3018221
 OpenBabel05082101313D

 34 33  0  0  0  0  0  0  0  0999 V2000
    3.4174   -1.6089   -0.4103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8260    0.1994    0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0241    1.0479    0.1193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2607    1.0023    1.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1187    0.2371   -0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258    2.1015    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7044   -0.8715    0.2991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    1.5564   -0.9248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8132   -1.6633   -0.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5541    0.5874   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.7369   -0.6237 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6081   -1.8514    0.9746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4384   -0.3475   -0.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1619   -0.5626    1.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7049    1.8260   -0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4511    1.5578    0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    1.4712    2.1729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    0.3331    1.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7130   -0.2032   -1.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9217    0.9196   -0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0634    2.8516    0.1365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6032    2.6370    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0935   -0.4350    1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233   -1.5846    0.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6632    1.1078   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331    2.3968   -1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1916   -2.4397    0.2954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6486   -1.0101   -0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4470   -2.1483   -1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5448    1.0065   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565   -1.2627   -0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4138   -2.5831    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7021   -2.2688    1.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9045   -0.9360    1.4984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  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  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  3  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3018221

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.36
10 -0.29
11 -0.07
12 0.28
30 0.15
31 0.15
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
002E0DED00000083

>  <PUBCHEM_MMFF94_ENERGY>
15.7965

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11769659 78 18411983555037761693
122479 349 9727628406176288813
12824470 246 18343026575237131617
13705890 14 18334012804482051900
14123260 362 12901817299601141031
14251705 54 18201165347238470743
14251710 61 18201165360007055070
14576447 43 18410298050925295182
15477762 27 18337112362051997028
17834072 14 18268981017026593624
17834074 16 18265338489733559075
18186145 218 13912621432484971612
20621476 51 17177695763594172442
20645477 70 18340488971241040055
20671657 53 18334014969050454621
20711983 171 8070018952606993896
21354914 74 18410856559861387678
22485316 2 18201440341594327749
231179 274 8070027783091441886
23532345 11 17273142280197861840
23532345 42 18342729694492330962
23532345 88 18259989288069966980
23596394 208 17895739773596859519
3060560 45 16081357618084503883
3086196 2 18056473955229891488
58143232 49 18338801096517693646
76465 3 18261949661462493458
9882013 296 12247379199334630413

>  <PUBCHEM_SHAPE_MULTIPOLES>
241.09
8.1
2.2
1.07
6.57
0.2
0.13
6.62
-0.99
-1.25
0.18
-0.46
-0.09
-0.61

>  <PUBCHEM_SHAPE_SELFOVERLAP>
434.883

>  <PUBCHEM_SHAPE_VOLUME>
155

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
