5354834
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.7048   -0.7603   -1.1160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1626    1.3257   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8104    0.6076   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2801    0.3977    0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3147    1.5466   -0.4657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4684   -0.8359   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6926    0.8772   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6237   -1.7246    0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1250    0.4385    0.9115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9774   -0.5711    1.1251 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5306   -1.3016   -0.0309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3952    1.6937   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1157    2.1989    0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -0.2449   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6084    0.2168    0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0757    0.0805    1.4983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2169    0.9677    0.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    2.4312    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1040    1.9066   -1.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646   -1.4535   -0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6341   -0.5203   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6103    0.0412   -1.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4227    1.5955   -0.8497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4715   -2.0920    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7102   -2.5894   -0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5702   -1.1757   -0.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7380    0.9783    1.7717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2484   -0.8975    2.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8102   -2.3487    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5354834

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
37
28
14
104
15
67
84
49
17
1
108
101
69
5
94
64
39
21
105
2
6
54
56
22
4
73
93
26
95
97
110
98
10
99
70
41
74
59
89
7
107
36
55
86
8
44
13
61
88
9
23
16
50
31
35
29
81
102
66
68
65
60
78
27
12
46
77
34
51
33
20
11
71
57
30
40
45
18
38
42
76
53
90
106
47
52
72
62
109
19
100
24
43
63
96
32
85
48
58
83
25
87
75
80
82
91
92
103
79

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 -0.14
11 0.5
27 0.15
28 0.15
29 0.06
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051B5520000001C

>  <PUBCHEM_MMFF94_ENERGY>
9.9659

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 10663817498757026001
10465860 228 11095893661240385204
11543360 7 14779551214069921491
11715629 250 8935004767495314521
12006461 19 18342176648163736306
122479 349 10663818598411221621
14123255 352 8574418816917845310
14123260 362 9511460061011511475
1420 369 18341331201691154095
14251710 61 18412265047199739719
14252887 29 18342454867903338064
15239191 94 18408604751415595811
15775835 57 9871753502878599611
177051 138 18413387661477420601
17834072 32 9006522510442148043
17834072 33 18410016567575187532
17834072 8 18114452397801037901
18186145 218 11891620057431441304
18915474 69 18186527591987437486
19107657 162 18272365347786099967
19107657 9 11671776104612945472
193927 3 18337117847189529091
19782 4 8358255917127858847
20281407 28 18337952281746032240
20281475 54 18336265635209083928
20645477 56 7925624531843983781
20645477 70 18188485916949342655
20671657 53 17895184528482347261
22169311 14 17560800996366285625
22485316 2 18334573495403994664
23500284 214 11095879397611550373
23532345 42 18411412921371952106
23590187 173 10953458544158944102
23598291 2 18260561030016959669
449060 23 18334296422620946032
58051976 100 18187641389145906013
94968 8 18260547840034801602

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.83
1.7
0.96
3.94
0.13
0.05
5.73
-0.17
0.72
-0.16
-0.73
0.07
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
401.798

>  <PUBCHEM_SHAPE_VOLUME>
139.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
