46856354
  -OEChem-04262416283D

 45 46  0     0  0  0  0  0  0999 V2000
    6.5644    0.3854    0.6468 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9185    2.3144    0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -2.0611   -0.4888 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939    1.6555    0.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -0.4017   -0.2739 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8057   -0.0986   -1.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1254   -0.2592    0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459    0.0280   -0.6203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3936   -0.5539    0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8260   -0.6929    0.4826 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7333    1.2298   -0.1064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0943   -1.0721   -0.7448 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4300   -0.9705   -0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5636    0.4185    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0689    1.3313    0.2829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4254   -1.9518    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171    0.2312    0.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9008    0.2711   -0.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7627   -2.0992    0.1535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5005   -0.9878   -0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4996    3.5022    0.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3071   -2.9536    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217    2.7349   -0.3970 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6948   -0.9563   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5239    0.7822   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0321    0.6122    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1823   -1.1388    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881   -1.4277    1.4716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2970    0.3093    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5935   -1.2185   -0.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7213   -2.0125   -1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5025    2.2395    0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8639   -2.8281    0.8347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5359    1.0872   -0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2295   -3.0794    0.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5417   -1.1039   -0.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8386    3.3576    1.5862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2894    3.8941   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7099    4.2603    0.5849 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0439   -3.7282    0.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364   -3.4327    0.7840 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6220   -2.4306    1.5292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2074    3.6411   -0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6588    2.8997    0.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1509    2.6047   -1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  4 14  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  2  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46856354

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
52
87
94
84
49
16
32
31
61
132
122
90
5
17
22
129
40
106
58
116
7
101
117
110
41
34
105
113
19
109
3
124
44
66
131
57
104
73
56
135
6
30
79
46
92
2
82
121
9
99
43
60
12
11
59
125
88
89
27
108
97
103
28
85
114
70
83
81
123
72
119
55
10
20
51
75
69
115
62
65
71
64
120
118
100
134
26
21
111
63
112
96
37
74
42
133
76
25
130
45
54
15
98
8
77
80
93
33
23
35
29
102
127
107
47
14
4
38
126
36
128
86
91
68
39
13
78
50
24
67
53
18
95
48

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 -0.14
11 0.08
12 -0.15
13 0.08
14 0.08
15 -0.15
16 -0.15
17 0.18
18 -0.15
19 -0.15
2 -0.36
20 -0.15
21 0.28
22 0.28
23 0.28
3 -0.36
30 0.36
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 -0.36
5 -0.9
6 0.14
7 0.27
8 -0.14
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
6 10 14 16 18 19 20 rings
6 8 11 12 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
02CAF8A200000001

> <PUBCHEM_MMFF94_ENERGY>
82.5156

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18272080656723053280
10595046 47 18337956795904093591
10673678 19 17898307241023138004
11315181 36 17894352211418106333
11545043 162 17749118828337731561
11724838 91 17774718770378548614
12107183 9 17830168005203243227
12166972 35 18410580595206957113
12616971 3 17561081440846023621
13073987 5 18410855447243331506
13533116 47 18409732906038064987
13911852 28 18266177236828059178
14251764 18 18114179765840313908
14251764 38 18413113879041156745
15183329 4 18261114045320427203
15419008 42 17983573001218406463
17844677 252 18412552019876871129
17857418 61 18410575102128375879
19489759 90 18187365441728548203
21065198 57 18337393845681763731
21279426 13 18263361387042182436
21315763 129 18411136956928147893
21315764 268 18410289246580266789
23559900 14 18337104661829548761
29717793 49 13767919114301767474
3004659 81 18114186298733893662
351380 180 18410857685422478485
4073 2 18042128815652952922
4214541 1 18410295796494771389
5104073 3 18272093777214997105
5283173 99 18410855426380795057
67856867 119 18129379465663471465
9971528 1 17894633690146563301

> <PUBCHEM_SHAPE_MULTIPOLES>
452.61
18.53
3.02
0.84
7.89
1.32
0.02
-5.61
-1.18
-1.23
-0.42
-0.25
-0.08
0.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
935.685

> <PUBCHEM_SHAPE_VOLUME>
261.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$