49790291
  -OEChem-05102418343D

 33 35  0     1  0  0  0  0  0999 V2000
    1.6921    2.3353   -0.1693 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.4667    2.3011   -0.6278 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1651   -2.8354    0.8044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -0.6359    0.6172 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0109   -2.0122   -0.9722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5743   -1.5181    0.8903 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2999   -1.4134    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6274   -0.4848    0.4797 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7560   -0.7461   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.0585   -0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2912   -1.6005   -1.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5963    0.7980    1.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6175   -0.8264   -0.4415 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976    1.3328   -0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1798   -0.8269   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5554    1.7391    0.6526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5766    0.1146   -0.8156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5456    1.3973   -0.2685 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3365    1.9560    0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4187   -0.2038    0.1230 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    1.1877    0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3875   -1.3751    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.0801    1.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8087   -1.9423   -2.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8299    1.0765    1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6566   -1.8140   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1410   -1.9131   -0.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5121   -3.4665    1.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5314    2.7380    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -0.1498   -1.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4157    3.0392    0.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3224   -0.8019    0.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4619    1.6727    0.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 18  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>
49790291

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
10 0.05
11 0.08
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 -0.15
18 0.19
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>
02F7BD5300000001

> <PUBCHEM_MMFF94_ENERGY>
45.9001

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 18409160026710903970
11552529 35 14057298548259687961
12077114 3 18340772645082815426
12107183 9 18117267069868882538
12403259 118 18264764540484567016
12507557 5 18335140941977087528
12596602 18 13984955016863621549
12633257 1 18113607976707060698
12769317 202 18266445513296175949
13103583 49 12468640470049046213
13402501 40 18335699416844248493
13583140 156 17821734956923534451
14123255 352 18410856555350233493
14251732 17 18410575076379190652
14251764 38 18337393867146447237
14466204 15 18409442596920158224
14790565 3 17685786018577218788
15188451 53 15719686471373963593
15196674 1 18411138056228811592
15238133 3 18113343029176013596
15527383 91 11314032365912799911
17780758 139 12324229572942019789
17834072 32 18410858741778809041
1813 80 12607400009889783451
20281475 54 8646765590750248547
20715895 44 18338797810435637329
21033648 144 18335410322463322444
21033648 29 18059846320632459320
21421861 104 17604695683128812786
22950370 63 8574711316816771558
23227448 37 18411420631281269429
23402539 116 18341888584728221302
23402655 69 18060417980521080317
235170 7 14333134039737439568
23559900 14 18271249296741154494
2838139 119 18411131433257456956
3268164 11 14764078847567768682
3472631 163 18339921494793184437
351380 180 18411135835746342404
4017518 198 17203329980264926422
4028521 119 18412825772539228897
4325135 7 18342454868573367959
474 4 18340207397458884931
5104073 3 18040150712666999058
5486654 36 8574429855136303023
56616090 46 18333735688986966790
6328613 192 18261965137010636484
83771 10 8718827582755507774
9981440 41 18409448102762829083

> <PUBCHEM_SHAPE_MULTIPOLES>
410.93
12.06
2.61
0.95
1.89
0.19
-0.03
6.53
-0.73
-1.03
-0.04
-0.53
-0.21
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.368

> <PUBCHEM_SHAPE_VOLUME>
225.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$