6435833
  -OEChem-10241503363D

 23 22  0     0  0  0  0  0  0999 V2000
   -1.7174   -0.2379   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6547    1.7842    0.1476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926    0.4114   -0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    0.2956    0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5734   -0.2655   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -0.4682   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6407    0.5768   -0.0319 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2244    0.0830    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0599   -0.6134   -0.3501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4977   -0.6949    0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0218   -0.8711    0.5429 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1049    0.9258    0.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0519    1.1494   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8787    1.3661    0.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4521   -1.3316   -0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9221   -1.5395   -0.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221    1.1536    0.2678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0478   -1.1755   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3248   -1.7629   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0487   -0.5808    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1246   -0.3200   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7713   -1.6282    0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0798   -0.3374    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6435833

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.14
11 -0.3
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
3 0.42
4 -0.15
5 -0.14
6 -0.15
7 0.71
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
006233F900000001

> <PUBCHEM_MMFF94_ENERGY>
10.5466

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 9799695921699414131
11062470 55 12107788497485925380
114248 4 15864070987673641995
12032990 46 18410575102117313165
13690532 89 18259703393671985550
13740256 8 18335706104260841323
14123238 8 16153426151367360694
1420 363 18410578387899403786
14251718 22 17821449067094852798
14252887 29 17917440812591826358
15048467 5 10447921781258648434
15242439 84 11891336443824475590
17834072 33 17968099758969971198
17834076 25 7853572413989455138
18342897 14 11600005448829470522
187816 3 17240483606566676369
200 152 18113898251792036240
20645477 56 9727628402181871850
20645477 70 14274004491113761920
20719005 15 18408885139860552062
20724930 31 18410575101842954603
20767249 213 10952048953225292307
20828058 44 16917065589998562239
21119208 17 15574432132884581411
22485316 2 18411696578223795151
23402539 116 18260261928114164253
23402655 69 12107774225378419467
42788 4 18410573989446424942
449060 50 15913330199461638828

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
11.54
1.06
0.65
2.72
0.3
0.01
-4.47
0.77
-0.38
0.06
-0.17
-0.04
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
404.508

> <PUBCHEM_SHAPE_VOLUME>
132.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
