1738173
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.4647    2.2717   -0.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4655   -0.6187   -0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5530    0.1846    0.8266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6578   -1.1524   -1.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1386   -1.7809    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676   -0.0466    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519    1.3459    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2656    0.0898    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6368    1.2724    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2623   -0.8016    1.2622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1992   -0.7641   -1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457    0.0461   -0.5052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1709    0.6372    1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -0.4703    1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2328    0.9476    0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1725   -0.3534   -1.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9006   -1.8757   -0.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3227   -1.6745   -1.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8041   -2.3326   -0.0515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7388   -1.4112    1.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982   -2.4835    1.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7313   -0.8518    0.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    2.2122    0.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9733   -0.2816    2.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3547   -0.8821    1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8510   -1.8166    1.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2905   -0.8448   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846   -1.7772   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8652   -0.2166   -2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1738173

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
22 0.15
23 0.15
3 0.06
6 0.14
7 0.49
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 4 5 hydrophobe
3 6 10 11 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>
5

>  <PUBCHEM_CONFORMER_ID>
001A85BD0000000E

>  <PUBCHEM_MMFF94_ENERGY>
15.3374

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18261119513283306312
15276787 5 15553907514847920139
20279233 1 17702934838961476804
20281407 28 18343025505494856042
20361792 2 18338231686564148663
20645477 70 18123185972979104871
20711985 344 18263908995694500393
20715346 28 17774997947726967140
20871998 184 18273216369944286765
20871998 22 18342184409158993203
21061003 4 17275100643746193456
23552423 10 18187369886318534245
3248919 1 17560511795033527160
449060 23 18272094936692947871
8030462 33 17749398044251373208
81228 2 18340201886805354465

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
5.64
1.84
1.17
2.38
0.67
-0.08
-3.16
0.49
-1.26
-0.14
0.44
-0.43
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
408.789

>  <PUBCHEM_SHAPE_VOLUME>
140.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
