7022320
  -OEChem-12282218383D

 31 30  0     1  0  0  0  0  0999 V2000
   -0.8125    0.4767    1.5081 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8724    0.3207   -0.3757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5350   -1.7525    0.2652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    2.9127   -0.0800 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3455   -0.2978   -0.6143 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6401   -1.4879    0.1897 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097    1.4293    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2022    0.0632   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475    1.5951   -0.4188 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6698   -0.0341    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2495   -1.4093   -0.2414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7156    0.5516    0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -1.3876   -0.2074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6481   -0.9800   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2151    2.2156   -0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6940    1.5762    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -0.0976   -1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6354   -0.7364    0.1506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0856    1.4750   -1.5061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499    0.7466   -0.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7486    0.1550    1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1964   -1.5997   -1.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6755   -2.1956    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1710    3.6315   -0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2788    3.0805    0.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2211   -0.1535   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.7725    0.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1262   -2.1642   -0.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6995   -1.3025    1.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1811   -0.7520   -0.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8191    0.5607   -0.2838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 14  1  0  0  0  0
  2 31  1  0  0  0  0
  3 14  2  0  0  0  0
  4  9  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  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 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  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>
7022320

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
11 0.27
12 0.57
13 0.36
14 0.66
2 -0.65
24 0.36
25 0.36
26 0.37
29 0.36
3 -0.57
30 0.36
31 0.5
4 -0.99
5 -0.73
6 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
1 6 cation
1 6 donor
3 2 3 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>
2

> <PUBCHEM_CONFORMER_ID>
006B26F000000001

> <PUBCHEM_MMFF94_ENERGY>
7.1242

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 8358263661027999928
12032990 46 18409166640496225293
12346645 44 9727640492129792133
13690532 89 18411983589381734279
1420 369 18412547591945346350
14251731 8 18334292033243484511
14252887 29 18338512066424562344
15342168 16 10807932678427797898
17834072 32 9439107776630884174
17834072 8 18260540100704038693
18186145 218 17023176171550426237
200 152 18187365420005986698
20112054 13 11167939165193041298
20281475 54 18410862066141667740
20374829 77 18334572421783490002
204376 136 9583523122231538501
20645477 70 18262233451247144126
20671657 53 18411425045811648541
20871998 22 18339076094320088792
21296965 67 18410290337006061540
22959321 60 11455893598000979383
23402539 116 18334292029180612638
23402655 69 11818987487542115334
23403322 49 18335137557922874150
23526113 38 17895758537681345321
328317 168 9007057954691282542
4416823 128 18411981352014782084

> <PUBCHEM_SHAPE_MULTIPOLES>
255.56
9.35
2.22
0.78
5.07
1.06
0.16
-8.04
0.03
-0.04
-0.08
-0.13
0.07
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
481.451

> <PUBCHEM_SHAPE_VOLUME>
157.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$