7710
  -OEChem-04182423003D

 27 27  0     1  0  0  0  0  0999 V2000
    1.3757   -0.6849   -0.1087 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3823   -1.7463    0.2261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9736    0.6612   -0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3843    0.9373    0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0786    1.5158    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4620    0.0264   -0.3675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001    0.6591   -0.0507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8227    0.2847    0.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7341   -0.7259    0.0539 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9074   -0.6025   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2679   -0.3250    0.2903 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.7698   -1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578    1.9871    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3402    0.7675    1.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9378    1.6609    1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1477    2.5023   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    0.1940   -1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -1.0257   -0.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0631    0.8326    0.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7131    0.8020   -1.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585    0.0980    1.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0961    1.3390    0.1517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9645   -0.4310   -1.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -1.6581   -0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2545   -0.5162    1.3681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0281   -0.9709   -0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    0.7154    0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  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
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
7710

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
3 0.28
7 0.06
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00001E1E00000001

> <PUBCHEM_MMFF94_ENERGY>
3.1522

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18059859493286716269
11987891 38 18408887360633106651
12932764 1 17774992514176898765
14251717 144 18409728460810282019
14252887 29 18412268328354138034
14325111 11 18411136939721814037
15477762 27 18334014999389603748
177051 138 18343022168331582303
18186145 218 17530960276795495265
20201158 50 18260832604698050227
20279233 1 17386009489556910969
20645477 70 18408882919389184711
20871998 22 18128821828996123614
21119208 17 11963385245784851729
21501925 9 18411692171608318664
22485316 2 18411979191646225703
23402655 69 18410853265779928805
4047638 21 10303813189693026164
42 15 18411140229919762449
522135 26 18408887347384058493
581208 293 18335416906684798104
94968 8 18261114045684365386

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
8.88
1.32
0.67
10.1
0.16
-0.01
2.25
0.65
-1.43
0.09
0.12
-0.02
-0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.231

> <PUBCHEM_SHAPE_VOLUME>
132.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$