61968
  -OEChem-10091916343D

 34 33  0     0  0  0  0  0  0999 V2000
   -5.8834    1.5903   -0.2770 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258    0.1342    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1019   -0.3905   -0.2843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5325   -0.7685   -0.1941 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2560    0.5276    0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8061   -0.2164    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077   -0.0887   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0018   -1.0825   -0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7607    0.8019    0.1936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -0.5812    0.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3430   -0.2087   -0.3231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6434    0.2824    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5659    1.1142   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    0.3084    1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1139   -0.5324   -1.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -1.3801    0.1650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4850   -0.9068   -1.2812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6988   -1.7600    0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1441    1.4997   -0.3730 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2152    0.7085    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9464    0.7999   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7711   -0.1321    1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6640   -0.2499   -1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -1.0687    0.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -2.1051    0.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0406   -1.1463   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    1.7815   -0.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7168    0.3432   -0.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7519    0.9541    1.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3970   -0.5336    1.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2549   -0.2657   -1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4635   -0.3707   -0.0904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6427    0.3316    1.3164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    1.5283   -1.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 34  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 12  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
M  END
> <PUBCHEM_COMPOUND_CID>
61968

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 -0.29
12 0.42
30 0.15
31 0.15
34 0.4
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
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>
0000F21000000001

> <PUBCHEM_MMFF94_ENERGY>
-1.0485

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18059857280872215118
117890 112 18408604755710556596
12091667 2 18410293636020895371
12714333 28 17989207049022725730
12815109 37 18273216408804597144
13288520 33 9799691498336578563
13533116 47 17676759891326816210
14123238 8 13110968625965908994
1420 363 10809342235064851976
14251718 22 11167943558754648494
14251764 46 18040998457960043963
14350574 20 9943804486708852707
14729087 3 18411415107357656352
15048467 5 18408603660319874756
15242439 84 17704071819704796522
15501527 16 18408604751737355653
15716309 27 11386369244478208697
16079462 125 18202272620077553896
17834072 33 11095878281083655226
17834072 8 17632577162471487977
17834076 25 18260548934992986115
187816 3 15698002941721400194
20281389 69 18259983764573361645
20621476 66 18335143093845464469
20621476 8 18334858286570068798
20645477 56 18335419067343511439
20645477 70 17489316222412278086
20767249 213 18343021107448221458
21130983 4 17603308180879641444
220451 1 16226045613633665274
23035841 295 8790887380343669764
23218964 4 18412262835375783434
23402539 116 18343579667992675743
23402655 69 17846779577289221583
28498 318 18343304726790305094
300161 21 18202560687881908638
42788 4 18410575097585027498
4463277 17 18409167727408028092
57483677 66 10159703477695418804
59345606 91 18342457054099713690
8209 1 17917713513256013806

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
17.6
1.05
0.67
5.56
0.18
0.01
6.74
-0.3
-0.88
-0.06
-0.06
-0.01
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.839

> <PUBCHEM_SHAPE_VOLUME>
156.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$