379
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
    3.2599   -1.2402    0.9769 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0233   -0.5525   -1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921    1.1575    0.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640    1.9357   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1637    0.1296   -0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8129    1.0966   -0.5697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2849   -0.6106    0.4380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4888    0.2738    0.5265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9321   -1.6598   -0.4518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6519   -0.5301   -0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1166    0.6678    1.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2474    1.8792    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7798    2.4971   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    2.6831    0.6438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5672    0.6319   -1.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.6027   -0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4805    0.4377   -1.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5509    1.7732   -1.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8864   -1.0986    1.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484    0.1032    0.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7808   -0.4378    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8629    0.9387    1.3125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3673   -1.2014   -1.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -2.1748    0.0896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2007   -2.4092   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0177   -1.7623    0.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
379

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
10 0.66
2 -0.57
26 0.5
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 1 2 10 anion
3 3 5 7 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
0000017B0000000A

>  <PUBCHEM_MMFF94_ENERGY>
0.4605

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 9727636107126327987
12932764 1 18115600227283872944
14251710 61 18342184392332928823
14390081 3 8286204937682367053
177051 138 18202284744785931159
18186145 218 13479137864985105980
18342897 69 18411982434077547929
18342897 96 8214136361276036929
19107657 162 18131633361326160775
19107657 9 9367350348829144979
20211469 16 18413673517294496853
20281407 28 18271811193994292121
20645477 70 18194959867394728647
20653085 51 9511174192024930604
20671657 53 18260263075144894701
20711983 171 9583508828749078704
20767249 442 8646773265972610751
21524375 3 9367350301684900329
22485316 2 18408600361980150745
3086196 2 18272926090353386121
449060 23 18341621399239664055
94968 8 18335705000137696067

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
6.65
1.77
0.93
1.82
0.33
0.03
-4.93
0.15
0.49
0.01
-0.41
-0.11
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
350.033

>  <PUBCHEM_SHAPE_VOLUME>
124.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
