114453
 OpenBabel05082101313D

 32 32  0  0  1  0  0  0  0  0999 V2000
    0.6672    2.2264   -0.4281 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -0.1827   -0.2387 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6145   -1.1912   -0.4507 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8471   -0.4969    0.1342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2532   -0.2641    1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7103    0.9524   -0.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    1.1343   -0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2819    0.8488    1.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3923   -2.5763    0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3105    0.7766    0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0343   -0.5696    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0345   -0.6576   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108   -0.2837   -1.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7723   -1.3047   -1.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7814   -0.9426   -0.2216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8451   -0.5545    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4670   -0.1471    1.9191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7085   -1.2469    1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1013    1.0981   -1.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1835    1.6408    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.7178    2.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    1.8435    1.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4704   -3.0193   -0.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -3.2396   -0.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.5539    1.2298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0506    1.5699    0.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8672    0.9935   -0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3374   -1.4018   -0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5543   -0.7228    1.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7936    0.1267   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5443   -1.6262   -1.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5350   -0.5520   -2.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114453

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
15
85
65
75
27
51
36
1
18
30
58
76
5
47
2
66
35
46
9
78
11
69
79
16
71
19
45
81
53
39
8
82
68
38
41
64
72
13
67
49
61
22
57
10
59
17
77
37
62
50
83
70
33
43
24
74
4
80
60
56
73
25
63
84
20
26
3
14
31
6
12
55
54
23
32
42
48
21
29
40
28
44
7
34
52

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
2 0.06
6 0.06
7 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
4 5 8 10 11 hydrophobe
5 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001BF1500000041

>  <PUBCHEM_MMFF94_ENERGY>
15.6062

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407762547173446928
11769659 78 18129658599883038151
12138202 97 17459199636348176147
124424 183 17240481407817727472
12897270 3 18336829792275103773
12932764 1 18199484176716005985
13705890 14 18260265278394428731
14128692 85 18131352994651309987
14251717 144 18409727374172850838
14993402 34 18338242656184942324
15207287 21 17967245412370031890
15375462 189 17988928894504407387
15477762 27 18410292523365792495
15757776 16 18411697668982042558
15852999 172 17968097576710067938
16945 1 18336841856410976976
19021347 11 18411138047596659510
20201158 50 18334014999373831411
20233049 118 13695856030868192543
20645477 70 18411698756157589719
21501502 16 18047478820564541456
23402655 69 18410009910444450589
23552423 10 18340494374236038763
23598291 2 18128268787352645935
2748010 2 17903095647714140368
57812782 119 18040994076824318177
6338986 31 17902501593396980755
9939556 21 18269560429679344345

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
5.26
1.99
0.99
4.55
0.49
0.16
1.01
-1.39
-1.13
-0.12
0.46
-0.05
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.738

>  <PUBCHEM_SHAPE_VOLUME>
147.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
