88454
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -1.4602    1.0619    0.5209 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -0.8224    1.3722 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1405    0.8937   -0.5387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4049   -0.6145   -0.5389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6556    1.2503   -0.5862 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -0.9714   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872    0.7125    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -0.4860    0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437    0.0145    0.4910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207    0.0546   -0.8039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1093   -1.0931   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6394    1.3466   -1.4040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    1.3588    0.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9078   -1.1019    0.3053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9820   -1.0523   -1.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2013    0.8545   -1.5027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5359    2.3393   -0.6372 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9972   -2.0604   -0.5309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4273   -0.5418   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0147   -0.3725    0.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3032    1.1668    1.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5311   -0.8814    0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5885    0.6046    0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9419   -0.8258    1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6609    1.0057   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4114    0.0004   -1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8379   -1.0638   -0.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6546   -1.0376   -1.8603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5961   -2.0595   -0.8695 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  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>
88454

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
62
122
54
93
89
18
126
81
137
57
46
60
133
121
10
12
50
103
68
105
109
116
123
77
132
9
140
6
75
69
97
111
13
51
96
55
49
59
7
33
64
104
79
108
88
107
25
131
39
91
2
99
120
136
128
61
76
115
71
4
106
110
24
70
95
119
22
134
52
37
36
43
117
90
45
138
5
84
73
20
63
100
114
101
113
16
30
135
14
42
11
124
78
139
80
65
53
3
67
92
26
125
112
31
40
32
44
15
56
17
129
28
58
87
35
21
8
19
23
85
47
127
41
98
82
72
118
66
48
74
38
83
27
34
86
94
102
130

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
2 -0.57
7 0.28
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000159860000003E

>  <PUBCHEM_MMFF94_ENERGY>
11.8618

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 11891329846485735759
10857977 72 14836133160435298201
12186901 62 15502376755640524771
12251169 10 15267336344739538204
12815109 37 17917705799389222813
13549 16 14996282496577271016
14123260 362 11530482203344829343
17041 50 16588023541078243172
177051 138 18060422400163740902
17834072 14 18260543424972022956
17834072 8 14345788302203111722
18186145 218 16443068321771233037
20201158 50 18187651279838468442
20211469 26 18411417285164180940
20645477 70 18113907082350493194
20671657 53 18260829297721087716
20711985 327 17917716807401387248
20742870 56 16515682234891928008
21119208 17 15140678064218128318
21501925 9 18412824690281459720
22485316 2 18059853930871388894
22959321 28 12679460872144615722
22959321 60 14045742599578914090
23402539 116 17968370165795101549
23402655 69 14129058089190013590
251288 83 17846494846869621342
3086196 2 17632578227834549473
93112 12 16732988651610519548
9882013 296 15554441912058931900

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
8.68
1.26
1.12
2.18
0.05
0.18
-4.15
-0.14
-0.01
-0.16
-0.32
-0.09
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
388.718

>  <PUBCHEM_SHAPE_VOLUME>
137.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
