439516
  -OEChem-04262409453D

 36 36  0     1  0  0  0  0  0999 V2000
   -1.8576   -2.1098    1.0990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8980    2.0882   -1.1642 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.9688    2.1791    0.0586 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3612    2.0403    1.0380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8716    1.0726    1.4338 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5143   -1.5746   -0.7164 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6225   -1.9725   -0.0752 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0406   -0.6388   -0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6582    0.6292    0.6764 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8827   -1.2302   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7173   -1.6816   -0.0440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197    1.7458   -0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7537   -1.1476   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0157    0.5011   -0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6473    0.1827   -0.5321 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0033   -1.6444    0.2799 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7743    1.0041   -0.5663 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1303   -0.8231    0.2459 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2204    1.3794   -0.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4127   -1.3957    0.6045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8663   -0.4245   -0.7891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9169    0.3945    1.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5400   -0.5112   -1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381   -2.1139   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092    0.3388    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6456    1.3162    0.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685    1.9031    2.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.2990   -1.6881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7126   -2.9535    0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6973    0.6167   -0.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1072   -2.6744    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6718    2.0353   -0.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0917   -1.2259    0.5532 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1306    0.8021   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1426    2.1344   -1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5048    2.4374    1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  2  0  0  0  0
  4 19  1  0  0  0  0
  4 36  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  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 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
439516

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
178
131
114
176
17
143
195
42
174
58
170
79
213
92
98
37
53
184
94
60
157
43
163
203
122
162
192
47
14
136
36
78
21
208
7
130
188
51
118
190
123
89
26
201
106
152
71
159
63
156
10
99
48
124
189
41
175
196
113
19
90
52
135
54
171
50
214
45
75
164
199
66
206
187
128
198
12
153
93
77
68
182
205
146
207
139
83
39
9
169
100
2
138
32
145
102
150
194
82
216
97
147
126
13
57
204
72
127
110
137
112
202
24
165
86
155
22
144
158
166
31
74
55
87
109
27
132
40
11
67
16
129
154
210
115
20
179
73
4
8
49
25
56
104
148
193
70
5
151
64
200
172
62
185
46
141
95
191
15
116
44
33
96
108
84
173
125
3
168
177
91
80
142
180
161
111
134
117
81
101
61
211
88
121
29
167
215
18
212
35
85
149
59
23
119
197
140
38
103
181
28
6
120
30
160
186
105
69
34
183
65
133
107
209
76

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.57
10 0.06
11 0.57
12 0.91
13 0.1
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.42
2 -0.9
25 0.45
26 0.45
27 0.45
28 0.37
29 0.4
3 -0.9
30 0.15
31 0.15
32 0.15
33 0.15
36 0.4
4 -0.68
5 -0.85
6 -0.41
7 -0.52
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
3 2 3 12 anion
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
0006B4DC00000001

> <PUBCHEM_MMFF94_ENERGY>
48.9365

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.453

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412543180565274253
10646746 165 18413110580537083988
11595378 159 17749655334209724784
12596602 18 17095519651517700600
12670546 56 18335695048819920402
12892183 10 17821733805951705787
14123255 352 18410570665263128885
14251764 75 17983303629819153977
14466204 15 18337943602192335152
14765038 42 18058469701498782768
14790565 3 18043819908304043964
15188451 53 15864362410433037979
15196674 1 18410292484441866639
15209294 21 18409164446031726774
17834072 32 18337671893512202533
20739085 24 17894910686221619606
21623110 236 18412547639137180561
21652331 79 18409169896297719981
21713013 43 11815895634858637019
21864079 5 18335698291472619791
23559900 14 18127971910797967318
2838139 119 18046333146871206101
5104073 3 18408321103502335018
636775 72 17623002809646897792
9981440 41 18333728035350237587

> <PUBCHEM_SHAPE_MULTIPOLES>
352.59
11.59
2.59
0.97
4.35
0.27
0.1
6.47
1.86
-0.64
0.08
-0.64
0.15
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
716.908

> <PUBCHEM_SHAPE_VOLUME>
203.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$