79544
 OpenBabel05082101303D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -1.6758   -1.5135   -0.8267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7038   -1.7457    1.4686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977    0.0334    0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -1.0968   -0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4015   -0.2487    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5542   -0.7534   -0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599    0.9108    0.5521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -1.8885   -0.9306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6953    1.2148    0.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2321   -0.2112    0.3618 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    2.1913   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8193    2.2430    0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272   -1.2401    0.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5640    2.1046   -0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6112    0.2177    1.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6601    0.9429   -0.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3296   -1.2834   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2344   -2.0195    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6825   -0.4768   -0.9909 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -1.1437    0.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3515    0.1561   -0.9787 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3014   -0.5057    0.6375 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0802    1.0756    1.6205 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3174    0.6471    0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924   -2.0725   -1.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1385   -2.8249   -0.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1812    1.3437    1.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9455    1.3923   -0.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738   -0.3829   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419   -0.4232    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0161    2.0281   -1.2986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7193    2.9503    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939    2.6097    0.0385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5222    2.1379    1.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3865    3.2478    0.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996    1.2147   -0.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2230    2.9677   -1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742    2.0672   -1.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  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 12  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79544

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
108
149
7
20
34
42
156
39
76
21
155
62
19
111
67
79
57
48
80
119
100
94
33
84
88
153
15
83
25
159
91
13
105
10
152
117
120
11
95
115
38
58
144
86
138
52
36
2
75
99
70
93
137
143
60
53
135
130
3
17
106
9
127
63
51
158
140
92
5
4
112
74
49
123
46
8
90
151
145
147
24
97
47
122
121
82
139
31
101
118
12
107
32
103
125
6
18
56
78
154
81
23
128
133
27
68
126
55
35
59
124
16
65
104
43
146
66
28
136
141
116
142
113
37
26
77
22
14
110
61
29
45
157
98
64
72
89
40
71
54
85
30
129
87
109
73
148
96
131
69
114
41
150
44
132
102
134
50

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
13 0.66
2 -0.57
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000136B800000095

>  <PUBCHEM_MMFF94_ENERGY>
8.2552

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411135835688326645
11543360 7 11455890278461102138
122479 349 18410295791672283382
12633257 1 13479432534375825705
12892183 10 17967822638726595675
13103583 49 13046521782749101053
14123255 352 18410854339163062980
14123255 52 18413107247384291630
1420 369 8214137469472694052
14251710 61 8790877484659710084
14251732 14 8213857163275344504
14251758 9 18201155456725080186
14251764 38 17832132827971515389
15061688 2 18264487296024178191
17834072 32 18341897376674371840
18915474 69 10159699097224123450
193927 3 11891325427407376442
19782 4 18340768148098900431
20621476 21 12901813962570119896
20645477 56 18059583532594677330
20645477 70 16199890418316026910
20871999 31 12823008674077419523
21401589 2 18337963298753943505
21713013 43 10807935938049486578
23403322 49 8718827582771169601
23590187 32 18342741784319029217
27216 239 18410578417763617435
2838139 119 18268422452066165029
328317 168 18201432528795738749
4259306 186 8934708972939669377
5207 217 18342446033746447581
57265010 4 17604151527013567394
59345606 38 18341328907798511285
90127 26 18338528529472031418

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
11.51
2.64
0.99
9.68
0.83
0.05
9.96
0.31
-1.55
-0.27
-0.58
-0.21
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
504.225

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
