7175
  -OEChem-04262412503D

 25 25  0     0  0  0  0  0  0999 V2000
   -1.7020   -0.1684    0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    2.0451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5323   -0.9160   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9401   -1.0423    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0821    0.2137    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5940    0.3953    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4222   -0.7138   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859    0.8543    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6375    1.3210   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8741   -0.9712    0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    0.8803   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1975   -1.4118    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -0.4861   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6876   -1.6612   -0.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7009   -1.6495    0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2904    0.8118   -0.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2899    0.8140    0.8966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6884   -0.1405   -0.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0147   -1.6340   -0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7024   -0.1274    0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4424    2.3902   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0907   -1.7240    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7649    1.6115   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4099   -2.4775    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1219   -0.1425   -0.0029 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 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7175

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.08
2 -0.57
21 0.15
22 0.15
23 0.15
24 0.15
25 0.45
3 -0.53
5 0.28
6 0.09
8 0.63
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 7 hydrophobe
6 6 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001C0700000001

> <PUBCHEM_MMFF94_ENERGY>
27.0604

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18409165545163539765
11806522 49 18408604747278864550
12032990 46 18410576179900870933
13690532 89 18408040697771773362
14115302 16 17749400294471689287
14251717 144 18411138060639758443
14252887 29 17917721187956662926
15477762 27 18409731746802875526
15757776 16 18186798058878539930
18186145 218 17313379050367093285
200 152 18343017787818290313
20201158 50 18333171673918521075
20645477 70 18410854365439470463
20871998 22 18201166442312303487
21267235 1 18411145731456734311
21501925 9 18411414012072053888
221490 88 18118129297195654851
22485316 2 18412260670965473871
23402539 116 18260543394506149973
23402655 69 18410008836581001909
23557571 272 17313097523882300901
25610 137 18410575101954068741
2871803 45 18261107457046251723
4047638 21 9511464428724096236
42 15 18413673517605655227
5104073 3 18412824659705025689
581208 293 18410008879166716800
76465 3 17969212353068449258
83771 10 18410855469203471053
8809292 202 18187369869270651163

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
8.88
1.57
0.59
8.5
0.34
0
-3.57
0.02
-0.42
0
0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.88

> <PUBCHEM_SHAPE_VOLUME>
145.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$