8174
 OpenBabel05082101303D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.7782   -1.8194    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0476    0.8407    0.0043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2262    1.6602   -0.2212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3005    1.7006    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4664    0.8001   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5363    0.8328    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7920   -0.0725    0.7402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7748   -0.1434   -0.7204 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0523   -0.9048    0.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9817   -1.0413   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8822   -1.8531   -0.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0598    0.2070    0.8905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1507    0.1811   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4004    2.3116    0.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0795    2.3192   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4571    2.3191   -0.7082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1635    2.3837    1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2850    0.1885   -1.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3163    1.4561   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4114    1.4819    0.5578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4077    0.2860    1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9673   -0.7556    0.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9421    0.5607    1.6226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9116    0.4085   -1.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -0.8101   -0.8422 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2632   -1.4882    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9161   -0.2524    0.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1247   -1.7195   -1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8902   -0.4442   -0.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8678   -1.3213   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9638   -2.4419   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7251   -2.5516   -0.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5679   -2.3752    0.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 33  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8174

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
10 0.28
33 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 11 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>
00001FEE00000029

>  <PUBCHEM_MMFF94_ENERGY>
2.159

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12006461 19 18341894048274742266
122479 349 10375867497954586588
14123255 352 9367053450904682994
14123260 362 8718542848030293371
1420 369 18342176682718919863
14251705 54 18413110537128955870
14251710 61 18411140233698050910
14252887 29 18272647952956368546
15239191 94 18410015428997117864
15477762 27 18261955245036165788
177051 138 18413386536085297188
18915474 69 18261119547716651022
19107657 162 18342171138021382350
193927 3 18410301310563074282
19782 4 8502367802674557542
20281475 54 18411143527948711332
20645477 70 18335412530255522535
20671657 53 18040147414153181364
20711983 171 7853573508779062352
22485316 2 18336542699549943120
22646028 28 18410291410673688206
22959321 4 18412262878067220877
22959321 60 11312054383027706877
23590187 138 10954004945867410775
27216 239 10879988077948213015
4028521 119 10737286835507506862
449060 23 18335703772109235384
58051976 100 18261107427118773981

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
8.89
2.04
0.87
0.18
0.3
0
6.31
-0.12
-0.17
0.05
0.07
0.14
0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.327

>  <PUBCHEM_SHAPE_VOLUME>
143.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
