56926077
  -OEChem-05052420463D

 40 41  0     0  0  0  0  0  0999 V2000
   -1.5989    2.3200    0.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011   -2.8859    0.0097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    0.5378    0.0204 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2054   -0.3891   -0.0231 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1688   -0.3780   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101    0.4960    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4365    0.4795    0.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.3244   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7291   -0.3425   -0.0501 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0261    0.4652    0.0377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8124    0.0822    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888    0.6866   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784    1.1256    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -0.6705    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1495   -1.2134    0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -1.6874    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3099    1.6445   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9530   -1.0728   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    1.2413   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9667   -0.1147   -0.0147 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1649   -1.0626    0.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1653   -0.9930   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.1805   -0.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9252    1.1251    0.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4427    1.0781    0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4226    1.1867   -0.8208 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6101   -0.9437   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6156   -0.9923    0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7161   -1.0788    0.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.9169   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6021    1.5438    0.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0639    1.1913   -0.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0448    1.0289    0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4033   -2.0019    0.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0869    2.7081   -0.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270   -2.1244   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0437    0.1905   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2128   -0.9010   -0.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4368    1.9857   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0073   -0.4260   -0.0195 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 16  2  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56926077

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
10 0.27
11 0.11
12 0.09
13 0.47
14 0.09
15 -0.14
16 0.47
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
3 -0.87
31 0.4
34 0.15
35 0.15
36 0.15
37 0.36
38 0.36
39 0.15
4 -0.99
40 0.15
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
4 5 6 7 9 hydrophobe
6 11 12 13 14 15 16 rings
6 12 14 17 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03649F7D00000001

> <PUBCHEM_MMFF94_ENERGY>
35.6387

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.691

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18113336402247152042
10411042 1 18050286170652415663
10730089 173 18409166606094360384
10968037 39 18335138695867349687
11315181 36 18261395567510038440
11524674 6 17131830980207420094
11719270 70 18060137614596141446
12091667 2 18411419518299320003
12236239 1 17822010921351520188
13288520 33 18412544327616772301
13885169 127 18341613690395866368
14251764 18 18187361022381449458
14251764 46 18410573980861758605
14933364 13 18413107273781816952
15042514 8 18265336299806958635
15183329 4 18409167697854856418
15419008 47 17703783709653000184
17093844 174 18409445907949436370
21267235 1 18336269037287451643
21315763 28 18410011070064209428
21360443 120 17675925379118490994
220451 1 17749383772502492226
22224240 67 14549015482188675980
2297311 6 18343024389088377560
23035841 295 18335420171287113626
23402539 116 18342734126998644909
23559900 14 18342733052909038064
3004659 81 18334856134907881328
335352 9 18410569596681474509
3545911 37 18411981351993741480
4073 2 18113903818892942426
4214541 1 18410856576846201408
4325135 7 18261111872900113342
559249 180 18407759248306436127
58260988 114 16081951355038867123
59755656 215 18341898459465047206
59755656 520 16805322218946489682
67123 10 18410012140587186988
67856867 119 18261678198545459444
8209 1 18410293606304069508

> <PUBCHEM_SHAPE_MULTIPOLES>
389.89
20.97
1.82
0.6
53.82
0.45
0
-0.91
0.12
-2.96
0
-0.02
0
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
811.299

> <PUBCHEM_SHAPE_VOLUME>
221.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$