26175690
  -OEChem-05032418053D

 30 29  0     1  0  0  0  0  0999 V2000
   -4.0639   -1.1953    1.4533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3414   -1.4187   -0.7848 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9938   -0.7637   -0.6035 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1018    0.6060    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5845    0.2132    0.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377    1.1513   -1.3225 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2070    0.3594   -0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3360    1.0974    0.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1858    0.6630    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7488    0.7578    0.0746 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2662   -0.0807   -0.3925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0749   -0.7173    0.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6214   -0.5087   -0.5671 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562   -0.1638    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2288    0.6261   -1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3772   -0.7223   -0.1071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711    2.1794    0.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2686    0.8598    1.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2233    0.3731    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691    1.7438    0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    1.3017    0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2232    0.2259   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.1590   -0.3478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069   -0.0516    1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7396    2.1457   -1.4267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    1.0276   -1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6353   -0.2084   -1.6201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4763   -1.5910   -0.4845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2854   -2.1503    1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8577   -0.5139   -0.2115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  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 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  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>
26175690

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 0.33
11 0.27
12 0.66
13 0.33
14 0.66
2 -0.57
24 0.36
25 0.36
26 0.36
29 0.5
3 -0.65
30 0.5
4 -0.57
5 -0.9
6 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <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 2 12 anion
3 3 4 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>
1

> <PUBCHEM_CONFORMER_ID>
018F68CA00000001

> <PUBCHEM_MMFF94_ENERGY>
5.8103

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.864

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18411139125865396953
10912923 1 16732985314911794104
11287383 113 18201999949984065096
12091667 2 17385730171038923900
13237642 15 18131630101809837208
14123238 8 18273215300782240476
1420 363 18202569471116090918
14251718 22 18113904879332794804
17834072 33 18335707173839508524
17844677 252 17989212538212911688
19489759 90 17822007596999555184
200 152 15719392841017500524
220451 1 17894636916004527946
22485316 2 18334573503846021864
23402539 116 17313101934460409004
23402655 69 14851594471259049983
23557571 272 18335704871215175509
42788 4 17775283846398705872
49783359 22 18130787862728200654
57483677 66 18411981334819419918

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
13.77
1.17
1
13.25
0.13
-0.05
2.97
0.06
-1.19
0
-0.81
0.03
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
479.984

> <PUBCHEM_SHAPE_VOLUME>
156.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$