243675
 OpenBabel05082101313D

 31 31  0  0  0  0  0  0  0  0999 V2000
   -1.7205   -1.5879    0.6069 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7865    1.2952   -0.1084 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5058   -0.3452   -1.3250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3543    0.0426    0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    1.5059   -0.2210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6158   -1.3542    0.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5331   -2.3141    0.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0926   -0.6260   -0.2890 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4020    0.0013    0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8833   -1.8294   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7194    2.1586    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7448    0.4242   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4701    0.8934    0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9514   -0.9372   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5040    2.6729    0.1323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2078   -0.5237   -0.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3779   -0.0072    1.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5721    2.0571    0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3758    1.5809   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6883   -2.8586   -0.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3507   -3.0339    1.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4959    0.4430    0.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -2.8883   -0.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7544    3.2051   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5948    1.6480   -0.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7908    2.1334    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2486    1.9325    0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -1.3087   -0.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1685    2.8406    1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8005    3.0750   -0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4435    3.2216    0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
243675

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
12 0.08
13 -0.15
14 -0.15
15 0.28
2 -0.36
22 0.15
23 0.15
27 0.15
28 0.15
3 -0.57
4 0.06
6 -0.14
7 0.42
8 0.66
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 3 acceptor
6 6 9 10 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0003B7DB0000001A

>  <PUBCHEM_MMFF94_ENERGY>
53.0104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409449214821013882
11471102 20 18267019462206908343
11615756 256 18334861674772134444
12173636 292 18338234989357206143
122479 349 18408324397472854699
13464514 151 18413393141977158988
14123255 52 18410291406679791089
14415576 193 18412265029892977820
15219456 202 18336833090741753178
15342168 16 18260553350494017821
15775835 57 18342738481905754037
16945 1 18049442840194710490
1741750 31 18410853304112621192
17834072 32 18410295834691093321
18186145 218 18336824191210534127
20304884 271 18411135882843179241
20510252 161 18267027339430176123
21041028 32 17326323329777599083
21501502 16 18337662109339533102
22182937 141 18338241565152687273
23402655 69 18201153274195664397
23559900 14 18272371980291660842
25 1 18410573937949268783
27216 239 18116716403278821041
2748010 2 18267597986265821214
474 4 18410571747864036073
5104073 3 18334012791591674667
633830 44 18269553854189669135
8199 26 18410856598305531960

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
7.58
2.71
0.75
4.7
0.7
0.09
6.44
0.03
-0.77
-0.23
0.19
-0.07
0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.637

>  <PUBCHEM_SHAPE_VOLUME>
168.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
