6434275
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    1.6951    2.2233    0.5748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5687   -0.3939    0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5696   -0.6040   -1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2462   -0.9762    0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    0.2969   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4566    0.4095   -1.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1279    1.0308    0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8951   -0.7113    1.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701   -2.0342   -0.7115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152   -0.6316    1.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8150    1.3907   -0.5711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034   -1.0918   -0.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3989   -1.4691    0.6810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1762   -1.6262   -1.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1016   -0.5216   -1.9886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7021    1.3494   -1.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3636    1.7737    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    1.1120    0.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5622    1.2970   -0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -0.0247    1.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5364   -1.7445    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6280   -0.6194    2.2691 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743   -1.6513   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1696   -2.3338   -1.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.9310   -0.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -1.5293    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1930   -0.2881    0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    0.1116    2.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6434    2.0213   -1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8377    1.0166   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7907    2.5809    0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 31  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6434275

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
7
17
8
5
4
16
13
2
10
9
6
11
18
3
15
14

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.42
16 0.15
3 0.14
31 0.4
4 0.14
5 -0.28
6 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00622DE300000007

>  <PUBCHEM_MMFF94_ENERGY>
18.3178

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 18334292067845984626
12932764 1 18341908423646346213
15775835 57 18058734748420374641
16945 1 18043807589762240911
17990270 104 18335143076560184727
18511873 20 18121221983065501777
20379382 53 18410013230031930452
20645464 45 17821725052876453761
20653085 51 16554278563076013364
20653091 64 18113621174893621600
20711978 78 18409443687208757758
20711983 138 18047196245596532115
20711985 344 17545034901672611182
21061003 4 18191288408721738778
21130352 189 18127413341204110109
21922407 69 18129940208066973615
230 275 17346881160648160633
305870 269 18271238451795296632
5084963 1 17131845235155921335
81228 2 17545030508042269684

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.21
1.84
1.3
2.31
0.48
-0.23
0.02
-0.78
-1.31
-0.01
-0.05
-0.26
0.25

>  <PUBCHEM_SHAPE_SELFOVERLAP>
406.732

>  <PUBCHEM_SHAPE_VOLUME>
140.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
