109828
  -OEChem-10271501043D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.2461    0.0092    0.8579 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -2.3131    0.2740 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0285   -0.0057   -1.3321 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1729    0.7125   -0.3800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1983   -0.8138   -0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8027    1.0846    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.0277    0.3977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8293   -1.1740    0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4254    2.5195    0.2382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5858   -0.0128    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7157    0.0061   -0.4935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2217   -0.0068   -0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0790   -0.0334    0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3466    1.1026   -1.3886 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9495    1.1132    0.2803 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604   -1.2017    0.3019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3491   -1.2121   -1.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1032    3.0311    0.9287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059    2.6443    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4845    3.0141   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6602   -0.9147    1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6584    0.8698    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6419    0.9073   -1.1138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6218   -0.8521   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8728   -0.0178   -0.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1958   -0.9430    0.7753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    0.8307    0.8350 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  8  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
109828

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
47
35
62
23
29
48
24
39
44
63
45
27
37
30
49
12
42
31
60
33
43
58
26
2
52
10
54
17
61
59
8
41
21
53
40
28
55
22
57
56
7
25
5
51
4
46
50
38
13
6
34
18
32
15
14
16
3
20
36
19
11
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.23
10 0.06
12 0.66
2 -0.57
3 -0.57
4 0.14
5 0.06
6 -0.28
7 0.09
8 0.49
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
5 4 5 6 7 8 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>
10

> <PUBCHEM_CONFORMER_ID>
0001AD0400000001

> <PUBCHEM_MMFF94_ENERGY>
14.1418

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10980938 120 18410292501627120897
11031198 65 18334018306398292772
11471102 20 18409729568874693696
12932764 1 17821995524310553831
13380536 305 18339361971806706128
13538477 17 17489297642145949543
14251717 144 18410575080394745255
14993402 34 17989213645981735812
15477762 27 18413389817308533462
16945 1 18410572894477716872
17834072 33 18340764940581406095
18175812 5 17895197752596805387
18186145 218 18411130351473863213
20201158 50 18260269624706277058
20279233 1 17676493843360903363
20559304 39 18272932700118085513
20606313 2 18408886252225543624
20645477 70 18412262801148349295
20708731 107 18408045121556368428
20871998 22 18056199072949021158
22289505 5 18262227825278109557
23402539 116 16660359311700481062
23402655 69 18411980243786853141
25 1 18335984250495225780
2748010 2 18048890881114925080
3060560 45 18411701001997957822
522135 26 18412262822606861091
8272917 22 18271252612545071191

> <PUBCHEM_SHAPE_MULTIPOLES>
249.93
7.18
1.74
0.84
9.79
0.34
0.1
-0.21
0.53
-1.89
-0.2
0.17
0
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
502.445

> <PUBCHEM_SHAPE_VOLUME>
149

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
