7531
 OpenBabel05082101303D

 25 25  0  0  0  0  0  0  0  0999 V2000
    3.3653    0.0629    0.5439 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0801   -0.0144   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9956    0.0007    1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4315   -0.0005    0.5243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9215    1.2314   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0311   -1.2723   -0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0670    1.2070    0.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0744   -1.2089    0.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.2061   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3912   -1.2098   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.0022   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1504    0.8686    1.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1483   -0.8586    1.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    1.3257   -1.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9214    2.1453   -0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161    1.2069   -1.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1145   -2.1727   -0.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8801   -1.2969   -1.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1142   -1.3374   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647    2.1544    0.4595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -2.1547    0.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0409    0.0647   -0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    2.1462   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9071   -2.1505   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0711   -0.0030   -0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  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>
7531

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
2 0.28
20 0.15
21 0.15
22 0.4
23 0.15
24 0.15
25 0.15
3 0.14
4 -0.14
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
3 2 5 6 hydrophobe
6 4 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>
00001D6B00000003

>  <PUBCHEM_MMFF94_ENERGY>
29.9158

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18341895130469383395
12897270 3 18341057414125193492
12932764 1 17132114649695665991
14325111 11 18411417272036679481
15310529 11 17561079181197411805
15775835 57 17313103038087604013
16945 1 18334019358749624187
19973954 147 18408895039507026860
20201158 50 18131630084245047206
20279233 1 17847057787621308303
20653085 51 18115319886072747577
20711985 344 16269989682674945688
21028194 46 16370725937178654195
22802520 49 18271257001542594855
23402539 116 18338219527290103220
23552423 10 18335704914280645603
23559900 14 18201431425479663306
29004967 10 16271928220242398690
3248919 1 18412266133588822417
369184 2 16487257647094466155
5084963 1 18340771446649594929
8030462 33 17632308843111473640

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
4.74
1.45
0.96
0.56
0.02
0.02
0.03
0.61
-0.31
0.24
0.4
0
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
448.054

>  <PUBCHEM_SHAPE_VOLUME>
129.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
