57268516
  -OEChem-05112413203D

 42 41  0     1  0  0  0  0  0999 V2000
    1.6642    0.5542    0.9039 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4477    1.5353   -1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2071    2.2670    0.6827 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2394    0.9477   -2.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8352   -0.2024    1.2212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0293   -0.3221   -2.2933 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3416   -1.7186   -1.8534 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5229   -0.4814    1.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -3.8552   -1.0909 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3131   -0.5411    2.6544 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0740    4.0105    1.0348 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -3.1792    0.5362 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0619   -0.9037    0.6439 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    2.6948    0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5058    2.8505   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1112   -2.1429    0.1442 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9775   -1.7344    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6671   -0.7084    0.2401 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5383    0.5475   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0583    1.8451    0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    1.6568   -1.6236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6254   -0.3786    1.1630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2614    0.5175   -1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.6897   -0.9724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8555   -0.5696    1.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0283    2.2517    0.9893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1262    3.7271   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4276    2.9942   -1.6259 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5350   -1.3027   -0.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7699   -2.4713    1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837   -1.6737    2.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3272   -1.6080   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3570    0.6216   -1.3524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778    1.4583   -0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    3.9134    2.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2569    4.6076    0.9129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4585   -3.3926   -0.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4491   -2.8237    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6452   -1.0087   -0.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1482   -1.7776    1.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9064   -2.0709   -2.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9989   -0.3915    2.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 22  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 20  2  0  0  0  0
  4 21  2  0  0  0  0
  5 22  2  0  0  0  0
  6 23  2  0  0  0  0
  7 24  1  0  0  0  0
  7 41  1  0  0  0  0
  8 25  1  0  0  0  0
  8 42  1  0  0  0  0
  9 24  2  0  0  0  0
 10 25  2  0  0  0  0
 11 14  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 18  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 14 20  1  0  0  0  0
 14 26  1  0  0  0  0
 15 21  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 24  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 25  1  0  0  0  0
 18 32  1  0  0  0  0
 19 23  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57268516

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.3
10 -0.57
11 -0.99
12 -0.99
13 -0.99
14 0.33
15 0.06
16 0.33
17 0.06
18 0.33
19 0.06
2 -0.3
20 0.66
21 0.66
22 0.66
23 0.66
24 0.66
25 0.66
3 -0.57
35 0.36
36 0.36
37 0.36
38 0.36
39 0.36
4 -0.57
40 0.36
41 0.5
42 0.5
5 -0.57
6 -0.57
7 -0.65
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 10 acceptor
1 11 cation
1 11 donor
1 12 cation
1 12 donor
1 13 cation
1 13 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 9 24 anion
3 8 10 25 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0369D92400000001

> <PUBCHEM_MMFF94_ENERGY>
25.8231

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.344

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17979632664861200505
10708813 3 17977936118524731687
12156800 1 16326034951380290313
12467345 10 15410900635141670150
12596599 1 17774706649991278518
13402501 40 17968083236051487353
15003188 3 18041286491478410123
15635459 17 18261106361866430299
15664445 248 14059566931764912287
20397935 3 16732710453794219011
20600515 1 17603589586340277051
23557571 272 17896038741447807090
238 59 18049686828511810421
35225 105 17118054352729502401
445580 42 16968857767413773146
5282274 181 18118686758038290979
539174 4 17274521149436329542
6287921 2 18271533086520504671
84936 31 18340774844237874819

> <PUBCHEM_SHAPE_MULTIPOLES>
440.85
6.28
4.2
2.2
5.51
0.46
0.44
-2.31
-2.22
-3.97
0.37
0.66
-0.15
1.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
885.056

> <PUBCHEM_SHAPE_VOLUME>
254.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$