7020200
  -OEChem-12282218533D

 33 32  0     1  0  0  0  0  0999 V2000
   -1.0729   -0.9150    1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9484    2.4903   -0.3074 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0309    1.8695    0.3939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2652   -0.5427   -1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2688   -1.6490    0.5097 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0065    0.0473    0.1318 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5357   -2.1823   -0.6564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2183   -0.8481   -0.1821 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8072    0.4596   -0.7559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0521   -0.5889    0.7625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2615    1.4123    0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9559    0.2328   -1.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2268    0.4029    0.8179 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1914   -0.7827    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7830    1.7207    0.2440 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6490   -1.1269   -0.6376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8590   -1.4862   -0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0183    0.9777   -1.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6741   -1.1489    1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8794   -2.5305    0.8706 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0388   -1.9029   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0847    0.9936    0.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4441    1.6617    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6164    2.3553   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2382    1.1751   -2.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8485   -0.1643   -1.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6567   -0.4677   -2.5313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9815    0.6025    1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0407    0.2184   -0.8683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7187   -1.6758    1.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831   -0.5665    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9218   -2.5237   -1.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -2.6539    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  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 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
7020200

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.57
13 0.19
14 0.06
15 0.91
16 0.57
19 0.45
2 -0.9
20 0.45
21 0.45
29 0.37
3 -0.9
32 0.37
33 0.37
4 -0.57
5 -0.85
6 -0.73
7 -0.8
8 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 donor
1 7 donor
3 2 3 15 anion
3 9 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
4

> <PUBCHEM_CONFORMER_ID>
006B1EA800000001

> <PUBCHEM_MMFF94_ENERGY>
26.6049

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.801

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 17988359278466070493
116883 192 18128255571696519900
12932764 1 17821444651694405883
13296908 3 18411984675902984731
14181834 199 17989486329540258228
14250199 8 18411129273326718053
14350558 41 16988836168404170639
15219456 202 18409728507975443681
15775835 57 17386266762720131353
16945 1 18263073323822951515
17041 50 18336544932489591638
17834072 14 18271237232193233818
18186145 218 18260263032300554313
18522851 268 18269269235012307855
18981168 100 16733559324057771765
20233049 118 17604979343526451536
20361792 2 18129396920658579686
20645477 70 18343577456258929423
20653085 51 18411140217024376393
20671657 53 18271813371738084902
20711985 344 17979361854704478120
21069387 34 17845928546367248255
21524375 3 17543912759909943848
21947302 44 18335690693475071601
22802520 49 18408890628807722345
23532345 88 18201993365266502606
23557571 272 18043245949874188555
2748010 2 18188209909149462841
3248919 1 18272078422838691249
5262128 65 18413107281738748909
549884 4 18187079533797124257
58051976 378 18125152990179357135
6049 1 18115039609386527747
7364860 26 18272367620166905424
74978 22 18410293601355059083
81228 2 17908721526965398152
81539 233 18266737068692771812
88987 49 16805884103557922091
93112 12 18411416211311743127

> <PUBCHEM_SHAPE_MULTIPOLES>
290.85
6.65
2.11
1.38
2.46
0.74
0.1
-0.96
2.2
-1.41
0
0.47
-0.35
0.82

> <PUBCHEM_SHAPE_SELFOVERLAP>
566.732

> <PUBCHEM_SHAPE_VOLUME>
174.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$