5486064
  -OEChem-10101915213D

 38 39  0     1  0  0  0  0  0999 V2000
   -2.5823   -3.1687   -1.7545 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5068   -3.6006    1.1774 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5373   -0.1413   -0.1341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0920    2.6906   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8841    0.4476    1.3509 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9404    0.3471   -0.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2848   -0.0163   -0.9422 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0253   -0.7010   -0.1135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3189   -1.4371   -1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4688    1.6925   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2508    0.1292    0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    1.9405   -0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7285   -1.3330   -1.0543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0048   -0.9656    1.2213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6000   -2.3300   -0.6161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8763   -1.9626    1.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    2.2428    1.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371    1.8652   -1.1607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -2.6449    0.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5027    2.4769    1.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535    2.0994   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5362    2.4053    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5098   -0.0360    0.9110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    0.6868   -1.7152 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3263   -1.6744   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0943   -2.1948   -0.7242 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6531   -1.5687   -2.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715   -1.0719   -2.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5999   -0.4329    1.9449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9365   -2.2055    2.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3865    2.3028    1.8370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    1.6301   -2.1999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7228    2.7151    2.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0583    2.0436   -1.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    2.5874    0.8773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4891   -0.2773    0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2857   -0.7495    1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5373    0.9859    1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 19  1  0  0  0  0
  3 11  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  2  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 20  1  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 32  1  0  0  0  0
 20 22  2  0  0  0  0
 20 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5486064

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
42
59
45
51
62
48
25
37
35
50
27
30
53
38
9
34
60
11
52
61
58
15
18
32
24
43
49
10
39
54
46
16
26
56
19
36
17
6
41
44
47
8
23
55
31
20
5
57
28
7
22
40
3
33
14
29
2
21
13
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.54
11 0.66
12 0.09
13 -0.15
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.19
20 -0.15
21 -0.15
22 -0.15
23 0.28
28 0.15
29 0.15
3 -0.43
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.57
6 -0.48
7 0.36
8 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 5 acceptor
6 12 17 18 20 21 22 rings
6 8 13 14 15 16 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0053B5F000000001

> <PUBCHEM_MMFF94_ENERGY>
92.56

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17978249466538414997
1100329 8 18408602586847556841
11578080 2 17345185808281283737
121448 382 18338789014537430173
12293681 4 18264768934310665439
12422481 6 17978833144473194283
12788726 201 18265625448934970815
13052359 8 18333729100527960883
13134695 92 17691960883866505583
13140716 1 18194690490934572411
13583140 156 16588027879222415956
13681431 1 17689430915995069103
14787075 74 18059563677246010073
15209289 33 17696482779832815932
15309172 13 18118692023536684348
16945 1 18335155205843045847
20600515 1 17611428180849431360
21033648 29 18117539744706016516
21041028 32 18121227734053364171
21524375 3 18122628249388595650
22956985 138 17247532365623792267
23419403 2 16557040484766199339
23557571 272 18271801358746219550
23558518 356 18337665442139267821
23559900 14 17170375559221085230
2748010 2 17976849521921559063
484985 159 17240479217390136794
5845 1 10822193507300856751
59755656 520 18267863883084646676
6438718 38 18340218452483379547
7364860 26 17331964915539154509
81228 2 18408889563502871687
9981440 41 17702645684704839706

> <PUBCHEM_SHAPE_MULTIPOLES>
445.34
6.48
4.19
1.65
8.99
2.48
-0.18
-2.46
-0.95
-5.28
-0.03
-0.42
0.55
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.664

> <PUBCHEM_SHAPE_VOLUME>
249.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$