65276835
  -OEChem-04252405473D

 32 34  0     1  0  0  0  0  0999 V2000
    2.4577    1.7809   -1.4638 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1133   -2.5188   -0.8202 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6276    0.3808    0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4902    0.5622   -0.9645 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    2.1109   -0.1888 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5524   -1.2309    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9878   -2.4070   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8098   -2.5311    0.8538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8741   -0.0439    0.0503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9337    1.8249    0.7960 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2753    1.3948   -0.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    0.6723    0.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    3.1120    1.0549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3179   -0.1893    1.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0259    0.4559   -0.9884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1068   -1.2675    0.9207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8147   -0.6223   -1.3894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3552   -1.4839   -0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -0.9575    1.5984 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9045   -2.9096    0.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7912   -2.4099   -1.1328 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -2.6109    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9354   -3.1173    1.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4376    1.5696    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0804    2.8565   -0.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472    3.4506    0.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    2.9536    1.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0693    3.9210    1.3834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1336   -0.0312    2.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6368    1.1184   -1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5282   -1.9384    1.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0121   -0.7890   -2.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 18  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65276835

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 0.18
10 0.51
11 0.46
12 -0.14
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.19
19 0.1
2 -0.19
20 0.1
21 0.1
22 0.1
23 0.1
25 0.4
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
4 -0.51
5 -0.85
6 -0.01
7 -0.2
8 -0.2
9 0.43

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 donor
3 3 4 9 cation
3 3 5 11 cation
5 1 3 4 9 11 rings
6 12 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
03E40BA300000001

> <PUBCHEM_MMFF94_ENERGY>
33.689

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.604

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18268714917932751158
10764073 3 17319889070095687249
11137873 295 18113898243276000131
11578080 2 18271226288142726201
12403259 327 13109594279433532231
12553582 1 18341339988603021427
12633257 1 15482376647125537030
12788726 201 18271824388535187753
12824470 246 18200595920785122339
13583140 156 16700304466569934930
13911987 19 17610357304091287404
14251764 38 10667243586134038590
14787075 74 18057609974401982512
15099037 8 18409169870406856800
15342816 4 18129386075639050917
15375462 189 18268723859954194417
19141452 34 17978227154436169032
20291156 8 18411699885169277942
20361792 2 18059014028927370381
20442098 301 18270123401028324858
20645477 70 17968093187263995051
21634736 98 18261399914639525154
21731516 1 18272374195445285345
22646028 28 18410009914486151530
23500284 5 18412827979909923553
235170 7 16951124113609564919
23559900 14 18341033152235311968
23598288 3 18201443532138318221
23598291 2 18189632544215654372
23728640 28 18054227627025108929
27216 239 10447633730248884983
463206 1 18194393614063466843
5262128 65 18187650176184711434
59682541 52 18050540102019474647
603831 33 18339372949706490524
6433294 58 17833544978901178983
85463 6 17917416623251443838

> <PUBCHEM_SHAPE_MULTIPOLES>
352.06
7.68
3.23
1.35
2.54
0.11
-0.17
-5.91
-0.72
-0.04
0.32
-0.52
0.18
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
733.798

> <PUBCHEM_SHAPE_VOLUME>
204.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$