123800
  -OEChem-04192403143D

 30 29  0     1  0  0  0  0  0999 V2000
   -4.1771   -1.0561   -1.5051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3993   -1.4256    0.7198 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0056   -0.8325    0.5233 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1220    0.7193   -0.8815 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5985    0.2141   -0.1493 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8372    1.0731    1.4252 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1975    0.2956    0.1403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3263    1.0851   -0.5365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1991    0.6730   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7320    0.7783   -0.0045 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2750   -0.1633    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1397   -0.6664   -0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -0.5585    0.5207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738   -0.1363   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2239    0.4596    1.2236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -0.7771   -0.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    0.8845   -1.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1287    2.1584   -0.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3748    1.7399   -0.1735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2506    0.5212   -1.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4628    1.4026   -0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0927   -1.2255    0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2099   -0.0120    1.4172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    1.2086    0.0208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2649    0.4259    1.9652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7976    0.9290    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -1.6273    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6251   -0.3748    1.6003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4355   -1.9978   -1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8693   -0.5578    0.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123800

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.33
11 0.27
12 0.66
13 0.33
14 0.66
2 -0.57
24 0.36
25 0.36
26 0.36
29 0.5
3 -0.65
30 0.5
4 -0.57
5 -0.9
6 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 2 12 anion
3 3 4 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0001E39800000001

> <PUBCHEM_MMFF94_ENERGY>
6.6369

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17822292357863702133
10912923 1 18410857646720365280
11287383 113 17489582390241063584
11315181 36 18201997737981124457
11401426 45 11818994084442940516
12091667 2 17967814916717924560
13167823 11 18334009463293018146
13288520 33 18408603669558486949
13675066 3 15626220221543135000
14123238 8 18410012139410826372
1420 363 18334860523768144402
14251718 22 17821729468118645322
15501527 16 10375875186262537831
17834072 33 18409449211027343020
17844677 252 17418094330025287760
200 152 17967530177423624717
20281389 69 10952053350807852530
20645477 70 17458903735357157194
20828058 21 17917992771929457516
20828058 44 18202845439596607369
23402539 116 18113615664250237844
42788 4 17967251983833557148
49783359 22 18201433671014446350
57483677 66 18335980874999383154
7062679 117 18187088385751231530
7495541 125 18343298197922972512
90127 26 16128651942416663360

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
13.88
1.15
0.99
13.12
0.11
0.02
2.98
0.07
-0.98
0
-0.98
0.01
-0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
480.001

> <PUBCHEM_SHAPE_VOLUME>
156.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$