46944151
  -OEChem-05082421553D

 33 35  0     1  0  0  0  0  0999 V2000
   -5.7447    2.4205   -1.0363 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9578    1.8533    0.7539 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1346   -2.7331    1.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7397   -0.5537    0.6311 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0238   -2.1124   -0.7794 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5523   -1.4114    1.0235 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2835   -1.3864    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6151   -0.4402    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648   -0.7621   -0.2482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0211   -0.0554   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2994   -1.7281   -1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5888    0.8983    0.8933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091   -0.8938   -0.3655 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0708    1.2439    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880   -0.6751   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5566    1.7832    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5768   -0.0089   -0.8407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5507    1.3295   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2875    1.9235    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4048    0.0045   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    1.3039   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3594   -1.1416    2.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7342    0.0946    1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -2.1700   -1.9537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.2638    1.5683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6446   -1.9279   -0.6965 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1779   -1.6889   -1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4749   -3.3148    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5237    2.8235    0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3438   -0.3755   -1.5182 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3260    2.9350    0.7710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3138   -0.4782   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4020    1.8330   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 28  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 24  1  0  0  0  0
 12 16  1  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 13 26  1  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46944151

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.05
11 0.08
12 -0.15
13 -0.15
14 0.19
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 -0.15
2 -0.19
20 -0.15
21 -0.15
23 0.27
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
4 0.03
5 -0.57
6 0.6
7 0.01
8 -0.14
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 3 donor
1 4 donor
3 4 5 7 cation
5 4 5 7 9 11 rings
6 10 14 15 19 20 21 rings
6 8 12 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
02CC4F9700000001

> <PUBCHEM_MMFF94_ENERGY>
43.134

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18412262818111836601
11089746 13 18409442596962316910
11552529 35 13696449831366297449
12077114 3 18339366374016432754
12107183 9 17970052362777515042
12403259 415 18411144657498275315
12596602 18 14924238126396007909
12670546 177 17346880082553405839
12769317 202 18267009575556410629
13103583 49 12468641573818750493
13402501 40 18409728448036507373
13583140 156 18337679723306512322
13740256 8 9367343743127070350
14123255 352 18408605850800720549
14216079 64 10087629408970441901
14251751 18 10375875181756346768
14251764 38 18264210377433418461
14251764 75 17837779924451412409
14931854 50 18201154330932517597
15003188 100 18341324574176873581
15061688 2 18334293137335117259
15196674 1 18341614828034776640
15537594 2 12175632784509871501
17349148 13 15267073544792385646
17780758 139 11746927694359424711
1813 80 12463565188509812163
193927 3 12103552122318523917
200 152 16917073260667650019
20281475 54 8862935082955987531
20645477 56 18335430062523339675
21033648 144 17630326569965619064
21033648 29 18340761649908561304
21279426 13 18340495478375014806
21521239 73 17704066266005978807
221357 26 18059853974032506825
22289505 5 18343865490104089300
22393880 68 18202275914069374647
22950370 63 9007056885371019958
23402655 69 18131069303434648757
23557571 272 18263373632310954395
23559900 14 18270685247291936114
270888 7 18188768345483172453
2838139 119 18409722963157197812
2916195 48 18333732403732292901
3472631 163 18338513024692957757
351380 180 18342175574648720132
4028521 119 18411698777368272505
474 4 18411699842525358825
5104073 3 17821727217260689387
56616090 46 18260552199358256006
56633871 153 8934412152799787973
5924683 9 13335032641903537185
59682541 35 18041574577090544337
59755656 520 18113332012179197847
6328613 192 18260840336625951756
7970288 3 11023523819139018773
9981440 41 18335137609404804515

> <PUBCHEM_SHAPE_MULTIPOLES>
410.93
12.81
2.56
1.04
1.2
0.05
0.02
-8.96
3.17
-1.34
-0.12
-0.52
0.15
1.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
895.095

> <PUBCHEM_SHAPE_VOLUME>
225.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$