10404
  -OEChem-04192419003D

 22 21  0     0  0  0  0  0  0999 V2000
    0.4818    0.8978   -1.2918 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.7151    0.0573 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6953    2.3103    0.1919 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746   -0.3717    2.2282 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756   -0.2346   -0.0757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5294   -0.4215    0.4659 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1950   -1.5261   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    0.0056   -0.6732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1819   -2.5833   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4269   -0.9732   -0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9774    0.9011   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374    0.2805    0.8847 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2196   -1.7216   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -1.5541   -1.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7052    1.0030   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    0.0258   -1.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8490   -3.5810   -0.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1703   -2.3955   -0.4686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3016   -2.5618    1.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0318   -0.6777   -1.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357   -1.9815   -1.0729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0721   -1.0286   -0.0187 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10404

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
133
4
198
185
6
21
184
176
110
10
101
7
42
205
115
50
146
181
78
69
149
3
158
80
82
191
174
192
206
187
89
35
9
79
103
66
40
122
60
27
106
132
145
23
201
136
171
180
76
129
152
96
120
5
168
143
13
147
83
207
118
166
111
209
26
188
75
16
88
170
91
123
108
30
178
194
210
36
98
8
100
81
173
153
196
86
190
54
43
202
84
165
128
58
131
65
32
175
195
124
125
156
116
90
71
112
182
163
67
177
107
46
172
102
52
104
189
70
179
159
109
41
162
105
135
126
193
68
148
77
127
37
164
20
59
186
139
154
62
119
61
57
141
169
31
167
55
56
64
29
117
138
161
137
1
204
140
47
144
63
18
24
25
49
93
15
95
73
151
17
85
94
155
38
34
113
48
134
203
121
99
142
72
19
53
200
197
130
12
44
183
14
150
22
114
28
97
92
208
211
11
45
74
160
39
51
33
157
199
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.14
11 0.67
12 0.67
2 -0.14
3 -0.38
4 -0.38
5 -0.43
6 -0.43
7 0.28
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
000028A400000002

> <PUBCHEM_MMFF94_ENERGY>
12.3211

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17917699189608659917
10857977 72 14764634109772277249
14251717 144 18412259570936888030
15207287 21 17969773266906756640
15852999 172 17969785378719611376
17834072 14 18335130960689265410
17841504 4 18340209575139419580
18186145 218 17458345226109431265
20201158 50 18187650231871567056
20233049 118 14779539102024685772
20621476 51 17470429747509722498
20645477 70 18335415790120038263
20671657 53 18339924805426830134
20711985 344 17242453807034514660
20828058 19 18411140195174973917
21501502 16 18340778030835031284
23419403 2 14567254132929038810
23526113 38 18113334245393068577
23532345 42 14405184006250481509
23598294 1 16127838334193423713
581208 293 18340204188991915684
59391676 29 18272932734810165943
81228 2 17822294539549482973

> <PUBCHEM_SHAPE_MULTIPOLES>
250.61
6.49
2.43
1.49
4.66
0.47
0.82
2.71
-1.99
-3.17
-0.16
0.72
0.14
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
419.733

> <PUBCHEM_SHAPE_VOLUME>
171.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$