5283308
 OpenBabel05082101313D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.2314    1.1204    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2733   -1.0154    0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3844   -0.9549   -0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7851    0.0132    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -0.2870    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723    0.3890   -0.5259 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    0.7346   -0.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -0.8353    1.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1540   -2.0251    0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1448   -1.7193   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9680   -1.1382   -1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4950    1.0593    0.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3705   -1.3278   -0.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5249    0.6524   -1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270    0.6378    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5287    0.5812   -1.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7271    1.7567   -0.2170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5283308

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
31
16
4
30
3
24
28
8
25
7
15
29
1
11
18
10
19
14
12
21
13
23
22
6
17
5
20
27
9
26

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
12 0.15
13 0.15
14 0.06
2 0.14
3 0.06
4 -0.29
5 -0.29
6 0.45
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00509DEC00000010

>  <PUBCHEM_MMFF94_ENERGY>
1.7522

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12973891428603619374
12932741 1 16486966349633194066
12932764 1 17704070746026295386
14390081 3 18411696629800306464
15310529 11 17988923396397544918
16714656 1 18343299266926470429
20096714 4 18336257947217676099
20211469 26 11169910623410862729
20653085 51 18270695185418224768
21040471 1 18340759364806591923
29004967 10 12751226030280546702
5460574 1 10159704607266380430

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
4.23
1.14
0.77
2.17
0.02
0.01
-1.5
0.49
-0.39
-0.07
-0.15
0.02
-0.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
247.107

>  <PUBCHEM_SHAPE_VOLUME>
89.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
