10374713
  -OEChem-06042102473D

 27 26  0     0  0  0  0  0  0999 V2000
    2.3913    1.7897   -0.2835 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4844   -1.7360    0.3520 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0253    0.5083    0.1579 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3094   -0.3545   -0.6171 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7380    0.2105    0.5773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3905    0.2402   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842   -0.0771   -0.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7549    0.4881    0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326   -0.0698    0.3237 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8001   -0.6093   -0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0987   -0.3901   -0.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7211   -0.5583    1.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9083    1.1736    1.0738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4002    1.0235   -0.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.7103   -0.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203   -1.0514   -0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8842    0.6771   -1.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7673   -0.3122    1.5792 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6200    1.4380    1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4123    0.9052    0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2452   -0.8217    1.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -1.2565   -1.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2988    0.3344   -1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6411   -1.3360   -0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7193    0.3252   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8955   -0.0093   -1.7730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574    1.8071   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 27  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10374713

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.44
10 0.57
11 0.06
2 -0.57
22 0.36
23 0.36
27 0.4
3 -0.32
4 -0.99
8 0.3
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 4 cation
1 4 donor

> <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>
009E4E3900000001

> <PUBCHEM_MMFF94_ENERGY>
5.8307

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11314027972287694041
114248 4 17822015315113665471
11987891 38 18342458153796276103
12932764 1 17774993613989057473
14251717 144 18410292484516219747
14252887 29 17275110509391709934
15477762 27 18410857633856458214
177051 138 17489588943796804055
17834072 33 17704070733046415516
18186145 218 17749103401000073449
20279233 1 17894634768114691658
20645477 70 18413671313860437551
21119208 17 18410294713725117455
21293036 1 16732707142363721609
22485316 2 18343297085309950331
23402539 116 14692566594908554321
23402655 69 18333731295277361261
23532345 12 17704081663611733009
23590187 302 18335423469368602148
42 15 15770061605364076751
522135 26 18408321081773835419
93112 12 18335140920776434099

> <PUBCHEM_SHAPE_MULTIPOLES>
204.67
9.39
1.15
0.82
8.44
0.07
-0.02
-2.09
2.12
-1.2
-0.02
-0.01
0
-0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
372.997

> <PUBCHEM_SHAPE_VOLUME>
130.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
