5318017
 OpenBabel05082101313D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.6989    0.0147    0.1079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6728   -0.7038    0.7942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2511    0.6999    0.5990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8347   -1.1783   -0.3972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1471    0.7646   -0.6283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.3021   -0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346   -0.0841    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5169    0.7891   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0776   -0.7209    1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943   -1.4148    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4455   -1.2484   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -2.1995   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    1.4512    0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8443    0.9573    1.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6719    1.7255   -0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5742    0.6880   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9016   -0.0283   -0.6144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4065    0.1672   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2863   -0.5583    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489    1.6192    0.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5067    1.2056   -1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7451   -0.2852    1.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  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
M  END
>  <PUBCHEM_COMPOUND_CID>
5318017

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
26
16
25
1
5
20
15
27
8
10
23
7
3
11
24
22
6
9
13
18
14
4
21
19
17
12

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
18 0.15
19 0.15
22 0.4
4 0.14
6 -0.29
7 -0.29
8 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 5 hydrophobe
4 2 3 4 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
0051258100000010

>  <PUBCHEM_MMFF94_ENERGY>
2.1402

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

>  <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 14405181746849854833
12932764 1 18200601431133171978
14325111 11 18343585144165583654
14390081 3 18131072627618023121
20281407 28 10953459643491197685
20645464 45 17967818227784353379
20651381 17 17775563126288263348
20651381 32 18059862731612923350
21293036 1 15985098630478603209
29004967 10 12612752432071640878
3248919 1 16845303769088947998
528716 315 10592047976718096264

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
5.32
1.08
0.87
2.67
0.1
-0.01
-1.72
-0.01
-0.41
0.04
-0.39
0.03
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
281.787

>  <PUBCHEM_SHAPE_VOLUME>
103.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
