65067869
  -OEChem-05092414353D

 37 38  0     1  0  0  0  0  0999 V2000
    0.7455    1.4136   -1.5438 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1362   -2.3714   -0.9943 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7212   -2.4531    1.1072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164    0.8122   -0.4047 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.4945    0.8289    0.9557 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5571    1.8572   -0.0440 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7252   -0.1008    0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2169   -1.4567    0.2052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1324    1.3409   -0.0777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9215    2.4323    1.3265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7847    1.4099   -0.8250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264   -2.1150   -0.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1021    0.6986   -0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    0.4557    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830   -2.3378   -0.1011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3626    0.3758   -1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7508   -0.1312    1.4201 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3076   -0.2039   -0.4330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0079   -0.4550    0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6165    2.6801   -0.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4657    0.2846    1.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -0.2765    1.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1904   -1.3642   -0.2891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3793   -2.1120    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7568    1.7489    2.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9475    2.8084    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2760    3.2973    1.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4537    0.6465   -1.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3239    1.9220   -0.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6246    2.1261   -1.6396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0947   -1.5024   -1.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -3.0921   -1.0652 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6036    0.5688   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -0.3322    2.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2895   -0.4616   -0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7555   -0.9068    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -2.5014   -0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  1  0  0  0  0
  2 37  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65067869

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
20
45
21
119
167
9
192
116
156
94
70
188
177
183
196
51
2
30
204
48
139
40
154
72
200
106
157
198
78
93
187
73
120
27
172
77
121
191
127
16
163
201
95
105
68
129
91
109
136
69
64
108
97
37
33
166
169
75
54
206
102
135
11
84
100
128
13
83
168
31
190
194
8
53
17
60
111
178
4
134
181
107
179
144
195
158
29
125
133
50
98
131
85
5
146
182
18
15
142
62
57
74
174
32
61
52
118
89
47
160
176
80
130
49
46
159
104
143
170
141
56
175
43
164
79
155
35
193
12
148
113
86
150
203
110
44
90
66
115
205
140
189
202
87
25
6
59
55
103
39
24
165
173
10
184
36
117
162
71
137
34
14
124
149
42
185
112
41
23
126
145
26
132
199
76
92
81
22
153
96
123
67
88
65
82
99
151
7
197
152
114
171
63
147
186
3
101
58
122
38
28
161
138
180

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
11 0.27
12 0.06
13 0.04
14 0.23
15 0.66
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.65
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.15
37 0.5
4 -0.81
5 -0.57
6 0.45
7 0.27
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 15 anion
5 1 5 9 13 14 rings
6 13 14 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03E0DB5D00000001

> <PUBCHEM_MMFF94_ENERGY>
34.3695

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489585658468822844
104564 63 18411142449964589682
10759866 29 18114470028230499998
11471102 22 16128661855512743152
12553582 1 18266181806145137347
12592029 89 17968661493484746305
12670545 47 17417807383323421532
13140716 1 18341051929921741025
13538477 17 18334010614396773588
14081887 123 18126836317033646664
14115302 16 18409446994645221093
14178342 30 18197509428047236513
14251745 187 18201162065951729342
14251751 93 18260266330545417231
16752209 62 18335971052060952527
16945 1 18201440259362415949
19049666 15 17559969726984050788
20645476 183 17822013124838619635
20691752 17 17753347378111896071
20905425 154 18270966726220482727
21634736 98 18043819894906893020
23184049 29 18053376888334724355
232386 152 18338799030237491292
23419403 2 16682531105260870404
23557571 272 18269834388600554184
23559900 14 18272932722373682488
23598291 2 17894921749408618804
257057 1 17622992904554559079
34934 24 17749107790425280948
465052 167 17897466088731114595
59755656 215 18343022164764875527
6992083 37 18187371990979239996
81228 2 18338797930699483504
90525 40 18260835873262997365

> <PUBCHEM_SHAPE_MULTIPOLES>
373.16
6.73
2.7
1.39
3.43
1.16
-0.01
0.06
0.11
-2.55
0.01
0.51
-0.26
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
767.083

> <PUBCHEM_SHAPE_VOLUME>
217.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$