2998485
  -OEChem-04242406413D

 59 62  0     1  0  0  0  0  0999 V2000
    5.2229    1.8043    2.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1930   -0.4316   -0.0155 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1356   -2.5301   -0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8397    1.2406    0.3054 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0392    1.2045   -0.4445 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7588   -0.2071    0.5256 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5190   -0.5565   -0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0441    1.0403    0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0245   -0.7669   -0.4923 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8160    1.1862   -1.5413 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7200    0.2604    1.0359 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6958   -1.5398   -0.4170 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4931    0.4037   -1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2083    0.0475    0.7984 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060    1.9912   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9822    0.1934   -1.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2237   -1.3112   -0.1668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1081   -1.0197    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711    0.0554    0.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5862   -0.3426    0.3352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6083    0.5363    0.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831   -1.6441    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510   -1.5370    0.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6261    2.0113    0.5915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0952    0.3295    0.6754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4858   -2.5915    0.4129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7496    0.6471   -0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6819    1.5265   -1.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8565   -1.4702   -0.6088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7927    1.8658   -2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7163   -0.3951    1.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8939    0.9648    1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -2.2452    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5698   -2.1449   -1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6594    1.1137   -1.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3323   -0.1577   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626   -0.6187    1.6691 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1649    0.5854    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1961    2.7226   -0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    2.5794   -0.2948 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9305    0.7395   -1.7703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8679   -0.3769   -2.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0698    2.2766    2.0763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1407   -1.6794    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3167   -1.5789   -0.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359   -2.5701    0.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0626    1.2116    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7052   -0.3921    1.2307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9233    2.4652   -0.1144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    2.3197    1.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5951    2.4604    0.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -3.5743    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2364   -2.4236   -0.3650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9881   -2.6393    1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1362    1.3616   -1.2246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8439   -0.2630   -1.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1026    2.2721   -2.2233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8194    0.6278   -2.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6651    1.9474   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 43  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6 21  1  0  0  0  0
  6 23  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 26  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 28 57  1  0  0  0  0
 28 58  1  0  0  0  0
 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2998485

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.68
17 0.66
18 0.34
19 0.6
2 -0.43
20 -0.09
21 -0.33
22 -0.15
23 -0.33
24 0.18
25 0.26
26 0.18
27 0.28
28 0.28
3 -0.57
4 -0.57
43 0.4
46 0.15
5 -0.56
6 0.05
7 0.06
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 1 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
5 6 20 21 22 23 rings
6 7 8 10 11 13 15 rings
6 7 8 9 11 12 14 rings
6 7 9 10 12 13 16 rings
6 8 9 10 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
002DC0D500000001

> <PUBCHEM_MMFF94_ENERGY>
63.8109

> <PUBCHEM_FEATURE_SELFOVERLAP>
68.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17385449821649457033
10066227 112 18260547802013079333
10595046 47 18408611374260700818
10835480 77 18412260649432680169
11719270 70 18410573972536380106
12166972 35 18334022717878754188
12236239 1 17967255329323183726
125118 31 17822013082184709965
12516196 113 18131635599347006905
12596602 18 16805612511385440296
12730499 353 17774734142578444126
13533116 47 14707200020626564984
14117953 113 18334017159731813086
14528608 73 18341619243340239198
15183329 4 18261114058864861437
1577012 14 17821732770653311438
17349148 13 17676494964363107198
17844677 252 17988934383192848728
1818759 1 15195275466386330429
20511986 3 18335413578470668375
20554085 129 18040987437079082195
21150785 3 16558744620895000317
21315759 40 14620798184511689311
21424621 283 16878224169901797937
220451 1 14634873071429263618
221357 26 17632584829679331496
22149856 69 18198926840617709251
23081809 10 17240765128920149283
23559900 14 18271238426495043737
23569943 247 13181368091744228748
300161 21 18408040706673119779
3004659 81 18187370939313190732
34797466 226 17060626611133925056
3918712 181 18409729607825565008
4073 2 18041288750035667626
4325135 7 18334298651650853142
504579 68 18343023268028002431
5104073 3 18340774753801274658
5385378 56 13767920187780036385
54039377 194 17346305065277044311

> <PUBCHEM_SHAPE_MULTIPOLES>
541.9
22.97
2.16
1.32
27.2
0.52
-0.09
-7.77
-4.65
1.44
0.02
-1.33
-0.64
1.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1166.33

> <PUBCHEM_SHAPE_VOLUME>
295.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$