22831570
  -OEChem-04242403293D

 33 34  0     0  0  0  0  0  0999 V2000
    4.1086    3.4191   -0.2880 I   0  0  0  0  0  0  0  0  0  0  0  0
    5.5950   -1.7799    0.4127 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0961    0.9194    0.3490 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925    2.3024   -1.0635 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294   -2.5442   -0.9948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3896    1.0455    0.5327 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1746    0.8317    2.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.5106   -0.4519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7358   -0.7849   -0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9310   -1.0277   -0.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4573   -1.4299   -0.4545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3146   -1.3941   -0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1815   -0.7398   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    0.8626   -0.4877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0100    0.4642   -0.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -1.4156    0.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5932   -0.9045    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8358    0.4687    0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7999    1.3523   -0.2204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    1.0825   -0.5140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1885    0.4517    0.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9143   -0.7974    0.8439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1767    0.1285    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8941   -1.7238   -1.5690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1260   -2.4653   -0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7152    1.5497   -0.7374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2714    0.9550   -1.3876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4855   -2.3881    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6467   -1.2996    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2418   -2.6859    0.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0932    1.8899    0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7211    2.5840   -1.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9191    0.4640    1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 17  1  0  0  0  0
  2 30  1  0  0  0  0
  3 18  1  0  0  0  0
  3 31  1  0  0  0  0
  4 20  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  2  0  0  0  0
  6 21  1  0  0  0  0
  6 33  1  0  0  0  0
  7 23  3  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 13  2  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 25  1  0  0  0  0
 13 23  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  2  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22831570

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.18
11 0.47
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.53
20 0.08
21 0.08
22 -0.15
23 0.49
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.53
5 -0.57
6 -0.53
7 -0.56
8 0.03
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 hydrophobe
1 2 donor
1 3 donor
1 4 donor
1 5 acceptor
1 6 donor
1 7 acceptor
6 8 12 14 17 18 19 rings
6 9 15 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
264

> <PUBCHEM_CONFORMER_ID>
015C61D200000001

> <PUBCHEM_MMFF94_ENERGY>
67.5104

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18195525015654097718
10906281 52 17274840063505867747
11405975 8 18333446564742008882
11595378 159 16950546779789745444
12236239 1 18342457058489970802
12516196 113 8070022255716607951
12616971 3 18343579663929882070
12788726 201 17346331379043760400
13167372 99 18342461396016582377
13583140 156 18187939407735196026
13675066 3 18113620109625785270
13785724 45 17979356361748404598
14251764 38 18409454669504242244
14341114 176 18186806867650514820
15348495 7 18114468954008602387
15788980 27 18341892999933710310
17349148 13 17561087994839438400
17844677 252 18335145297058042813
17959699 21 18410856607264543392
18222031 100 13479136834504451119
20281389 69 18334857199336882725
20511986 3 18130211757822448312
20645477 56 18409730685698066303
20715895 44 18342456984990249629
20832881 197 18041275453592047802
21033648 29 18340756104905393465
21033650 10 15194470592638934530
21065198 57 18334295404998851766
21315764 268 18333165076975628037
22956985 138 13336112245756854632
23227448 37 18269557306826430013
23402539 116 17917705795015355287
23536379 177 18260267430072875922
23559900 14 17846506928708032262
23569914 2 17539357307079911453
2838139 119 18335975377583728069
3004659 81 18272937115977422822
3545911 37 18342742935871236134
4073 2 17822297941658940506
4214541 1 18407759239858848463
5104073 3 18261111919311375730
542803 24 17821731658631217710
7226269 152 17917709084886451146

> <PUBCHEM_SHAPE_MULTIPOLES>
450.94
14.52
2.64
1.05
2.36
1.64
-0.26
4.69
-1.36
-2.24
0.51
0.48
0.1
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.207

> <PUBCHEM_SHAPE_VOLUME>
254.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$