16226883
  -OEChem-06192423203D

 26 26  0     1  0  0  0  0  0999 V2000
    3.8840   -1.3191    0.0906 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7902   -1.4522    0.9745 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.9182    0.7661 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5600    0.7477   -0.3968 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9348   -1.9261    0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382   -0.1246   -0.7757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2982    1.1686   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3277    0.0571   -1.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3046    1.8526    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0547    2.0285    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567   -1.2181    0.2532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8189    0.2991    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2684   -1.0317   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3898   -0.4343   -1.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2348    0.9791    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5382    1.8601   -0.9940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -0.9080   -1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3695    0.6848   -2.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975    2.8292    1.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1920    1.2547    1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0214    2.7058   -0.7610 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7568    2.4778    0.8071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3285   -1.0002   -1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6129   -1.8372   -0.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7205   -1.7098   -0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0615   -2.6936    0.9401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  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 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16226883

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.29
10 0.3
11 0.57
12 0.57
13 0.35
2 -0.57
25 0.37
26 0.37
3 -0.57
4 -0.66
5 -0.8
6 0.06
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 5 donor
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00F79A4300000001

> <PUBCHEM_MMFF94_ENERGY>
24.4564

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 9366776472710972941
12716758 59 18336257951423044049
12932764 1 17418088871221840428
13024252 1 13335033654982847725
14115302 16 18188501155282332150
14817 1 12001675222646961805
15076042 46 18272092660391786516
15775835 57 17604991412342459282
16945 1 18126574426727691901
17841504 4 18341612684687775392
17990270 104 18264204880096357644
20201158 50 18191581063113211995
20711983 138 18409728447999025266
20871998 184 18130508552309317542
20871998 22 18265618869240180763
21501502 16 18410019827534258900
22802520 49 18272090452952500922
23402539 116 18058438821305955117
23526113 38 18121748820780982741
23552423 10 18260271866842566916
23559900 14 18267579101700783098
2748010 2 18342171180802283028
369184 2 17917424332812659597
75552 356 18338237068195048262
8809292 202 18338518530455830914

> <PUBCHEM_SHAPE_MULTIPOLES>
247.7
4.77
2.13
0.98
4.34
0.04
-0.13
-1.99
0.43
-1.09
0.53
-0.13
-0.03
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
486.928

> <PUBCHEM_SHAPE_VOLUME>
147.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
