8792
  -OEChem-10261502263D

 33 33  0     0  0  0  0  0  0999 V2000
   -0.9387   -1.0392   -0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8205   -1.5736    0.7303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8241    1.5772   -0.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8781    0.2072   -0.9268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    1.5418    1.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    2.0203   -0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2206   -2.1191   -0.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2431   -0.8985   -0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2116   -2.0781    0.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9401   -0.8065   -0.1548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795    0.1557   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6481   -0.5867    1.0164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5441    1.3688   -0.9707 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3126    0.6265    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2606    1.6042    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3397    2.3045   -0.8718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4003    0.2501   -1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9193   -0.0827   -1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9905    0.9082    1.8494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691    2.5498    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5453    1.1711    1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233    1.3879    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8410    2.0075   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    3.0456    0.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7745   -2.9273    0.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -2.3611   -1.4202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2163   -1.8854    1.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6972   -3.0416   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3239   -0.0163   -2.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -1.3413    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5026    2.1306   -1.7438 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8699    0.8102    2.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7775    2.5490    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  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 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8792

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
38
26
46
36
33
30
24
23
11
14
5
42
20
13
19
4
41
3
28
7
47
43
48
39
9
40
49
25
32
34
21
22
2
44
12
54
50
15
10
53
45
37
16
17
27
35
52
31
8
18
29
51
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
4 0.06
7 0.14
8 0.66
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 5 6 hydrophobe
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000225800000001

> <PUBCHEM_MMFF94_ENERGY>
25.3361

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411139151498336773
11615756 256 18412552002285610321
11615756 56 18129370660954186448
12162725 195 18408877438731119199
12382932 28 18408319982098963253
13618510 140 18409446990159966532
13693222 7 18410297969194224933
13764800 53 18410866459898109715
14386348 128 18341347603627646329
15775835 57 18343584014468028017
1798214 55 18341614793480015321
18186145 218 18270965635155864413
18219364 16 18042681707014214085
18981168 100 18270420307500867787
192875 21 18263619866758904053
20304884 271 18340772524897356741
20510252 161 18266462185947567563
20539926 19 18408890650287918116
20671657 1 18196939872344306735
21524375 3 18412536626413765766
22749437 52 18337944598023315349
230 275 18411979161365423814
23557571 272 18059571463889511151
305870 269 18336538344263447826
3797600 57 16738091592491401678
44154327 71 18336840701265728101
49207404 50 18191329120901178977
7364860 26 18128253376894326870
8050 44 18339634551747917349
81228 2 17265809989651746238

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
6.55
2.47
1.14
1.37
0.33
0.07
-2.92
1.3
0.45
0.09
-0.27
-0.2
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.752

> <PUBCHEM_SHAPE_VOLUME>
174.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$