25216635
  -OEChem-12242200113D

 37 36  0     1  0  0  0  0  0999 V2000
   -1.1036   -2.3904    1.5705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6732    0.5036   -1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2179   -3.7102   -0.0492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3899    0.9455    0.3971 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.4021    0.1468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    2.5923    0.6192 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6795    0.4898    0.5197 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7296    1.3635    1.1562 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3665    1.0986   -1.0783 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8194   -1.4098   -0.5848 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5328   -0.9042   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4952   -0.4562    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.0725   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0470    1.4637    0.5270 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4239    0.4843   -0.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6816   -2.6331    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4253    1.9416    0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8451    0.9505    0.1877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4373   -1.7117   -1.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134   -1.6978   -1.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3628   -0.0635   -1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7127   -1.2931    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0317    0.3282    0.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3749   -0.3176    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838    0.9228   -1.2319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763   -0.7193   -1.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1327    0.9790    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4730    2.1448   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7170    2.8518    0.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2337    2.2759    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4868    3.2805    1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9975   -3.1764    2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2552    1.2826    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4885    1.3158    2.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6457    1.7269    0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8470    0.8436   -1.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2986    1.4732   -1.2189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 18  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 18  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25216635

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.65
10 0.36
13 0.25
14 0.33
15 0.57
16 0.66
17 0.28
18 0.55
2 -0.57
24 0.37
3 -0.57
30 0.36
31 0.36
32 0.5
33 0.4
34 0.4
35 0.4
36 0.4
37 0.4
4 -0.68
5 -0.73
6 -0.99
7 -0.7
8 -0.85
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 donor
1 6 cation
1 6 donor
1 8 donor
1 9 donor
3 1 3 16 anion
4 7 8 9 18 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0180C67B00000001

> <PUBCHEM_MMFF94_ENERGY>
29.6638

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.013

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18412826902036467654
12596602 18 17385729109929236480
12788726 201 17682982220243019282
14251752 14 11599732740250133393
14251764 75 17484534343127403953
14787075 74 18343302574626515649
1741750 31 18409729573554867330
17834072 32 18412829109660733312
18785283 64 18117276956783597834
20374829 77 9367343717410254477
204376 136 18334857190868111631
20567600 254 18409163277763867901
20645477 56 18410298033866693108
212916 134 18340474617454912794
21401589 2 18272092711915408049
21524375 3 18271525290922169119
22079108 93 18410576188870620189
22224240 67 18335424565328879457
23402539 116 18341606062064431191
23500284 214 18411421713117207582
23557571 272 18199484318792688582
474 4 18267583511724574947
474229 33 18408608080579863099
5104073 3 17969210317844872768
59682541 35 18339932597536560169
59755656 520 18409165506583057734
633830 44 18199465467696105110
9981440 41 18336268955377157459

> <PUBCHEM_SHAPE_MULTIPOLES>
322.05
10.71
3.09
1.13
10.41
2.62
0.08
-10.72
-1.15
-1.76
-0.82
0.18
0.1
0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.204

> <PUBCHEM_SHAPE_VOLUME>
192.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$