55206520
  -OEChem-05092413313D

 36 37  0     0  0  0  0  0  0999 V2000
   -0.0677   -1.8243    1.5004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0613   -1.8454   -0.5280 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7879    0.1545    1.4780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9687    2.3251    0.1849 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -1.7287    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3474   -2.0043   -0.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2968   -0.8702   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8010   -0.2958    0.2032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1580    0.4782   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0709   -1.8837    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2685   -0.9348    0.6433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2126    0.2557   -1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    1.7994   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1572   -0.0628   -2.2771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1560    0.1261    0.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    1.3166   -0.9953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0717    1.2519    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5242    2.2990    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508    1.4435    1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0852   -2.2606   -0.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4263   -2.2502    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8246   -2.9506   -0.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -2.1150   -1.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -1.9039   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3434   -1.8055    1.2894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4579    0.3188   -1.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8135    2.4518   -1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5728    0.6625   -2.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1389   -0.2844   -2.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7769   -0.9613   -2.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    0.0640    1.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0238    2.1888   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8064    3.3256    0.8426 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1332    1.7845    2.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6739    2.2786    0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9084    3.1412   -0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  5  1  0  0  0  0
  2 10  1  0  0  0  0
  2 24  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 18  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55206520

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 0.14
15 -0.15
16 -0.15
17 0.1
18 -0.15
19 0.16
2 -0.73
24 0.37
25 0.15
26 0.15
27 0.15
3 -0.62
31 0.15
32 0.15
33 0.15
34 0.15
35 0.4
36 0.4
4 -0.9
5 0.44
6 0.2
7 -0.14
8 0.17
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
6 3 8 9 13 18 19 rings
6 7 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
034A627800000003

> <PUBCHEM_MMFF94_ENERGY>
53.778

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.521

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18343584066165949633
10968037 57 10809610485921946617
11221954 11 18125434473999307512
11615756 256 18409167718443436689
11715629 250 18340766047802182214
11720765 8 17844543119515566620
12173636 292 18342733057346657599
12363563 72 9151179765559041246
12633257 1 15719391758622666057
12788726 201 16954802078673134098
13134695 92 18126555718388701622
13224815 77 18113896069996142295
13583140 156 14201395040495807031
13965767 371 18114166545762256252
14251740 57 12180142938152301737
14341114 328 16660652894131931373
14429115 67 11819282165580661953
14848160 33 8862937269120474529
14848178 96 18412261697220415273
15295992 7 18260271828188264418
15342168 16 18411699859969115101
15422964 175 11026059301405006018
17868525 174 17827912923575822011
1798214 55 18412261752701308860
18186145 218 18060144244848850066
19752476 56 17918272039309068864
20291156 8 9223232974546110259
21365058 27 14490487383067729794
21864079 5 18411697711899917517
22182937 141 18339365274552121979
22646028 28 8862949376506583869
22749437 52 18409719664680336565
23503958 25 18337402628879276217
23559900 14 17605277277039945315
238 59 16845300496445207460
26353 1 14189577472082197651
2637199 183 17532110387517537910
27216 239 18335419110430393099
3009799 131 18060151916783833678
3797600 57 16372440166195797006
38570 142 16227483826535112532
463206 1 8933840380661494865
474 4 18334010575520521739
49207404 50 18113627789206645723
5161694 15 17846227665132732382
5281201 14 17775295983754790654
633830 44 18273214183837705253
7399639 24 16982361376710190674
7808743 9 18119255205924579724
8988823 20 14346081983524376455
960060 61 12247674989421378297

> <PUBCHEM_SHAPE_MULTIPOLES>
370.2
9.49
2.57
1.55
4.8
0.16
0.21
6.54
-0.25
0.06
-0.3
-1.32
0.12
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
782.768

> <PUBCHEM_SHAPE_VOLUME>
207.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$