6566010
 OpenBabel05082101313D

 30 30  0  0  1  0  0  0  0  0999 V2000
    1.8053    1.0902   -0.2065 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275    0.0151   -1.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6231    1.0309    0.6212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6252    0.8953   -0.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.0519    1.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8991    0.9870    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0610   -1.4127    1.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7840   -1.3446   -0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500    0.8843   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4660   -0.0349   -0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1752   -0.4280   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2016   -1.6309   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5821    1.9980    1.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5781   -0.0421   -0.7982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6218    1.6875   -1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0575   -0.1039    2.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    0.2097    2.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307    0.2180    1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9206    1.9519    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1191   -1.9565    0.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6443   -2.0131    1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -1.5464   -1.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5398   -2.1385   -0.3074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0428    0.9639    0.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    1.7246   -0.9795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0948   -0.4406   -1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3559   -0.5084   -1.7787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2471   -1.7737    0.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3959   -2.5406   -0.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924   -1.5381    0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  1  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6566010

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
43
14
59
12
61
8
53
31
29
62
13
65
9
10
55
6
35
57
63
3
39
64
32
7
30
60
4
54
15
45
24
58
42
18
38
25
56
48
17
28
34
23
37
27
36
47
11
51
20
49
2
21
26
40
19
44
46
5
50
16
22
33
41

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
3 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
4 4 6 9 11 hydrophobe
6 1 3 5 7 8 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
0064307A0000002B

>  <PUBCHEM_MMFF94_ENERGY>
15.1373

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.325

>  <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 12607418696976126066
12119455 92 15502373456942052478
12138202 97 17023486229676955738
12162725 195 9223220850096124269
12251169 10 10303806579701544797
124424 183 13973690464523534169
12696612 119 10807929401278015083
12897270 3 18261110776976739853
12932764 1 18261667095849095089
14128692 85 18131073714244846328
15775835 57 17894911802401303055
16945 1 18333741199508973072
17834069 15 9871479689838734358
18342897 55 17095528413034569789
19766037 51 18200316640552699535
20281407 28 16415480428279106068
20523700 14 18333724707071887919
20653091 64 13542168528793848202
20711985 344 17488181487631093801
20871999 31 18408318878930542061
232386 152 18198318702901552219
23382010 3 18042419087023164540
23402539 116 17748829601166798844
23532345 88 17024009485321211107
305870 269 8718558211244719509
449060 23 18272373109150680663
528716 315 18408892845111022031
8030462 33 18261945280854229953
94968 8 18270394022702053271

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.56
1.57
1.24
2.24
0.42
0.26
0.97
-2.26
0.5
0.14
-0.51
0.1
-0.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
454.152

>  <PUBCHEM_SHAPE_VOLUME>
142.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
