102844
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    2.8684   -1.4210   -0.1642 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5721   -0.7257   -0.4017 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3729   -0.6383    0.8057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249   -0.5469    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2342    0.3408   -1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632    0.7644    0.7263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8145   -0.8177    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7242    0.1343    0.1307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4460    1.5421    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350   -0.2456   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4623    1.6136    0.1283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4887   -1.7158   -0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2519    0.2960    1.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1129   -1.4254    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029    0.3615   -2.2234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7149    0.1301   -1.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1893    1.3489   -1.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4852    1.4068    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6865    0.5235    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1300   -1.8590    0.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    2.4741    0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1322    1.7888   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    0.9582   -0.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888   -1.3299   -0.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8411    0.1879    0.4825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3808    0.1261   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    2.1246    0.7641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4743    1.8814    0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5539    2.0119   -0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  6  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
102844

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
18
62
81
85
54
89
21
73
59
92
91
67
72
70
76
65
117
84
25
97
105
87
5
78
28
60
79
26
24
115
22
118
66
35
8
30
40
49
74
116
7
111
107
99
101
98
56
82
71
63
4
38
33
29
19
108
86
2
95
102
10
113
77
53
16
1
93
104
96
75
9
13
55
51
57
114
39
88
44
52
15
94
43
83
48
68
42
100
45
112
32
50
80
36
27
69
6
31
41
3
90
106
58
14
46
37
109
110
20
61
119
103
17
12
23
64
34
11
47

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
10 0.14
11 0.14
2 0.06
20 0.15
3 0.14
4 0.45
6 0.06
7 -0.29
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 5 hydrophobe
1 9 hydrophobe
3 8 10 11 hydrophobe

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
000191BC00000051

>  <PUBCHEM_MMFF94_ENERGY>
13.354

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18041275547511258319
12162725 195 18343019960781767297
12897270 3 13686303456608046139
12932764 1 18271536341862608503
13839132 238 18340210687193038453
14325111 11 18411981347350562715
14390081 3 18410293597065236657
14993402 34 16486978435534053880
15310529 11 17989201538732646303
15375462 6 18343582945089593671
15775835 57 17775002439814482804
170605 34 18409164445978901336
17834072 14 17967521381605124021
18186145 218 18340772537666207667
19973954 147 18341335504578270529
20388701 513 17168411706019286988
20528008 55 18334289890133872877
20653085 51 18269565948543293993
20711983 171 18060140907817562137
20715346 28 18041573510640916115
21293036 1 15841554119139516832
22485316 2 8430313524240436849
23402539 116 18341039779548723415
23402655 69 18201715137686078445
23557571 272 18198636612486696227
3248919 1 17530974604437181627
449060 50 18261677076920262500
57812782 119 18341328916356738763

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.38
1.45
0.95
1.68
0.36
0.2
1.33
-0.22
-0.59
-0.06
-0.1
0.04
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
409.734

>  <PUBCHEM_SHAPE_VOLUME>
139.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
