833
  -OEChem-04192403053D

 25 24  0     1  0  0  0  0  0999 V2000
   -1.7262    1.9127   -0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9275    1.1525    1.1026 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0302    0.5685    1.3003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -0.6696   -0.4765 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0396   -1.3778    0.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6222    1.0859   -0.8566 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8013   -0.8686   -0.8136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0450   -1.0810    0.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2591   -0.4131   -0.6477 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3780   -1.5878    0.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575    0.9362    0.0411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9466    0.3421    0.0944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2671   -0.1300   -1.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872   -1.8064   -1.3845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5747   -1.8098    1.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0112   -0.1392    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7247   -0.3123   -1.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8598   -1.7610    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3649   -2.5387   -0.2574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1824   -0.7614   -1.4878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -2.2914   -0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0220   -1.1055    0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7887    2.7837   -0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    0.8845   -1.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2222    1.8591   -0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
833

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.3
11 0.66
12 0.69
2 -0.57
20 0.37
21 0.36
22 0.36
23 0.5
24 0.37
25 0.37
3 -0.57
4 -0.73
5 -0.99
6 -0.8
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
1 6 donor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000034100000027

> <PUBCHEM_MMFF94_ENERGY>
6.521

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.706

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18260552259735445388
10857977 72 16081949048113959311
11715629 250 18060409248910589810
12162725 195 18334007307155949994
12932764 1 18115875092010399079
13764800 53 18188503452747060994
14390081 3 18343013385134141346
14577589 140 10735891581301257223
15775835 57 18341056232956627872
177051 138 12179851593002458802
18186145 218 18339927017625222158
18342897 137 11242243035278849099
19107657 9 18409174320140590564
20653085 51 18200324224984948218
20711983 171 17846781771658722855
20828058 19 11530778015106782315
21028194 46 18412822486778692066
22485316 2 9943536197851316654
230 275 18334568010952238814
23557571 272 18129107877849435999
305870 269 18188478065512125690
3248919 1 18336815429488143830
8050 44 18200856448879542784
9882013 296 16443644487417742536

> <PUBCHEM_SHAPE_MULTIPOLES>
214.4
6.06
1.72
1.01
2.58
0.16
0.11
1.95
0.31
-0.57
-0.03
0.14
0.17
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
405.904

> <PUBCHEM_SHAPE_VOLUME>
131.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$