3035211
  -OEChem-04252410423D

 27 28  0     0  0  0  0  0  0999 V2000
    4.0792    0.4116    1.3159 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1403   -0.4211   -1.5708 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1173   -1.8102    0.7982 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.4445    0.0778 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3329   -1.0484   -0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3296   -0.0330   -0.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4389   -0.5364    0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0139   -0.9692   -0.8813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8467   -2.1285    0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3949    1.2702   -0.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6148    0.2011    0.5649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5646    2.0195   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6563    1.4912    0.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2963   -0.1877   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8113    2.1854    1.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3605   -1.9604   -1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0159   -0.3243   -1.7668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4238   -3.0948    0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7311   -2.4212    1.3190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5527    1.6979   -1.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4651   -0.2093    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    3.0253   -1.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6171   -0.2520    1.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5549    2.0908    0.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7425    2.4038    1.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3135    2.5368    0.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2206    2.7260    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3035211

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.37
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.58
15 0.23
18 0.15
19 0.27
2 -0.38
20 0.15
21 0.15
22 0.15
23 0.37
24 0.15
3 0.03
4 -0.73
5 -0.18
7 -0.15
8 0.48
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
5 3 5 6 7 9 rings
6 6 7 10 11 12 13 rings

> <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>
002E504B00000002

> <PUBCHEM_MMFF94_ENERGY>
22.9205

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.537

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18413670218859736340
10764073 3 9937108688576314141
11132069 177 18408324380366793117
11543360 7 16845277333417671853
11615756 256 18272939336212167384
122479 349 18341888597745063304
12824470 246 14997707596780384291
13897977 58 17895492378710454004
14178342 30 18114456877130732850
14420673 8 17753319877980496570
15806764 133 18129123219736016748
16945 1 17969806123949694999
17846911 113 18335137553564389021
18186145 218 17988927738873108034
20645477 56 18411984667439533630
20645477 70 17131843036560258958
20671657 53 12895058600939601026
21486144 27 18131633387454511268
21524375 3 18264203604412176927
23402539 116 18336541703413248103
23500284 214 18341891874662685544
23503958 25 18410020957047432264
23557571 272 18339943574724297871
23559900 14 18336276626400049886
27216 239 18269826674322105000
2748010 2 17681850505461686871
3082319 5 14117517649435763702
6049 1 18271820055055181678
633830 44 17703510995459408836
7097593 13 17604414212019944122
7364860 26 17904481801207060175
90316 7 17458054945949020212

> <PUBCHEM_SHAPE_MULTIPOLES>
306.43
8.42
2.14
1.24
5.8
0.4
-0.11
3.49
0.89
-0.57
0.3
1.24
0.09
1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
624.224

> <PUBCHEM_SHAPE_VOLUME>
181

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$