70696745
  -OEChem-05052417023D

 41 43  0     0  0  0  0  0  0999 V2000
   -4.9117   -3.6586   -0.9695 F  -1  0  0  0  0  0  0  0  0  0  0  0
   -3.4849   -1.3178   -0.6617 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6539    1.1961   -0.8580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3087   -0.4421    0.7628 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5515    3.2403    0.4332 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3943    1.9039    0.9182 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6809    0.8515    0.2636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.1280    0.1683 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571    0.8108    0.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4303   -0.3045   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.1942   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3484    1.0642   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5964    2.2092   -0.2115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6447   -0.8351    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6215   -2.2685    0.3935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7364    3.0678    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4565   -0.1573   -0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603   -1.9037    1.3189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7841   -0.5479   -0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4880   -2.2942    1.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9334   -3.0010    0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -1.6164    0.2336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6241    1.1916    0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    0.1471   -1.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3151    0.7310   -2.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -1.2947    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0699    3.1864   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -1.1322    1.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -1.7764    1.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7900   -2.9782    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3010    3.9676    1.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    0.6683   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5392   -2.4404    2.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8895   -3.1259    1.7147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0881   -3.7372    1.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -2.3077    0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325   -1.9329    0.1079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5584    0.2718    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4878    2.0624    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6173    1.2456   -0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9351    1.2490   -2.9074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 28  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  2  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 13  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 20  1  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  3  0  0  0  0
 25 41  1  0  0  0  0
M  ISO  1   1  18
M  END
> <PUBCHEM_COMPOUND_CID>
70696745

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
115
58
59
48
120
46
5
131
112
111
103
90
14
91
52
25
69
126
100
15
77
9
145
41
110
17
125
137
20
116
109
117
7
49
23
148
82
32
121
47
132
11
94
56
95
3
39
34
44
33
124
105
84
36
28
38
65
102
133
83
86
40
127
12
134
67
108
66
35
85
31
129
119
16
75
51
138
6
130
114
54
70
29
99
80
107
149
136
19
21
50
144
146
88
118
68
98
27
151
57
87
81
141
42
71
72
60
104
61
128
123
37
8
150
89
74
106
78
93
142
97
13
45
63
92
73
140
26
18
113
122
152
62
24
147
22
53
101
79
139
64
2
30
10
135
43
4
76
55
96
143

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.34
10 -0.15
11 0.08
12 0.08
13 -0.15
14 0.1
15 0.28
16 0.47
17 -0.15
18 -0.15
19 0.07
2 -0.36
20 -0.15
21 0.34
22 -0.15
23 0.28
24 -0.07
25 -0.18
26 0.15
27 0.15
28 0.4
3 -0.36
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
4 -0.6
41 0.18
5 -0.62
6 -0.62
8 0.31
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 donor
3 4 6 9 cation
3 5 6 16 cation
6 14 17 18 19 20 22 rings
6 5 6 7 8 9 16 rings
6 7 8 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0436BF2900000001

> <PUBCHEM_MMFF94_ENERGY>
96.564

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.847

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18268705181874952377
10595046 47 18186804673502702670
10906281 52 18127419960318756709
11045515 52 18113616742540743652
12236239 1 18041284244641009604
12553582 1 18267849619455974361
12788726 201 18269559329914814592
13140716 1 18342448262523387105
13540713 4 18195506285992933049
13631057 29 18409733984633836998
13690498 29 18336828688547935863
14251757 5 18337387128600975525
14767858 380 18188500202226996766
14790565 3 17979356357047119361
15250474 111 18189890920948294962
15537594 2 18408612447875736162
17492 89 18196081373608335323
18681886 176 18266454318638418634
19319366 153 17895471410839111363
20775530 9 18269550705905216635
21054139 6 18259702286230391090
221490 88 18338230578357162881
22950370 63 18411139134160030115
23522609 53 18195270848022173233
23557571 272 17773600416887675732
23559900 14 18340192051182527712
238078 22 18411704274573152552
3004659 81 18189049794827040890
329604 57 18335139825734269162
335352 9 18340199710116674613
34797466 226 17632857513021783452
3737641 26 18050007998077592947
44062 13 18411694375106155871
474 4 17531825567278105452
5104073 3 18272923942753421313
5486654 36 18410015459826890963
6058803 2 18116155455397234170
6669772 16 17693101077710028004
67856867 119 18187642463219876960
6823239 73 18342727546776483968
7237137 82 18333733528581312143

> <PUBCHEM_SHAPE_MULTIPOLES>
480.53
14.03
3.67
1.24
6.29
0.88
0.34
7.09
5.64
-4.21
-0.58
1.82
-0.01
-1.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.642

> <PUBCHEM_SHAPE_VOLUME>
263.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$