50895
  -OEChem-10101915193D

 35 36  0     1  0  0  0  0  0999 V2000
   -3.5637    3.2593    0.6045 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.1420   -1.2663    0.1997 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9383   -2.3982   -1.2052 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6876   -2.7072    0.9326 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2873    0.2493   -0.7071 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8314    2.1144    0.1306 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313   -2.2788    1.2592 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2136   -0.0295    1.1454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4921   -0.0804   -0.1303 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5668   -1.0878   -0.2947 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0235    0.7100   -0.4999 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4331    1.6550   -0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2474    1.1269   -1.5815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5042    0.7656    0.7936 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9522    1.5995   -1.3697 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089    1.2381    1.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140   -1.8718   -1.5160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8285   -0.6801    0.0347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8638    1.1920    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1606    0.6492    0.2723 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1601    1.6140    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6526   -1.0471    0.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4919   -0.9901   -0.1586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8750   -1.7361   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6836   -1.5688    0.1454 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6465    1.0853   -2.5912 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997    0.4536    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3538    1.9231   -2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    1.2814    2.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9167   -1.4313   -1.9546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2407   -1.8516   -2.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2321   -2.9153   -1.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976    0.9353    0.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1722   -2.0102   -0.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6289   -2.2448    1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 24  1  0  0  0  0
  3 24  1  0  0  0  0
  4 24  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  7 35  1  0  0  0  0
  8 22  2  0  0  0  0
  9 19  1  0  0  0  0
  9 23  2  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
50895

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.34
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
18 -0.14
19 0.39
2 -0.34
20 -0.15
21 0.18
22 0.66
23 0.16
24 1.16
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.34
33 0.15
34 0.15
35 0.5
4 -0.34
5 -0.36
6 -0.17
7 -0.65
8 -0.57
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 7 8 22 anion
6 11 12 13 14 15 16 rings
6 9 18 19 20 21 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000C6CF00000001

> <PUBCHEM_MMFF94_ENERGY>
65.4909

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.713

> <PUBCHEM_SHAPE_FINGERPRINT>
10378564 45 11530475611355838104
10498660 4 10809340048773524294
10595046 47 18335426794153772524
11545043 162 18201716232486072880
11796584 16 18268711611008126960
11809386 21 18333729092122545539
12236239 1 18041002838526473229
12596602 18 18272366443767561176
12616971 3 17531539680737297604
12633257 1 16486972955002615013
12760667 363 18412261770651324315
12892183 10 17203049578406747060
13583140 156 17489012791182869920
1420 369 18411422812766089486
14211702 104 18408327700245124938
14216079 64 18412545444746534903
14251751 18 18342738520175370466
14347332 77 18410012152427655661
14420673 8 18126576621619764030
14848178 5 18407757023945945590
14866123 147 18411144602623861657
15042514 8 18340495491402848025
15183329 4 17676209065617729694
15188451 53 18412256237963080030
17857418 61 18409166618910859298
1813 80 18041002813188861980
193927 3 18335430087791762514
19784866 240 18040714783627703493
20028762 73 18411699881392009622
20626108 58 18408610253643502092
21033648 29 15769507451862685801
21637258 2 18260540134958294636
23559900 14 18340195375925304993
3004659 81 18113899385589607844
312425 54 17916311541362354042
316301 35 18340764965560010066
397830 11 18130211719400163584
463206 1 18267867357713825623
5104073 3 18202004334571214216
559249 180 18335136458701117389
59682541 52 14924488810915476698
59755656 215 18338234869636023095
59755656 520 18265895749341136221
76465 3 18334575733303593036
7970288 3 18261391186659714811

> <PUBCHEM_SHAPE_MULTIPOLES>
445.5
15.04
2.96
1.22
7.66
0.27
0.21
11.47
-2.57
-3.59
-0.14
1.48
0.12
-0.74

> <PUBCHEM_SHAPE_SELFOVERLAP>
946.859

> <PUBCHEM_SHAPE_VOLUME>
251.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$