62092
  -OEChem-10261508423D

 30 30  0     0  0  0  0  0  0999 V2000
    0.4261    0.5781   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0339    0.0212    1.2991 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8049   -0.1267    0.3757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7135    0.6888   -0.3344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6125   -1.6294    0.1555 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1862    0.2974   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    0.3695    0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8992    0.3108   -0.5378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5126   -0.2151    0.1538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.3330   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3878   -0.9641   -0.7185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9900    1.0666    0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7114   -1.2306   -0.3683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9275   -0.4996    0.5291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7557    0.0694    1.4541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762    1.7619   -0.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    0.4896   -1.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4167   -2.1957    0.6377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6197   -1.8779   -0.9113 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6676   -1.9834    0.5787 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9760   -0.2544    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    0.1112   -1.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3526    1.3651    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2601    2.3308    0.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7644   -1.7540   -1.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6047    1.8667    0.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1073   -2.2330   -0.5086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0506   -1.5405    0.8473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2486    0.1307    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5871   -0.3135   -0.3242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62092

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.23
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.14
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
4 0.06
7 0.66
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000F28C00000001

> <PUBCHEM_MMFF94_ENERGY>
32.7818

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 250 17632291259731635480
11062470 55 10447928373336829576
11401426 45 11527947846090604370
12119455 92 16486973982027449589
12236239 1 18186240636389753477
12251169 10 18272089417617495269
124424 183 17275382109937744793
13581323 91 18412825780686090925
14123238 8 18410012143716349580
14252887 29 18260269629491672770
14911166 2 10809341174709024747
15653759 3 18060694004968118704
17804303 29 18130788992441470077
17834072 33 18261114118419046404
17834074 16 18411983537800149590
17834076 25 14117800219597518768
1813 80 17458354004779985342
187816 3 11097851904608350893
190213 19 18113616780989025564
19422 9 18333454222526110316
200 152 15936405654478651557
20279233 1 16486981712462128348
20281475 54 18412535531481792606
20344682 1 13695864835609229619
20645464 45 17275389815525805397
20645477 56 10879996865319405737
20645477 70 18336264536162160486
22485316 2 18409163303401601310
2297311 6 18130802148116565860
23175994 123 16415485964586935416
23402539 116 17775279465938324085
23559900 14 18340480187658626672
42 15 18411983550484260094
5104073 3 18339077082272889344
77779 3 18411700972133464532

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.75
1.3
0.86
4.33
0.22
-0.05
1.45
-1.3
-0.12
0.05
-0.03
0.01
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
560.48

> <PUBCHEM_SHAPE_VOLUME>
161.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
