85044
 OpenBabel05082101303D

 52 52  0  0  0  0  0  0  0  0999 V2000
   -0.5203   -0.8256    0.6106 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1440    0.1397   -0.7025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4190   -0.4895   -0.4850 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.1718    0.3204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7506   -1.0414   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -2.1948   -1.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893   -1.3301    1.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9216   -3.5435   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9035   -2.2405    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3587   -3.6024    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -0.2743    0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6367    2.3479   -0.3730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7047    0.1454   -0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7193    3.5240    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0809   -1.5733    0.8261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5257    0.8451    1.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9799    2.0576   -1.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5776    2.6394   -1.4410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1147    0.3888   -0.4275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4053    3.8557    1.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3736   -2.2506   -1.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3189   -2.0384   -1.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2485   -0.4293    1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957   -1.8235    1.9443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2206   -3.7184    0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7627   -4.3534   -1.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4126   -1.7582   -0.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6599   -2.3844    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0202   -4.0125   -0.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -4.3065    0.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7416   -0.6276   -1.7320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3464    1.0492   -1.4631 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515    3.2745    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0874    4.4227    0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3623   -1.8812    1.5937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -2.3977    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0497   -1.4909    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4613    1.0584    1.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7883    0.6096    1.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1818    1.7683    0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9159    1.2857   -1.8190 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097    1.7027   -0.3076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3835    2.9596   -1.5173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4366    2.5846   -1.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6082    1.9163   -2.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7241    3.6307   -1.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5438   -0.5065    0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    1.2083    0.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7686    0.6681   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3418    4.2346    0.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0076    2.9804    1.8287 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5706    4.6341    2.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
85044

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.28
11 0.28
12 0.28
2 -0.28
3 -0.28
4 -0.28
5 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 19 hydrophobe
1 20 hydrophobe
3 11 15 16 hydrophobe
3 12 17 18 hydrophobe
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00014C340000001B

>  <PUBCHEM_MMFF94_ENERGY>
48.7554

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16693531362667439946
116883 192 17764023567066145726
12553582 1 18122362176296873483
12730499 353 18265621051700615715
12788726 201 17685210577988131210
13004483 165 17834942088849344019
13134695 92 18337662010518037551
13294875 104 18197771309720733488
13681431 1 18336271128324601502
14178000 15 18267299837745649285
14866123 147 16319211262350541067
14955137 171 18410854391341182202
15490181 7 17978513370692939850
17134986 127 18193837269595024076
17357779 13 17906430157132614373
18186145 218 17841448216899294761
19591789 44 17834685172310872723
20600515 1 17608625263854407792
20671657 1 18412541037603186959
21041028 32 18050306777176923961
21304303 282 17047066531791778309
21524375 3 17978242873536411358
22620623 9 17192649108656756062
23419403 2 17680112284509237460
23557571 272 17978507529901765118
23558518 356 17472132251460169614
23559900 14 18411127031596538587
305870 269 18264488566727992300
3060560 45 18341614840698048566
350125 39 17976546331542928434
6443956 14 18267015059986541325
6992083 37 17768541486594236899
7364860 26 18409729568922205455
7471813 234 18200014150274583949
81228 2 17615409160361287178
84936 182 18270115837601901457
9981440 41 18122894597954824713

>  <PUBCHEM_SHAPE_MULTIPOLES>
388.11
5.94
5.22
1.24
8.62
2.15
0.01
-1.69
0.46
-5.48
-0.55
0.02
0.58
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
753.318

>  <PUBCHEM_SHAPE_VOLUME>
236.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
