16205456
 OpenBabel05082101323D

 31 30  0  0  1  0  0  0  0  0999 V2000
   -0.3347    0.5928    0.2323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3111   -1.2617   -0.7211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679   -0.1931    0.5637 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9813    1.1001   -0.1129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6085    0.9646   -0.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0385   -1.4082   -0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9668   -0.2072    0.7331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3903   -0.1616   -0.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8344   -0.1260   -0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6702    0.5616    0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6484    2.0613    0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7456   -0.2139    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970   -1.7088    0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -0.2758    1.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6802    1.4432   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9471    1.8902    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6112    0.2738   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3106    1.9452   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -1.2898   -1.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9841   -1.6427   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5757   -2.3063    0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3523   -0.2840    1.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018   -0.1391   -0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5100   -0.0514   -1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0343    2.4300    0.9302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    2.4553   -0.8378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6558    2.4714    0.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6945    0.2821    0.5036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -2.1095   -0.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7068   -2.0290    0.8423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9612   -2.1536    0.8696 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 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
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  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>
16205456

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 -0.12
11 0.14
12 -0.29
13 0.14
2 -0.57
22 0.15
23 0.15
24 0.15
28 0.15
3 0.14
5 0.28
7 -0.29
8 0.71
9 -0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00F7469000000032

>  <PUBCHEM_MMFF94_ENERGY>
36.8099

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18341891909143665124
12500047 106 18271799069264861104
12932764 1 17489859445052991165
13581323 91 18342174483515945964
13675066 3 18131910460063382576
14144814 61 18411698759824490992
14252887 29 17989214733088587494
17804303 29 18341615940214904985
17834072 33 18187088398868183740
19422 9 18186524293420749524
200 152 18338788005499573743
20281475 54 18114176398533121930
20645464 45 17203894067444806053
20711985 327 17458068157516063148
21501925 9 18408038537144565717
22485316 2 17676200252043917706
23402539 116 16370719310392178668
23557571 272 18202289065370355357
23559900 14 18199188374287545590
3312278 4 18341050722497737072
42 15 18411139142755024945
449060 50 17917708015835077040
5104073 3 18340764854228172384
58051976 100 18407758127631234421
7364860 26 18265899244769060908

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.6
1.66
0.78
3.79
0.12
-0.01
-1.69
1.13
-1.46
-0.06
0.21
-0.03
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
486.71

>  <PUBCHEM_SHAPE_VOLUME>
157.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
