3578033
 OpenBabel05082101313D

 23 23  0  0  1  0  0  0  0  0999 V2000
   -0.6062   -0.4636   -0.2439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8095   -1.5883   -0.1358 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    1.2531   -0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3949    0.8161    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939    0.4609    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5521    1.1496   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961    1.4870    0.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9440   -0.6378   -0.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5366    0.5325    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -1.0272    0.6205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -1.9822   -0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1172    2.3091    0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0205    0.8370    0.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6910    0.5899    1.9406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    1.4766   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    1.7893   -2.1410 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4808    0.1297   -1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5783    2.5225    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5868    0.6820    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428   -1.6135    1.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5440   -2.0329   -0.1951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -2.2549   -1.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9838   -2.7251    0.2781 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  7  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3578033

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.28
10 0.45
11 0.18
18 0.15
19 0.15
2 -0.57
20 0.06
3 0.18
4 -0.04
5 0.06
7 -0.15
8 -0.04
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
5 1 4 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
003698B10000000D

>  <PUBCHEM_MMFF94_ENERGY>
10.6507

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 16877938382308560064
12423570 1 11468369773605820732
12932764 1 18341342192179947377
14128692 85 18408890620307302590
15001771 113 18410012164880014803
16945 1 18195514905258586032
20361792 2 17386279892350512482
20653085 51 17168409511834155245
20711985 344 17025977546916155404
21040471 1 18199479783244303193
23552423 10 18260829332017256043
369184 2 17704060785854633401
5084963 1 18334295327499374041
7364860 26 18340770441907251200
8030462 33 18337676441766251613

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.07
1.9
0.97
0.19
0.56
-0.22
1.61
0.1
0.14
-0.13
-0.47
-0.22
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
435.952

>  <PUBCHEM_SHAPE_VOLUME>
126.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
