7714
  -OEChem-09042109073D

 33 33  0     1  0  0  0  0  0999 V2000
    2.4435   -0.7161   -0.0661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965   -1.8746    0.2643 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    0.6387   -0.3970 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7837    1.0127    0.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3682    0.1944   -0.3441 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2730    1.4511    0.1242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6983    0.5505    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4396    0.5198   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8549   -0.2425   -0.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2223    0.1265    0.2944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012   -0.8267    0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3854   -0.6125   -0.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7174   -0.2212    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    0.7107   -1.4901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8270    0.8331    1.3210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5884    2.0811    0.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    0.3788   -1.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1751   -0.8769   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1661    1.6433    1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3847    2.4144   -0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.3452    1.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8906    1.6241    0.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788   -1.3154   -0.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8744   -0.0705   -1.3718 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    0.6785    0.6350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8353    0.6022   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770    1.2075    0.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2205   -0.0871    1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -1.6945   -0.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4060   -0.3864   -1.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7389   -0.4643    1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9026    0.8519    0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5357   -0.7601   -0.2346 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7714

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
100
64
74
8
96
17
56
84
38
93
2
75
12
83
30
46
94
51
6
41
73
5
87
98
15
55
62
24
92
25
90
99
7
21
18
69
60
4
77
23
42
79
27
97
14
95
72
9
40
66
31
88
13
86
20
91
37
29
49
65
3
43
57
39
101
28
85
50
81
45
26
89
33
68
16
52
76
11
78
47
59
10
35
80
44
48
70
34
32
61
67
58
71
54
36
82
53
19
22
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 13 hydrophobe
1 2 acceptor
3 4 5 7 hydrophobe
3 9 10 12 hydrophobe
5 1 3 6 8 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
00001E2200000001

> <PUBCHEM_MMFF94_ENERGY>
2.9833

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17917998299805568737
11287383 113 17676490596465854049
11858739 19 18411980230896585647
13167823 11 18412823607891769919
13533116 47 18342175548705083666
13690532 89 18411136931136952781
14123238 8 17989208161751623261
1420 363 17312825987760580065
14251718 22 8934995967751032865
14455015 7 18186809080191818051
15242433 33 18411982494064756223
15242439 84 17240483619979033881
15477762 27 18334296453324085548
17834072 33 18343300396734997341
17834076 25 18341614840703394204
200 152 18342737412469433913
20645477 70 18336264561583596838
20767249 213 9583517616769059259
21267235 1 18341900654219494646
220451 1 18342463677129227343
22485316 2 18411698820106864469
23402539 116 17846494842843945957
23532345 1 18264210377860699152
23536379 177 18411138031128758617
2871803 45 17894910702631141002
33824 294 18334010584479975058
42 15 18341896285947506749
42788 4 18412263952478769501
465052 167 18342462542667316495
522135 26 18409167723049640380
5374978 207 17275101738788813016
57483677 66 18410854387030175895

> <PUBCHEM_SHAPE_MULTIPOLES>
255.8
14.35
1.26
0.67
18.35
0.24
-0.01
3.33
0.6
-1.84
0.09
0.13
-0.02
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
489.455

> <PUBCHEM_SHAPE_VOLUME>
158.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$