5283329
 OpenBabel05082101313D

 21 20  0  0  0  0  0  0  0  0999 V2000
    3.9407    0.0332   -0.3110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3239    0.2811    0.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.9883    0.1604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    1.4524   -0.4340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0424   -0.7966    0.3069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2323   -0.4654   -0.7097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1947   -0.2881   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7391    0.3169    0.5041 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069    0.4548    0.5750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3910    0.0599    0.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1768    0.5727    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7611   -1.3283   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8440   -1.7937    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0246    1.1754   -1.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6495    2.2835   -0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9492    1.8235   -0.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6484   -0.9270    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6251   -0.3593   -1.7166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7970   -0.6500   -1.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1663    0.7164    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5876    0.9607    1.4767 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  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 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283329

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
17 0.15
18 0.15
19 0.15
20 0.15
21 0.06
3 0.14
5 -0.29
6 -0.15
7 -0.15
8 -0.14
9 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00509E0100000011

>  <PUBCHEM_MMFF94_ENERGY>
8.6807

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
124424 183 18272929410399782114
12897270 3 11527947850586038211
12932764 1 18202558509921967914
14325111 11 17988924508888974342
14390081 3 18272652325053656235
17834069 15 18261106327263884219
190213 19 16660642964214814426
20281407 28 12396298157806577961
20645464 45 18342463633989728183
20871999 31 11959726041566174425
21119208 17 13758076281582399825
21293036 1 15267057060349018791
22485316 2 11963387466198580297
23402539 116 18338508738352603895
23500284 214 18341058398295482561
305870 269 18114740409185515283
3248919 1 17531250581792592751

>  <PUBCHEM_SHAPE_MULTIPOLES>
179.35
6.69
1.11
0.83
2.68
0.18
-0.02
1.65
0.6
-0.98
-0.06
0.04
0.01
0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
331.195

>  <PUBCHEM_SHAPE_VOLUME>
112.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
