4739
  -OEChem-05122408293D

 35 37  0     1  0  0  0  0  0999 V2000
    2.3449   -0.2440   -0.8491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245    1.9930    1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8795   -1.3040   -1.4247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9983    1.2950    0.7417 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0881    0.1554   -0.2181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2173    1.8011   -0.9558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -1.4437    0.5263 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9544   -1.5613    0.2758 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3213   -0.5663    0.1068 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8649   -0.2598    1.4997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0534    0.6365    1.2301 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220    0.1992   -0.1490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5091   -0.9604   -0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1971   -0.2604   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9893    0.7660   -0.4854 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250    1.4019   -0.7813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4719    0.8073   -0.4904 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0913   -0.5613   -0.7924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8009   -1.8943    0.7321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1057   -1.6339   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117   -1.1948    1.9559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1200    0.1873    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8234    0.5676    2.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9456    1.0247   -0.7318 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0760   -1.8524    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4143   -0.6832    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9037    1.9742   -1.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7970    1.5017   -1.2750 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4036    2.5352    0.9519 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7719   -2.0213    0.9176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1692   -0.4199   -0.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007   -0.9737   -1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0669   -1.5410   -1.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7877   -2.7153    1.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446    2.1909    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 29  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 30  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4739

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.56
11 0.28
12 0.28
13 0.28
14 -0.07
15 0.05
16 0.04
17 0.46
18 0.25
19 0.44
2 -0.68
27 0.15
29 0.4
3 -0.68
30 0.4
33 0.4
34 0.06
35 0.4
4 -0.68
5 0.05
6 -0.57
7 -0.53
8 -0.7
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 7 donor
3 5 6 16 cation
3 7 8 19 cation
5 1 9 10 11 12 rings
5 5 6 14 15 16 rings
7 7 8 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0000128300000005

> <PUBCHEM_MMFF94_ENERGY>
38.0835

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.017

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18410569570025525046
10498660 4 17967525779239931268
11132069 177 18187354441842705321
11552529 35 16986308550292029599
11615757 297 16271926051357786595
12236239 1 16660640739722474450
12507557 5 15339112442431427371
12507560 40 18202280342038309969
12553582 1 17821444664531951677
13296908 3 18410571829077888042
13538477 17 17530960285021348626
13675066 3 16200424746090188250
14289901 80 17632005455332912129
15219456 202 18272646887509073520
15375462 189 17385721396178119441
15415430 112 17894915148027962563
15536298 74 18262798591755400636
16752209 62 17749656407856200381
16945 1 18040990726887120389
17804303 29 18409450279972903292
18175812 5 18343299283969183260
18186145 218 18340758265474364161
19862831 5 16950004729452823158
200 152 17060334111065751879
20281475 54 18040991834661505195
20645477 70 17632292359459606150
20681677 155 18040439862586476712
21267235 1 18186529821297133499
23175994 123 17703793578954439344
23402539 116 18260260815802030790
23532345 42 18187354484570890689
23557571 272 18335979882598025088
23559900 14 18407757045404789004
3286 77 17988925587126017906
474 4 15937268848922400012
5104073 3 18410853274111297248
6049 1 18342452656032350576
7495541 125 18342175583766065004
77492 1 16660355970178722234
9709674 26 18266174113980120507

> <PUBCHEM_SHAPE_MULTIPOLES>
347.61
8.95
1.77
1.18
2.36
0.06
0.13
-2.28
-1.05
-0.9
0.12
0.89
0.06
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
743.713

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$