121569090
  -OEChem-06192423263D

 36 36  0     0  0  0  0  0  0999 V2000
   -1.9467   -1.9464    0.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4947    1.8903   -1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    0.0670    0.3163 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4899   -0.4876    0.5564 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3272    0.5130    1.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0772   -0.9553   -0.7782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9376    1.6632    0.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -1.7426   -0.7015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4305    1.5081    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -1.0177   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8245    0.4020   -0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587   -0.7272    0.2800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2371    0.0218    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2641    1.5143   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3667   -0.7029   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524   -1.3725    1.1917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1036   -0.0134    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6769    0.9517    2.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1776   -0.1147   -1.4739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3441   -1.6173   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    1.8570   -0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8336    2.5755    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2289   -2.6442   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6023   -2.1019   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9795    1.3750    1.2005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7823    2.4600   -0.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4912   -1.6193   -0.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6637   -1.0382    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8973    0.5305   -0.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    0.5452   -1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901    1.0591    0.1120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511    2.0006    0.7605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2827    1.8906   -0.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3277   -0.2256   -0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -1.7806    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5196    2.8609   -1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121569090

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.57
12 0.62
13 -0.12
14 0.42
15 -0.3
2 -0.68
3 -0.73
31 0.37
34 0.15
35 0.15
36 0.4
4 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 2 acceptor
1 2 donor
1 3 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
073EFF4200000001

> <PUBCHEM_MMFF94_ENERGY>
28.0875

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17968085383741266637
10608611 8 18411135848488897505
10646746 165 18186800249317070708
10922523 26 18410013247280397124
11471102 20 18201722877201061706
11615757 297 17632585967159810499
11715629 250 18409160043331714452
12654215 9 18272652351097890032
14251717 144 18059860566881009742
14415576 193 18410860992484045012
15219456 202 18413106160435597985
17834074 16 18341334469554358083
18186145 218 18340775827442526682
20201158 50 18272939297283005346
20361792 2 15482669078489564345
20606313 2 18343867719033639250
20645477 56 18334858337698349545
20645477 70 17847069887029465166
20671657 53 17987531316272269294
21501502 16 18200884971598918088
21639500 275 17774994721948097656
23402539 116 18262227932741780583
23402655 69 18130788940812386621
23526113 38 18340218375084784954
23557571 272 18188209926693478235
23559900 14 18198059175756674798
4028521 119 18186511099602982949
474 4 16371584733385987188
5281201 14 18411986831913095108
58051976 100 18130507547445492175
93112 12 18412828001205288386
9709674 26 18413116047567007735

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
7.91
1.96
0.99
2.68
0.18
0.01
0.59
1.18
-0.3
0.2
-0.13
0.18
0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
567.124

> <PUBCHEM_SHAPE_VOLUME>
174

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
