71356951
 OpenBabel05082101323D

 25 24  0  0  1  0  0  0  0  0999 V2000
   -0.5394    1.6081   -0.4155 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8778   -1.9665   -0.2615 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3567    0.6923    1.2788 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6342    0.3844    0.2850 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0921    0.7826   -0.0073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0927   -0.3686    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3348   -1.0075   -0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5106    0.0861   -0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8740   -1.6368    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0570    0.8899    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9595    0.5359   -1.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    0.3745    1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1739    1.1585   -1.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3786    1.6129    0.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8910   -1.1714   -0.5701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.7817    1.1584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2128   -0.9969   -1.3747 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1050   -1.7443   -0.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8258    0.8812    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2098   -0.7493   -0.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5865    0.4639   -1.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -1.8027    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4101    1.4487   -1.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7637   -0.1152   -0.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4187    0.0174   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  1  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71356951

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.37
10 0.65
11 0.06
2 -0.57
22 0.06
3 -0.57
4 0.23
7 0.06
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
3 1 4 7 hydrophobe
5 1 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0440D2170000004F

>  <PUBCHEM_MMFF94_ENERGY>
22.3539

>  <PUBCHEM_FEATURE_SELFOVERLAP>
24.145

>  <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18409725171313518288
12138202 97 18409443674387373766
12932764 1 18040711472582601064
13024252 1 15791449335765327281
13380535 76 18340765957861180558
14325111 11 18338233752612385340
14577589 140 17967814929217678572
14993402 34 18334005086325620341
15775835 57 18334010549534388177
16945 1 18410294675012512892
20201158 50 18202001010677463446
20828058 34 18409442570533117366
20871998 184 18271812366520585006
21501502 16 18267309918303184684
23235685 24 18340482283760766537
23402539 116 18273206496009671677
23552423 10 18115305729965853156
23559900 14 18341889693895380952
2748010 2 18194958767197246420
3248919 1 18060706095686224076
4175511 318 17676482826442709148
5084963 1 18201144477912952329
6333449 129 18341894112520040086
75552 356 18411701014835165742

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
5.82
1.72
0.87
6.07
0.59
-0.07
-0.58
0.5
-1.02
0.09
-0.55
-0.11
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.737

>  <PUBCHEM_SHAPE_VOLUME>
139.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
