657272
  -OEChem-06042102433D

 36 35  0     1  0  0  0  0  0999 V2000
    0.5530    2.4007   -0.0393 P   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6772    1.6035    0.6856 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4596    1.1328   -0.5391 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9536   -1.5968   -1.0475 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0269    3.1186   -1.2643 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.3123    3.1635    1.0256 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2290   -2.7547    0.0340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1880   -1.0850    0.0579 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.4666    0.0101    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1893   -2.1560   -0.3563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2607   -1.7059    0.9412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8357   -0.4883   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    0.6044   -0.0425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8575   -0.8100   -0.2683 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    0.2942    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344   -1.7309    0.7384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011    0.7679    1.1280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0471   -0.4300    1.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -2.4330    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546   -3.0255   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5656   -1.7971   -1.1788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9647   -0.9207    1.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7746   -2.4868    0.3728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7759   -2.1335    1.8238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4219    0.3868   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0724   -0.2258   -1.9198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4935   -1.2478   -1.6183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518   -0.1430   -0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7863    1.0939   -0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5888   -0.3903   -0.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7385    0.8970    1.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2904   -0.1367    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7973   -2.2249    1.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2471   -1.1906    1.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5034   -0.9958   -1.6656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012   -2.3235   -0.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  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
 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 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
657272

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.44
10 0.5
11 0.5
12 0.5
13 0.28
14 0.28
15 0.28
16 0.28
2 -0.55
3 -0.55
35 0.4
36 0.4
4 -0.68
5 -0.95
6 -0.95
7 -0.68
8 -1.01
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 7 donor
1 8 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000A077800000001

> <PUBCHEM_MMFF94_ENERGY>
35.2469

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.541

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18116985784023407813
12363563 72 18409172077851378306
12553582 1 18341624697700863302
13533116 47 18194692677674722395
14251705 54 18411140263710236891
14251731 5 18409452453427159562
17834072 14 18339346505217906144
20291156 8 18409733941225462106
20645477 70 18193826262168720887
20671657 53 18408606967718927851
20724930 33 18266743485088808976
20871998 22 18409728478016544608
2255824 54 18048889789856089469
23419403 2 17557668487491033497
23526113 38 17677060155967749521
23530152 11 17328029179192104692
23532345 88 18192988446950567159
257057 1 18410008806363451216
3060560 45 17538853889388052677
58554843 112 18196371648292183248
7364860 26 18198626733650491408
81228 2 18051422772577854312

> <PUBCHEM_SHAPE_MULTIPOLES>
292.93
7.41
3.65
1.08
2.17
1.85
0.08
-7.5
-0.55
-2.81
0.06
0.4
0.17
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
532.506

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
