85675411
  -OEChem-09042102473D

 53 52  0     1  0  0  0  0  0999 V2000
    0.5971   -3.0143   -0.0898 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5356   -2.4346    0.7833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5820   -1.9147   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4234   -1.3701    0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4778   -0.7881    1.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    0.2122    0.3891 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2672   -1.1137    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938   -0.0568    0.1104 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7321    1.3069   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0486   -3.7345   -1.3274 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987    1.1891   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4622   -0.5510   -0.4540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7381    2.1776    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2063    0.3802    1.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583    3.2774   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661    2.2641   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981    4.1703    0.2113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1476   -3.7461    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1790   -3.2658    1.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -2.0278    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0773   -1.2256   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3707   -2.3941   -1.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7873   -0.5622   -0.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9200   -1.8128   -0.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9641   -0.2819    1.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559   -1.6013    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9943    0.7127    1.1907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7738   -1.8360    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -0.6148    1.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9294   -0.5079   -0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2301    0.8589   -1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    1.9626   -0.8582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837   -4.4961   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8578   -4.2388   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330   -3.0427   -2.0257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9184    1.6232    0.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9806    0.8874   -1.3322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -1.0452   -1.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2234    0.1359   -0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768   -1.3111    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9199    1.5672    0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2476    2.6313    1.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6510    0.9448    2.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -0.4937    1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0402    0.9949    0.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6285    2.8256   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9672    3.8917   -0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3206    1.8467   -1.6291 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0724    2.7551   -0.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0185    3.0400   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7122    4.6795    1.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222    4.9339   -0.4507 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6298    3.5933    0.6329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 17  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 17 51  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85675411

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
12
44
15
36
16
42
18
11
41
34
9
39
40
29
6
30
37
19
32
24
31
14
4
2
10
20
17
21
35
5
38
43
23
26
28
27
3
7
8
22
33
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 12 hydrophobe
1 14 hydrophobe
1 16 hydrophobe
1 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
051B4D9300000001

> <PUBCHEM_MMFF94_ENERGY>
14.3013

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18337399356114287654
10616163 171 18337112263252106676
10759866 29 17895199952137181620
10871710 139 17616262819618844174
11221954 11 18048319942321925123
11615756 56 18335986354749885907
11759241 127 18411695466080739783
12038231 1 17183906865744490148
13122387 1 16823899236628455528
14178342 30 18049434843150416688
14466204 15 17977096860931478274
17492 54 18190742127404427085
19930381 70 18410291423975425425
20715895 44 17752468890255589157
21524375 3 18413387652777482994
21618674 68 18340487738738582159
22113638 7 18266453389754260205
22749437 52 18192423065750516688
23558518 356 18046631105420662977
3524813 1 18130495418452314008
44154327 71 18336834185567672700

> <PUBCHEM_SHAPE_MULTIPOLES>
349.85
6.97
5.2
1.08
0.83
1.65
0.01
2.09
0.54
-0.02
-1.3
0.36
-0.32
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
632.617

> <PUBCHEM_SHAPE_VOLUME>
227.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$