42626418
  -OEChem-04192410533D

 32 31  0     1  0  0  0  0  0999 V2000
    0.2024    2.5946   -0.3398 P   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1392    1.6901   -0.4114 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3822    1.5630    0.0537 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428   -0.2916    1.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123   -1.6685    0.0212 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4856    2.9528   -1.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0996    3.7949    0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8318   -0.4511    2.0354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3143   -2.4685    1.1080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7167   -3.0032   -1.8676 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2723   -1.3270   -1.1544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8890    0.3064    0.4953 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6274    1.1111    0.7865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -0.4101   -0.1431 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5816    0.3854   -0.7212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6189   -0.8100   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2922   -1.2481    1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2643   -2.7202   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6798    0.9584    0.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8514    0.4903    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8574    1.9077    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5549    0.2487    0.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8039    0.7014   -1.7465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6611   -0.2056   -0.7369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2971   -0.4029   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5339   -1.3970   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0896   -1.8123   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999   -0.7967   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6450   -0.8913    2.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0229    3.6795   -2.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246   -0.9732    2.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4834   -3.3003   -0.2541 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  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 29  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  1  0  0  0  0
  6 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 31  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42626418

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.51
10 -0.57
11 -0.99
12 0.28
13 0.28
14 0.33
15 0.28
16 0.28
17 0.66
18 0.66
2 -0.55
27 0.36
28 0.36
29 0.4
3 -0.55
30 0.5
31 0.5
32 0.06
4 -0.68
5 -0.43
6 -0.77
7 -0.7
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 cation
1 11 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
028A6D7200000001

> <PUBCHEM_MMFF94_ENERGY>
4.4738

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.818

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18049450248738534768
11321824 6 18192695774709278815
12553582 1 18409167697010882738
14178342 30 17694224774213888001
1420 336 18341330101694255815
14251711 518 18408886269168211450
15279307 12 17907601442307325309
15375462 175 18053113821672143228
20871998 184 18049163258987263048
23419403 2 16403864178458145205
23598291 2 18266475367481481517
23598294 1 18193565458458344168
2803657 2 18265037210214383622
81228 2 17972305223021113792
90525 40 17758120297963745716

> <PUBCHEM_SHAPE_MULTIPOLES>
316.48
4.7
4.07
1.59
0.01
1.68
-0.07
-2.75
-0.92
0.22
1.39
-0.09
-0.39
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.27

> <PUBCHEM_SHAPE_VOLUME>
195.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$