439958
  -OEChem-10201901113D

 29 28  0     1  0  0  0  0  0999 V2000
   -4.0808   -0.2621   -0.0110 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1676   -1.1263   -0.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1914    1.3395   -1.5328 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796    1.9421    0.6112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6781    0.5080   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7846    0.2072    1.5502 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0879   -1.9826    0.0684 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0323   -0.7178    1.5399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8537   -1.6478   -0.8130 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3021    0.5110   -0.4148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0713    0.1505    0.2164 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2954    1.0111   -0.1420 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2911    0.7490   -0.1635 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6775    0.4091    0.1451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4753   -0.1655    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174   -0.9253   -0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0938   -0.0370    1.2968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2152    1.9557    0.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3233    1.0385   -1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4684    1.0934   -0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5160   -0.4028    1.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3991   -1.0951   -0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454   -0.9941   -1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.5176   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4659    1.6940    1.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513   -0.8989   -1.6333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -0.0454    1.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8164   -1.1603    1.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6070   -2.2683   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  1 10  2  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  1  0  0  0  0
  3 24  1  0  0  0  0
  4 13  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 16  2  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 14 16  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439958

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 1.51
10 -0.7
11 0.28
12 0.28
13 0.28
14 0.34
15 0.28
16 0.45
2 -0.68
23 0.4
24 0.4
25 0.4
26 0.06
27 0.4
28 0.5
29 0.5
3 -0.68
4 -0.68
5 -0.55
6 -0.68
7 -0.57
8 -0.77
9 -0.77

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 10 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 1 8 9 10 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
10

> <PUBCHEM_CONFORMER_ID>
0006B69600000001

> <PUBCHEM_MMFF94_ENERGY>
-3.9769

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.028

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18343579668219483343
11543360 7 14490481918772134787
12032990 46 18408327682901251049
12916748 109 7781513741682568983
13675066 3 18409727378552142617
14123238 8 11959728278895904133
14123255 52 9727629492834624036
14252887 29 16988572319931064188
15239154 128 11095888167818932155
15477762 27 18260833687683774100
15788980 27 18408885144271518503
177051 138 18411138017848107176
17834072 8 18040431071252522183
18186145 218 16660361515134644605
200 152 18272649048157198141
20279233 1 17917715708190024173
20281475 54 18341335586572668847
20645477 70 17822015341020599874
20671657 53 17240480308148026004
21501925 9 18409727361588583696
22485316 2 18272929444722538661
22646028 1 18409727374262437111
23402539 116 18260821618424804109
23557571 272 17988085491212320589
23559900 14 18335140903760062714
26918003 58 18261109668817012521
31174 14 17632284692969662008
42 15 18201719539763578822
4990 188 17095526196862970122
522135 26 15068339004004375328
5374978 207 17132112433460919104
542803 24 13984661434737684197
633830 44 17603302687220707295

> <PUBCHEM_SHAPE_MULTIPOLES>
280.3
10.22
1.53
1.04
6.83
0.21
0.16
3
0.4
-0.69
-0.15
-0.14
-0.07
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
528.063

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$