5366264
 OpenBabel05082101313D

 27 26  0  0  1  0  0  0  0  0999 V2000
    3.1329   -0.3556   -0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -0.3463   -0.0587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7597   -0.7271   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -1.4209    1.0257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.9989    0.6014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5821   -0.7327   -0.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5834    0.1020   -0.6194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999    0.1517    0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4741    2.0894    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281   -0.8020    1.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8119    1.0426   -0.4213 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9326   -1.7207   -1.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7479   -0.0432   -1.8471 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2016   -2.4173    0.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2598   -1.4448    1.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0132   -1.2488    1.6024 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    1.0826    1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7199   -1.4796    0.4791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2351   -1.2426   -1.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4070    0.8254   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2186    2.9996    1.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3599    2.1034   -0.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -0.6559    1.4964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461   -0.6602    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1567   -1.8399    0.7754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7989    1.0961    0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6024    1.7420   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5366264

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
21
8
22
26
29
18
27
7
30
23
6
28
24
9
5
10
34
19
15
25
2
11
17
12
1
20
14
13
32
31
16
4
33

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.68
10 0.14
11 -0.3
17 0.15
18 0.15
19 0.4
2 0.42
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
3 0.14
5 -0.29
6 -0.29
7 -0.15
8 -0.14
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0051E1F800000008

>  <PUBCHEM_MMFF94_ENERGY>
18.5436

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17676772058515308975
12162725 195 18131065996605372889
124424 183 18264200327378237463
12500047 106 17894628128522681995
12932764 1 18408041818784650471
14325111 11 18343016722650615701
15775835 57 18410008853365193007
17041 50 18200880578021415100
170605 34 18270115854649557464
18186145 218 17988649596638018839
20233049 118 18339365167310035876
20339313 130 17774455884125764014
20715346 28 18335140920855574957
21524375 3 17767391749614048680
22169311 14 18186796942308180419
230 275 18273205417819919008
23402539 116 12319451035367995906
3248919 1 17203608185926744671
9882013 296 18196941191447730491

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.29
1.58
1.08
4.08
0.6
-0.08
1.24
-0.57
-1.06
-0.38
-0.05
-0.23
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
416.365

>  <PUBCHEM_SHAPE_VOLUME>
137.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
