3549397
  -OEChem-09042100013D

 35 34  0     1  0  0  0  0  0999 V2000
    2.7378    1.4929   -1.3346 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9472    1.3055    1.6135 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0300    1.0587    0.4693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879   -1.4352    1.0091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3695   -0.1992    0.7418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4736    0.7809   -0.1509 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6296    0.2121   -1.8945 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7717   -0.8724    1.1494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0165   -1.9942    0.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6657    0.5688    0.6283 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8741   -1.9953   -0.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -1.8789   -0.6165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8459    1.3111   -0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7431    1.1346    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9301    1.0399   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.0044   -0.9020 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2550   -0.5249    0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5899   -0.9150    1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8579   -1.1143    1.7091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -2.9477    0.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5761    1.2268    1.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5471    0.7386   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1005   -1.9405   -0.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9663   -1.2079   -1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8924   -2.9410   -1.4639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -1.1022   -1.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739   -1.7011    0.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5679   -2.8211   -1.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    2.0664   -0.2203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    1.7249   -1.5352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.7652   -1.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0564   -0.6811   -2.1388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2193    0.5743   -2.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5727    1.8077   -1.7423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9333   -1.7764    1.8137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 34  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 16  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3549397

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 0.36
13 0.06
14 0.57
15 0.66
16 0.33
17 0.66
2 -0.57
22 0.37
3 -0.57
32 0.36
33 0.36
34 0.5
35 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
3 1 3 15 anion
3 4 5 17 anion
3 9 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
2

> <PUBCHEM_CONFORMER_ID>
003628D500000002

> <PUBCHEM_MMFF94_ENERGY>
27.3273

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.942

> <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 18341333370158671026
12932764 1 17489298685754638433
13296908 3 18114179709704909233
14350558 41 18409732845924197568
15219456 202 18334011675037378879
15375358 24 18260256452373681509
15375462 189 17917709127988935705
15775835 57 17775001314559399167
16945 1 18341602776156109977
18186145 218 17822851974959294977
18522851 12 17775003513846386007
19766037 51 18339940211627715879
20201158 50 18409161113042334899
20281475 54 18273206517695374623
20645477 70 18269259206247750311
20671657 53 18190182287049681794
21730867 7 18408324393172495638
21731516 1 17489861627044083617
23402539 116 15647317663468092780
23557571 272 17385723599617726581
23559900 14 18114171987454282386
58051976 378 18259980508961634676
81539 233 18187080689602145942

> <PUBCHEM_SHAPE_MULTIPOLES>
310.54
7.05
2.06
1.34
2.74
0.63
-0.16
0.49
-0.68
-1.65
-0.15
0.66
-0.08
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
603.97

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$