1549101
  -OEChem-04252410003D

 27 26  0     1  0  0  0  0  0999 V2000
   -3.0322   -1.3157    0.7645 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.7964    1.3630   -1.0114 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.7572   -1.3126   -1.5037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7791   -0.6943   -1.0835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5663    1.5393    0.1255 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3623   -1.5504    1.1354 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0439    0.2815    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272    1.0538    0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    0.5940    1.1819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.7038   -0.3277 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5175   -0.0912    0.8402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7748   -0.7884   -0.3533 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    0.2171   -0.5586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1567   -0.7948    0.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3235    0.5397   -0.8198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0233    2.1310    0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4836    0.8310    1.6278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8823    0.3224    2.2009 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.6802    1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1935    1.0451   -1.3476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    0.2527    1.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433    2.5434    0.0986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8472    1.3083    1.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3868    1.3937   -0.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2629   -2.0398    1.0470 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -2.0047    0.4867 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0211   -1.7136    2.0922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
M  CHG  4   1  -1   2  -1   5   1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
1549101

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
102
33
76
79
95
44
89
11
104
103
54
40
92
16
52
98
91
36
100
70
48
3
28
105
56
101
27
75
46
62
88
106
86
19
22
30
23
72
49
82
96
39
97
58
4
78
38
99
21
34
17
66
47
12
24
5
90
74
80
35
20
41
53
73
64
29
51
69
45
9
67
15
84
60
2
7
68
37
71
26
83
10
25
31
14
93
63
50
55
87
32
65
8
43
59
85
13
57
18
6
94
42
61
77
81

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.9
10 0.4
11 0.4
12 0.91
13 0.91
2 -0.9
22 0.45
23 0.45
24 0.45
25 0.45
26 0.45
27 0.45
3 -0.9
4 -0.9
5 -0.85
6 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
1 6 cation
1 6 donor
3 1 3 12 anion
3 2 4 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0017A32D00000001

> <PUBCHEM_MMFF94_ENERGY>
17.8895

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.856

> <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18341338824582572500
12932764 1 18272928349490125689
13296908 3 17632290198479184785
18186145 218 17240482511513513536
20279233 1 17275094024964193544
20281407 28 17561365092864802656
20645476 183 18334579023074481439
20645477 70 15769770209182120348
20711983 138 16702304520627122433
21639500 275 17168144597913844596
22169311 21 17132103650131453134
22485316 2 17775002380043409452
230 275 14345790548381232632
23402539 116 18260832588341133236
23402655 69 17822576001835937684
23557571 272 18341599400628794448
23598291 2 18042963168784093907
3248919 1 17895460492809964337
528716 315 18113340838141201739
8030462 33 18335690663610487827
81228 2 16557634014591577529
93112 12 18334013869539099637

> <PUBCHEM_SHAPE_MULTIPOLES>
234.09
7.07
1.49
1.24
0.24
0.14
0.04
0.9
1.58
-0.8
0.02
0.59
0.23
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
445.967

> <PUBCHEM_SHAPE_VOLUME>
142.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$