13463446
 OpenBabel05082101323D

 24 23  0  0  1  0  0  0  0  0999 V2000
    2.8859   -0.5938   -0.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7319   -0.6147   -0.2864 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2141   -0.2939    0.8895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5249    0.5974   -0.8099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1803    0.8680    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6971   -1.7519    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4523    1.2152    0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1259    0.5738   -0.5086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1221   -0.9808   -1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7810   -1.1985    1.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3809   -0.0632    1.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1259    0.2880   -1.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8403    1.3656   -1.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7715    1.0040    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6433    1.8050    0.4755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3826   -1.9613   -0.7626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1375   -2.6712    0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2895   -1.5262    0.9573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9046    1.5714    1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9668    2.0782   -0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    0.5131    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8228    1.4093   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936    0.4370   -1.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -0.7347   -0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  6  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
13463446

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
24 0.4
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 6 hydrophobe
1 7 hydrophobe
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00CD6F960000000B

>  <PUBCHEM_MMFF94_ENERGY>
5.906

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.425

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11743829244880719369
12716758 59 18413383228918216482
12897270 3 18119528996914329054
15310529 11 18199471141632570452
16714656 1 18333731299509122453
19973954 147 18268427008894610048
20651381 22 12035747395774449332
20653085 51 18261405433245187056
21040471 1 18337376150564229841
22082395 3 18270122296979227632
23235685 24 18340763733067984621
23552423 10 18187642556828358042
24536 1 18197475506289699672
29004967 10 17418097671520035786
369184 2 10087652484895357967
5084963 1 18041272248744324965

>  <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.66
1.47
0.9
1.53
0.34
-0.04
-0.32
0.44
-0.93
-0.06
0.03
-0.09
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
279.342

>  <PUBCHEM_SHAPE_VOLUME>
104.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
