14311
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    0.2975   -1.4913    0.0068 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2946   -0.3905    0.7369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6301    0.2142    0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -0.9595   -0.4516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4407    1.3170   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7779   -0.6413    0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5770    0.7209    0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0579   -1.1511   -0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    1.5856    0.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1524   -0.2862   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590    1.0821    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996   -1.2174    1.4312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7426    0.3218    1.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859   -0.5618   -0.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    0.6225    1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3714   -0.2500   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1005   -1.7943   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1472    0.9229   -1.6931 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6942    2.0474   -0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864    1.8501   -0.8614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3836    1.2018    0.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126   -2.2159   -0.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216    2.6527    0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550   -0.6780   -0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8109    1.7558    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14311

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 -0.15
11 -0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
4 0.28
6 0.08
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 5 hydrophobe
6 6 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
000037E700000012

>  <PUBCHEM_MMFF94_ENERGY>
31.8219

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18335425672903024860
11132069 177 18412538816957577208
12162725 195 18335417963415460560
12932764 1 17240761727263735830
14325111 11 18411698759966792322
14390081 3 18342737373339870595
15669948 3 18342167912258622918
15775835 57 18333455356756400028
170605 34 18334014982394396378
19973954 147 18198063581917684738
20653085 51 18197229061124232195
20711983 171 18412547613277303420
20871998 184 18130790113665850751
21028194 46 18272368668265285738
22485316 2 9871750178663615718
23552423 10 18266458698492268763
369184 2 17022901220660608627
537710 114 18410858788949778053
6333449 129 18272364265791944911
7364860 26 18126845989178859382

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.15
1.58
0.75
3.22
0.18
0
1.65
-0.28
-0.28
-0.1
0.32
0.04
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
440.603

>  <PUBCHEM_SHAPE_VOLUME>
130.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
