22833646
  -OEChem-12242200093D

 37 36  0     1  0  0  0  0  0999 V2000
   -2.0835   -1.6152   -1.4821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6312    1.8138   -0.6090 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0354    2.1371    1.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5926    1.6404   -1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7013    2.2463   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1503   -2.2288    0.5582 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9664    0.6664   -0.1954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1763    1.3579    1.8829 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945   -1.3143   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2735   -2.6816    0.4096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1592   -0.9524    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1440   -3.1138    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5554    0.3996   -0.4866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0206   -0.6801    0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0462   -1.5455   -0.2556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4645    0.7245    0.7695 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7476    1.5372    0.1137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6836    1.6088   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0410   -0.5543    0.2978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145   -1.2995   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3767   -2.6637    1.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.4443    0.0407 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3241   -0.9402    1.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8010   -1.7421   -0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2383   -3.2067   -1.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3431   -4.1006    0.4773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4192    0.3944   -1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2195   -2.1257    1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2369   -1.1862    1.4713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9649   -0.6476   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3957    0.7014    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2561    1.5221   -0.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5421   -0.0798   -0.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7567    2.2652    2.0837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0559    0.7988    2.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054    2.5382   -0.2078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7326    2.2196   -2.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 16  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22833646

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
12 0.3
13 0.33
14 0.06
15 0.57
16 0.33
17 0.66
18 0.66
2 -0.65
28 0.37
3 -0.57
32 0.36
33 0.36
34 0.36
35 0.36
36 0.5
37 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 2 3 17 anion
3 4 5 18 anion

> <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>
2

> <PUBCHEM_CONFORMER_ID>
015C69EE00000001

> <PUBCHEM_MMFF94_ENERGY>
12.1941

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.016

> <PUBCHEM_SHAPE_FINGERPRINT>
11370993 70 18411409622642130440
13618510 140 18338798909767299793
14123250 116 18131637772473715377
14251745 187 18055063526402862880
14251764 75 18268160772557383049
18219364 16 18264216815757641481
20621476 13 17976533910307351047
20681677 76 18044381526532422139
21524375 3 18410298020771528706
22182937 141 18341343265684479363
22749437 52 18339070601061776320
23227448 37 18410573968520598111
238 59 17468160407217295173
3187 122 17676777556310973973
3524813 1 18411984701656782528
5048184 11 18410576167132286384

> <PUBCHEM_SHAPE_MULTIPOLES>
326.14
7.63
3.5
1.13
3.99
1.4
-0.13
-4.61
-0.32
-0.46
-0.03
-0.86
-0.38
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.509

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$