5273467
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
    2.2930    0.9496   -0.6075 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8687    2.5290    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028   -1.9069   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9315   -0.7969   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5346    0.5593   -0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6918   -2.0650    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5618   -1.6369   -1.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972    1.7332    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9837    0.1249    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0877    1.4511   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5791    0.4909    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6951    0.8005   -0.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5661   -0.8880    0.9700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0247    0.4537   -0.9934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8955   -1.2348    0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6249   -0.5638   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3151   -2.8417   -0.7351 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643   -0.7046   -1.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9038   -1.0877   -0.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903    0.5344    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2874    1.3026   -0.3198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681   -2.9435    1.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1899   -1.2042    1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6464   -2.2154    1.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8510   -1.1757   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1092   -2.5994   -1.2897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -1.0736   -1.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3059    2.0511   -0.9870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0891   -0.0389    1.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2821    1.5989   -1.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0114   -1.4211    1.7376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5934    0.9757   -1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3631   -2.0273    1.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6601   -0.8338   -0.4389 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5273467

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
28
22
31
25
20
2
27
24
3
32
9
11
18
19
7
12
8
26
21
30
23
13
5
14
15
29
10
6
4
16

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 -0.14
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
5 0.28
8 0.71
9 0.03

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 6 7 hydrophobe
6 9 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0050777B0000001C

>  <PUBCHEM_MMFF94_ENERGY>
50.6323

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615757 297 18131637793938177307
12363563 72 18268999687091401174
12707595 3 18341334418120167686
13464513 79 18201722855900558534
13533116 47 18200599206709339147
14251717 144 18342739624045288526
14252887 29 17775291538975114788
14848160 33 18411699846419912742
15219456 202 18335701671922897197
15635459 17 18410580569431781146
17834072 14 18338513045339339471
17834074 16 18333452066642438251
18186145 218 18040710351627713717
19433438 38 17967813842585658590
200 152 17988923384018882573
20369508 70 18342450452323756904
20645477 70 18342174505064726621
20671657 53 18340208496595992329
21250096 35 18342455898389533650
21315764 371 16271343288910776599
21354914 74 18334853866806128050
2255824 54 18129104596494531724
23557571 272 17530958103652911333
23559900 14 18114177527592556156
23596394 208 18333722529317591071
2871803 45 18334862688758592318
3323516 105 18333734641093938163
33824 294 18340766048250419160
4921388 177 16009327469220024155
495365 180 18129081450878603737
53428517 54 18413111653793728126
543358 83 18337113341383525353
59682541 52 18196626581225320647
7364860 26 18271523199410460496
81228 2 17622453735766327936
81539 233 18263645228910058268
94968 8 18411705374543560222
9709674 26 18188773980279512339

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.73
2.26
1.08
4.4
0.21
-0.04
-2.87
1
-2.02
-0.47
0.03
-0.18
0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
642.265

>  <PUBCHEM_SHAPE_VOLUME>
185.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
