65066509
  -OEChem-04192422283D

 35 37  0     1  0  0  0  0  0999 V2000
    1.7067   -0.0430    1.7599 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9085    0.1761   -0.4021 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9028   -1.3374    0.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4338    0.4507   -0.2854 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.5899    0.7523   -0.6908 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6270   -0.2435   -0.7605 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8225    0.8824   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6779   -1.4407   -0.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4482   -0.9898   -0.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5180    1.1590    0.5965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8521   -0.5469    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9063    0.6693    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6314    2.6664    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1078   -0.2751    0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8549    0.2147   -0.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3418   -0.8494    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8749    0.1255   -1.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3341   -0.9256    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1057   -0.4451   -1.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9218    0.0075   -1.7872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    1.0051    0.9440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0243    1.8255   -0.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999   -1.6340   -1.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0902   -2.3716   -0.4083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749   -1.2221    1.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5541   -1.5005   -0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197    0.9915    1.6413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756    2.9209   -0.6980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1335    3.2030    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5997    3.0698    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7226   -0.0094    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -1.2267    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    0.4977   -2.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965   -1.3665    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -0.5128   -1.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  1  0  0  0  0
  2 31  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 12  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65066509

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.45
11 0.66
12 0.2
14 0.04
15 0.23
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
31 0.5
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.81
5 -0.57
6 0.06
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 11 anion
5 1 5 12 14 15 rings
5 4 6 7 8 9 rings
6 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03E0D60D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.36

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17022902345958352533
11128504 68 17385444336459320422
11287383 113 15647057074811496707
11543360 7 16298382474528477281
11578080 2 17825074139641953244
12236239 1 18040435469151398452
12251169 10 14333123092007823740
12507560 40 13110695912585312992
12553582 1 18340475733798431615
12633257 1 16343694461105805222
12670546 177 16298386872422306594
12714826 92 18336537253436628805
12730499 353 14273739520958163984
12788726 201 18410297969226211448
12969540 114 12468633975889812907
13288520 33 18412545392330805340
13760787 19 17385719201892871251
13862211 1 18343297081131300679
14115302 16 18187648037201255582
14251752 14 18041836216948062405
14251764 30 18262807379664871843
14252887 29 15698004016238177814
14341114 176 15195288642201236090
14386348 63 17489587857407494270
14528608 73 15646772305542375703
14576447 43 17894347770358735826
15188451 53 16844717768595104711
15527383 91 15339117944579809194
15537594 2 18412260636041973655
15885798 251 18060420226689054897
16752209 62 18337377250112891289
17804303 29 18201717379658864057
17834072 33 17095242527110699655
1813 80 18202288012908267024
18222031 100 18202278130415079981
19141452 34 17203603822255783599
19489759 90 14046025196016959343
19784866 140 18187082840800499641
19784866 240 17895471415481841378
19862831 5 17822009809229316632
200 152 17967813834270082448
20374829 77 18201717362199413663
204376 136 9079118860397090953
20871999 31 18335702710899223245
21267235 1 18410580582274153731
212916 134 8070026632283059732
221357 26 15864064364770801350
22224240 67 15626209231386605822
22950370 63 18334861644954951859
2297311 6 18201446852506402716
23227448 37 11098442354900070114
23402539 116 18409728417860596196
23402655 69 16153418424568052183
23503953 91 13110953215781364030
23536379 177 17095520677998780389
23557571 272 18059852827698310136
23559900 14 18272365425623298312
2767999 5 8574713485754312875
2916195 48 12612754635479762302
29717793 49 18113620045633799078
3004659 81 18186802474405516158
314173 85 17989208148460682561
328317 168 11746934300082390003
351380 180 14549020987809482059
351380 3 18408884040159312550
3545911 37 8142086480962390680
4047638 21 13190340167188652460
465052 167 18265060296396770595
5104073 3 17844810476639538555
5281201 14 15502367890532906054
5924683 9 15051435172584716013
8863177 126 18045510956923695907

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
12.19
1.54
1.28
3.58
0.82
-0.19
-5.09
1.12
0.91
-0.05
-1.19
-0.13
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
790.786

> <PUBCHEM_SHAPE_VOLUME>
211.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$