527268
  -OEChem-10261507373D

 31 31  0     0  0  0  0  0  0999 V2000
    1.9947   -0.6418   -0.5949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8298   -0.4131    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4907    0.2419    0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560   -0.5079   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9178   -1.5102    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2433   -0.9900   -1.2728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8964    0.1050   -0.2907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3728    1.6045    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0144    1.4675   -0.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1203    2.2172    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3468    2.1403   -0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2916   -1.7385    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869   -1.9749    0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5857    0.3402    0.3553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4419   -1.5681   -0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2501   -2.3513    0.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9383   -1.9031    1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -1.1112    2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2061   -0.2169   -2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2674   -1.3764   -1.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5896   -1.8111   -1.5860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2464    2.2033    0.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0456    3.2796    0.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0181    1.6915    0.6887 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947    2.0464   -1.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2720    3.2090    0.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9590   -1.5341    1.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743   -2.6311   -0.1011 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0496   -2.8189    0.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1452   -2.1794   -0.7472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175   -1.0836    0.6182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  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
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  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
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
527268

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
10
9
8
2
6
4
11
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.36
10 -0.15
11 0.14
12 0.28
15 0.15
2 0.14
22 0.15
23 0.15
3 -0.14
4 -0.15
7 0.08
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 2 5 6 hydrophobe
6 3 4 7 8 9 10 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>
1

> <PUBCHEM_CONFORMER_ID>
00080BA400000001

> <PUBCHEM_MMFF94_ENERGY>
36.6927

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18413108342358034168
12202030 40 17604444014645062667
12553582 1 18340496581607071022
13140716 1 18341338786081101393
15375462 189 18057895825506528467
16945 1 18124033687484790353
17841504 4 18410578387524617202
19021347 11 18267865180032959692
193761 8 18411703145018255328
20201158 50 18191302887035128225
20645477 70 18339636841266524023
20871998 184 17985262976233637078
20871998 22 18200323104251698326
21501502 16 18413112740383939977
21501925 9 18340758295570530394
21650355 55 17975683992736520482
232386 152 18265343806649649750
2334 1 18412831304114572041
23388829 49 18271796917612716582
23402539 116 17839164222100462205
23526113 38 18189036759495490539
23552423 10 18336555983377536964
23559900 14 17979347565802562330
2748010 2 18412824672642914693
5493415 88 18407761426002561442
5902787 121 18334295340500496058
6338986 31 18341599391816884895
7364860 26 18341330084761910104
81228 2 17980487758495013088
81539 233 18044652233793909140

> <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.41
2.59
0.9
0.41
0.67
-0.03
-3.88
-0.01
1.79
0.38
-0.67
-0.28
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
526.922

> <PUBCHEM_SHAPE_VOLUME>
155.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
