13010742
  -OEChem-10241503253D

 27 26  0     1  0  0  0  0  0999 V2000
   -0.7365   -1.9579    0.9323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753   -1.4101   -1.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4412    0.3571    0.3695 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8793    0.8884   -0.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1397    0.1386    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    1.2428   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4691    0.6970   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680   -1.0747   -0.0953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6799   -0.1084    0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9343    0.7841    0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9924    0.4432   -0.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    0.3679    1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8351    0.8601   -1.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898    1.9442    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1653    0.1309    1.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0633   -0.9097   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6711    1.2728   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    2.2730    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5830    1.7316    0.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4473    0.7276   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5987    0.3366   -0.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7533   -0.1319    1.2568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6173   -1.1394   -0.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0232    0.7447    1.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8809   -2.8755    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9162    0.1265    0.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    0.4715   -1.3359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 25  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  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 10  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
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13010742

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.29
11 -0.3
2 -0.57
24 0.15
25 0.5
26 0.15
27 0.15
3 0.06
6 0.14
8 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 11 hydrophobe
1 2 acceptor
1 9 hydrophobe
3 1 2 8 anion
3 3 6 10 hydrophobe
3 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
00C6873600000001

> <PUBCHEM_MMFF94_ENERGY>
7.3026

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.622

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 13973964294321483080
12932764 1 16081355410988460152
13380535 76 18411984645949093814
13690532 89 18409166606025918440
14325111 11 18339925917913186169
14577589 140 18271811250192876934
14943859 89 18409448094008694552
14993402 34 18260827102971674413
15775835 57 18412544280145402193
187816 3 17489869323535963353
20279233 1 17346887758472249508
20645477 56 18342453777240490800
23235685 24 18341328924698863872
23380061 50 17131822210184394218
23402539 116 17917985057947063621
3248919 1 15410629133100041608
3250762 1 17198520912975775665
366044 4 18272932708871381359
528862 383 17823127934944913962
69090 78 18131627885305999484
81539 233 18188769436066891559

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
7.11
1.46
0.83
4.98
0.66
0.07
-1.69
-0.05
-0.59
-0.04
-0.17
0.23
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
395.903

> <PUBCHEM_SHAPE_VOLUME>
135.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
