555445218044
12897270 3 14056712444311172455
12932764 1 18260264135838208532
14325111 11 18186798071678863870
14390081 3 11239994572681314895
14445660 50 18408328782597599045
15310529 11 18187076239514880510
15775835 57 18333734610786469758
190213 19 18131632296422145604
20201158 50 16805323297120066456
20279233 1 15936407840421761539
20281407 28 18408598188758321535
20645464 45 14261359067532327261
20645477 70 17750219336034526850
21293036 1 14345796067076474535
22485316 2 18260260863257738759
23402539 116 16226035717759729878
3248919 1 18201994404611515391
57812782 119 11891333166247463997

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.18
1.22
1
1.73
0.55
-0.08
0.42
-0.02
-0.15
-0.1
-0.25
-0.15
-0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
360.301

>  <PUBCHEM_SHAPE_VOLUME>
130.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
