6402908
  -OEChem-05241304433D

 43 46  0     0  0  0  0  0  0999 V2000
    0.6123   -3.9272   -0.2816 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -1.9579   -1.2921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5968   -0.2728   -1.7464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0413   -2.0399   -1.1814 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -0.9053    0.7849 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7150   -1.3216    1.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8560   -2.2898    1.2329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1946    0.3718    0.3162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3905    0.6146   -1.0485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2585   -0.6898    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9085   -1.0649   -0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8986    1.1545    1.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2596    1.6057   -1.5186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927    0.4446    0.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    1.4670    1.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0653    2.0351   -0.7599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7704    2.1486    0.7943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9462    2.3693   -0.5703 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7111   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5118    2.7909    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4552    3.0750   -0.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -2.6015   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1653    1.1925    2.2782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0745   -3.2714    0.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4889   -1.9779   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0740    2.3393   -1.8154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5353   -0.3264   -2.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7711    0.9940    2.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3982    1.7791   -2.5806 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2450   -0.0798   -1.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3157    2.7553    1.5124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6283    3.1471   -0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463    3.6132    1.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9939   -1.0642    1.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7044    4.1109   -0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6194    0.6454    3.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    2.1178    2.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3300    0.6151    1.8722 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8983   -3.9856    0.4754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -3.1461    1.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048    2.3071   -2.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5157    3.3314   -1.6735 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8959    1.6158   -1.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 25  2  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 22  2  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
 10 11  2  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6402908

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
136
30
123
7
178
162
138
116
182
66
70
29
57
181
35
60
21
97
5
120
16
89
62
61
83
47
113
1
20
143
169
78
130
22
134
99
63
52
8
14
175
23
25
58
126
72
34
188
15
155
109
98
96
45
170
161
105
86
17
6
166
79
148
42
124
147
133
48
163
88
31
91
55
27
71
144
177
10
12
87
192
56
65
108
165
102
44
13
111
191
64
37
114
117
24
112
95
159
180
104
3
38
190
53
100
90
115
164
122
76
33
93
129
110
9
135
67
74
156
176
106
50
187
92
185
154
81
75
51
94
26
4
146
69
32
119
160
19
77
39
84
184
54
85
43
82
36
40
179
73
101
128
68
18
41
46
103
168
118
151
127
59
171
137
125
158
152
153
107
139
157
28
149
11
172
49
142
189
141
174
173
167
186
131
183
150
140
132
80
145
121

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.33
10 0.26
11 0.11
12 -0.15
13 -0.15
14 0.12
15 -0.14
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.72
23 0.14
24 0.29
25 0.57
26 0.14
27 0.27
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
4 -0.57
5 -0.55
6 -0.26
7 -0.31
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 cation
1 3 donor
1 5 donor
3 4 7 22 cation
5 3 8 9 10 11 rings
6 14 15 16 19 20 21 rings
6 4 6 7 10 11 22 rings
6 8 9 12 13 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
8

> <PUBCHEM_CONFORMER_ID>
0061B35C00000002

> <PUBCHEM_MMFF94_ENERGY>
68.4333

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.895

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18122649372185574234
10615611 76 17700986431659521729
10937287 8 18338231673684547494
11059048 146 18339646745028624212
12156800 1 14453976135897389802
12633257 1 18115569505408691416
12788726 201 17906432665605316855
13583140 156 18263929826671280731
13944108 23 17976264538776042348
14251751 93 18052824938224980478
14468879 13 18260546774925110547
14713325 29 17827090802864473962
14848178 96 18410006611619468805
15163728 17 17823997795341116964
151778 21 18408322163879072060
15210252 30 18049167666182715598
15322687 12 18411981343055855232
16992727 255 18117296920540741812
17921350 177 17532908559765673524
18785283 64 18263364698604710739
21315764 21 18193544576470087625
21475661 188 17971747779679645285
21860390 5 18056475054372501366
22122407 14 17909001915632654585
22393880 68 17917145130142966204
22907989 373 17762049243677935278
238 59 18201995555763256634
340366 18 17773588326206838423
469060 322 11892172201078562553
474 4 18339916022587935619
5048184 11 18411415158807547701
5252454 2 18409448115362406700
5283173 99 17908994554211721688
54672768 99 18408038490216754940
57724786 102 18264779770122698173
6034566 193 18188216523367937821
7808743 9 18116439326470109668

> <PUBCHEM_SHAPE_MULTIPOLES>
508.14
9.89
4.6
1.7
3.62
2.71
0.09
-10.63
-2.91
-2.98
-0.16
0.01
-0.58
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
1107.482

> <PUBCHEM_SHAPE_VOLUME>
278.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$