109828
 OpenBabel05082101313D

 27 27  0  0  0  0  0  0  0  0999 V2000
   -0.1638   -0.8580   -0.9093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0013    1.8996    0.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2202    1.0217   -1.7805 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9701    0.1071    0.8121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2105    1.4294    0.8805 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485   -0.8411    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823   -0.2876   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156    1.1106    0.1927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4758   -2.2466   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4633   -0.5823   -0.4441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5826   -0.0937    0.9972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2403   -0.0186   -1.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8313   -0.6404    1.6696 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.2571    1.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9104    0.2283    0.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    2.2223    0.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0225    1.7304    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3861   -2.2672   -0.7528 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7078   -2.8219   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6806   -2.7512    0.8040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -0.2817   -1.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4269   -1.6773   -0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6997   -0.3991    1.5706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083    1.0021    1.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8965   -0.2779    2.7002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7341   -0.3209    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8159   -1.7347    1.6946 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>
0001AD0400000023

>  <PUBCHEM_MMFF94_ENERGY>
27.3548

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18131076982846639490
11471102 22 18411136943705454250
12202030 40 17531523187609161419
12251169 10 18271813453495411947
13294875 104 12534799170939252300
14128692 85 13623799566301011809
15775835 57 16773805817774219875
16945 1 18200010916185172436
17357990 137 16702311160540982523
17844478 74 18187361034417051228
201361 129 17845938545140647736
20281407 28 17676491631368401651
20379382 53 18339083790700724524
21061003 4 18411130338298999392
230 275 15338297665892544211
23402539 116 11314847061527760592
2748010 2 17983840200056088260
568465 68 18260546770308240570
63268167 104 18058430114837280228
77492 1 17203319039932572063

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
5.18
1.73
1.39
2.99
0.16
-0.11
1.3
2.8
-1.43
0.01
1.2
-0.12
0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
506.748

>  <PUBCHEM_SHAPE_VOLUME>
147.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
