6428573
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    0.3814    0.1106    0.8065 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -0.6439   -0.4412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7026   -0.6980    0.3173 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6085   -0.3198    0.1806 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1950   -1.3714   -0.9449 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2609   -1.5876   -0.6022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9266    0.1675    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6459   -0.5803    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    1.2896   -0.9118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    0.7566    1.4099 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0768    0.7884   -0.7171 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    2.0882   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9091   -1.4678    1.0727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2497   -0.7481   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7213   -2.3063   -1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470   -2.4752    0.0379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8868   -1.7584   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2858   -1.3379    1.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5965   -0.9253    0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8364    0.3203    1.8636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5349    1.9081   -1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8429    1.9572   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4092    0.9240   -1.9161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.0395    2.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3551    1.3306    1.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6948    1.4168    1.8747 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6390    0.5199   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7520   -0.0736   -0.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2886    2.8378   -1.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3902    2.4372    0.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 28  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  1  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  6  0  0  0
  5  6  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
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6428573

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 -0.29
12 -0.3
2 -0.68
27 0.15
28 0.4
29 0.15
3 0.28
30 0.15
4 0.42
7 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 2 donor
3 7 9 10 hydrophobe
5 1 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0062179D00000003

>  <PUBCHEM_MMFF94_ENERGY>
33.871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18337665318085921506
10857977 72 16371306526816071697
12423570 1 18340194224551692334
124424 183 17460017501379618058
12524768 44 18260842509082363343
12696612 119 18334584498930923940
12808571 1 18058471909185195149
12932764 1 17676216761940602923
15775835 57 18264212572272313988
16945 1 18334579009962641686
17841504 4 17676476216709521552
19837323 101 17839199737205579524
19973954 147 18335139735233825637
20082192 1 18338800005226657459
20653085 51 17979100463063818028
21028194 46 18342450460929256002
21040471 1 17989488532568525290
21524375 3 18047479108327662228
230 275 18059857238033162626
23235687 12 18409733928424611857
23552423 10 18200320918087016207
2748010 2 17907015071533040910
3248919 1 18342740702266683131
369184 2 17531246166861299875
430814 3 18198361708493391836
5084963 1 18412254026134186779
8030462 33 17489587818721016365

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.96
1.73
1.23
1.07
0.47
-0.26
0.58
-0.69
-0.7
0.52
0.06
0.01
-0.4

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.624

>  <PUBCHEM_SHAPE_VOLUME>
142.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
