229387
 OpenBabel05082101313D

 44 43  0  0  0  0  0  0  0  0999 V2000
   -2.9444   -1.2497    0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0906    0.1789   -1.6422 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2010   -0.2016    0.7458 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5904   -0.4321    1.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -1.4744    0.6613 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4079    0.8524    1.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0083   -1.1922    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6897    1.4947    0.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670   -2.4590   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4438    0.5367   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2432   -2.1954   -0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6960    1.1592   -2.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0448    0.8010    0.5067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3149   -0.0920   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0606    1.7020   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8108    2.5716    0.8045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2969    0.2058   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6681    0.5483    1.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1324   -1.2015    0.7890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4562   -0.8528    2.3526 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8877   -2.2298    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2178   -1.8878    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3538    0.6208    2.0040 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8711    1.5660    2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1289   -0.7958   -0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5192   -0.4181    0.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7623    1.8359   -0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    2.3937    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9906   -2.8455    0.9873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -3.2319   -0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4000    0.2525   -0.3279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8767   -0.3813   -0.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425   -1.9001   -1.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8232   -3.1247   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2946    2.0713   -2.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7538    1.4140   -2.6418 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2394    0.4593   -2.7886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5699    0.1713    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2976    1.3971    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5526    2.3446   -0.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7761    1.0909   -0.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5301    3.2107    0.2830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3616    1.9581    1.5246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1217    3.2171    1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
229387

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
39
121
149
108
197
53
152
117
36
62
41
10
84
32
107
70
87
100
9
52
81
15
58
105
128
8
27
199
146
175
54
187
113
196
201
118
135
30
150
134
176
16
86
51
83
139
174
194
57
159
6
71
50
101
153
55
112
142
177
198
144
48
140
161
59
56
14
38
11
93
172
160
72
25
5
78
151
34
164
94
170
185
44
162
26
19
125
148
200
49
120
137
20
22
165
17
80
143
141
116
145
179
131
13
184
97
178
24
98
190
106
119
129
163
186
158
92
193
147
166
155
132
85
126
66
181
189
82
29
2
169
91
192
89
90
73
37
188
96
127
33
18
110
202
130
40
111
60
133
31
7
180
47
102
88
77
115
104
124
43
75
28
171
12
195
157
122
64
114
156
46
23
68
74
42
136
69
45
61
65
168
4
138
123
183
182
3
173
103
95
21
109
63
191
167
35
154
67
79
99

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.28
13 0.06
14 0.66
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 12 hydrophobe
1 16 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0003800B00000027

>  <PUBCHEM_MMFF94_ENERGY>
3.8153

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 17775570806449359444
10670039 82 18410575089475394444
10753850 27 9223219755264767425
11056379 131 18196090164742206855
12390115 104 18343309158690061355
12555020 224 14979964683180017094
12596602 18 16515686628406602177
12616971 3 17458613519921201032
12892183 10 15285913611782698843
13237642 15 12901535876121871886
13887833 79 16415481549471246472
1420 369 8214137482235971489
14251764 38 18053655064946078208
14251764 75 18341897334188884241
14840074 17 17967541159381285661
14848178 5 10879999042852221348
15342168 16 18340761525881835095
1768 23 17968109632994751036
17834072 32 18412539916463845985
17857418 61 12031796859570977630
20374829 77 9223228559821032883
20621476 66 18410016550332177032
20621476 78 13398356728992692780
20621476 91 11169916112489927528
20645477 70 16271095963915004462
20843269 155 9511460004971728060
21315763 87 12757155675115020272
23403322 49 9223227477462855187
23596394 208 17346607404477033726
270888 7 18270955748721807209
312425 54 12468902170569415308
312425 83 16844715568944107472
32948 21 18271810142529248734
5104073 3 18114729504237242706
59682541 52 15984822567356222069
633830 44 17968088738242859850
76465 3 9007052478787347843

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
15.41
2.59
1.5
2.43
0.38
0.45
-13.82
2.19
-3.22
-0.06
2.23
-0.45
-1.69

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.243

>  <PUBCHEM_SHAPE_VOLUME>
202.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
