44135834
 OpenBabel05082101323D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -5.1303   -1.0963    0.6182 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.8692    0.8596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7416   -0.1141    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6869    0.0540    1.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6642   -1.0762   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9486    1.0255    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025   -0.3364   -1.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    2.0579   -0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3885    1.0840    0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1106    1.3694   -1.1449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1369    0.4289   -0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.8869   -0.7907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3258   -1.6405   -0.1284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381   -1.4472    0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0640   -1.5917    1.5561 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3254    0.5981   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3229    0.4625    0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9817   -0.5654    2.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2682    0.6208    2.3852 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0836   -1.8101    0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0915   -1.6327   -1.3621 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5400    1.7330    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4193    0.3848   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4494   -1.0430   -1.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4145    0.2037   -0.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4364    2.6773   -0.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6908    2.7377    0.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9834    0.4030    1.2905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519    2.1499   -1.6952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5237    0.8294   -1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481    0.9201    0.0941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.4268   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3537   -2.7182   -0.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  3  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  3  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44135834

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
55
32
36
81
4
131
9
91
49
21
78
138
17
11
43
94
127
15
112
108
52
90
7
68
44
66
12
47
19
16
25
41
62
93
82
101
72
134
84
51
96
132
80
10
76
48
50
54
103
106
67
74
28
120
137
102
117
46
60
6
30
13
79
22
73
99
61
56
58
129
65
26
39
75
88
8
124
40
3
27
118
113
92
42
115
69
70
23
38
121
114
1
20
37
128
85
98
97
29
107
53
5
64
95
83
126
33
105
34
57
130
136
104
109
119
18
122
24
100
135
45
89
87
125
59
63
133
31
71
116
123
111
110
77
14
86
35

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.14
11 -0.29
12 -0.14
13 0.5
22 0.15
28 0.15
31 0.15
32 0.15
33 0.06
4 0.14
6 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
02A1759A00000020

>  <PUBCHEM_MMFF94_ENERGY>
4.5218

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 18196932386633294967
10968037 57 17987508372805264487
11128504 68 17603871108973000396
11543360 7 18187365385809700772
12596602 18 12679168419463884686
13103583 49 16056606490483824467
13911882 115 18125434460997971802
14123255 352 11314317148119901382
14123256 34 18336832017464529531
14178000 22 11169921580031255784
14251710 61 18271802436534792083
14251732 14 18408612474093874294
14251732 17 12463303479025461763
14251757 5 17823147893843237082
14251758 9 12895083890107881880
14251764 30 18337679719022178907
14251764 38 11746941979389834390
14252887 29 17489007341227704256
14455015 7 17418376870369827454
15061688 2 10881394331449857929
15501527 24 17530686519711355406
15527383 91 15769775762600779058
17041 49 12751224943949071002
20621476 21 18130517395958755622
20871999 31 18113612361752690037
22765269 38 13406796661883469918
23016692 55 18334575772216729199
23590187 135 18271798013246192778
238078 22 18335138687340946121
328317 168 13551189991561249454
351380 180 7781518113643070446
5207 217 16153716461186686442
5352402 22 17060340729700045598
548570 60 11458423526927741326
58999712 33 10735878369791716708
59345606 45 17240202127331817587
8217 86 18188778360803412163
9981440 41 10231764405145050773

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
11.91
1.78
1.33
5.8
0.31
0.11
-7.24
-3.86
-1.75
-0.13
0.84
0.07
0.72

>  <PUBCHEM_SHAPE_SELFOVERLAP>
479.843

>  <PUBCHEM_SHAPE_VOLUME>
164.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
