68936377
  -OEChem-04232411413D

 41 42  0     0  0  0  0  0  0999 V2000
   -1.9479    1.5801   -1.1237 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8127   -3.4414   -0.5573 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2278   -3.2410   -0.8296 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2502    2.8671   -1.1911 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2250    3.5421   -0.7766 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234   -0.7465    0.7228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9741    1.6629    0.2577 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683   -0.2077   -0.6866 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5542    3.0847    1.2936 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    1.2787   -0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3326   -0.4225    1.1325 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182   -1.3039    1.1504 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1360   -1.3730    0.1579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3943   -0.7185    0.3837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8154    0.5268   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0819    0.6910    0.3857 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0495   -0.7494    0.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -1.3812    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0970   -2.6286   -0.4486 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -2.6368   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1274   -3.2605   -0.6658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5389   -0.7179    1.8701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6902    0.5192    0.1338 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1740    0.7245    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9845    2.4338   -0.9580 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7865    1.7550    0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9456    0.1923   -2.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2468    1.9707    0.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0234    0.2211    1.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1409   -4.2386   -1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0859   -1.4931    1.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2594   -1.0723    2.8658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1514    0.1817    1.9623 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2143    1.2948    0.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2657    0.5827   -0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6573    1.8698   -1.8374 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088    2.4743    1.2363 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967   -0.5133   -2.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3742    1.1937   -2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9603    0.1530   -2.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5163    3.2759    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 41  1  0  0  0  0
 10 28  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 29  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 21 30  1  0  0  0  0
 22 31  1  0  0  0  0
 22 32  1  0  0  0  0
 22 33  1  0  0  0  0
 23 24  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 26  2  3  0  0  0
 25 36  1  0  0  0  0
 26 28  1  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68936377

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.12
10 -0.57
11 0.31
12 -0.71
13 0.05
14 0.23
15 0.12
16 -0.09
17 -0.15
18 0.08
19 0.19
2 -0.18
20 0.18
21 -0.15
22 0.26
23 0.42
24 -0.06
25 0.96
26 -0.14
27 0.28
28 0.71
29 0.15
3 -0.19
30 0.15
37 0.15
4 -0.34
41 0.5
5 -0.34
6 -0.36
7 -0.34
8 -0.36
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 12 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 9 10 28 anion
5 11 12 14 15 16 rings
6 13 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
041BE2B900000001

> <PUBCHEM_MMFF94_ENERGY>
72.0765

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.739

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18202009866947643987
10411042 1 17188968454839255878
105312 117 18411134757693831214
12107183 9 18264473037202611834
12403259 118 17822296815949993813
12403259 415 18411426102753138678
12422481 6 17749392537913513124
13540713 4 18263657182015416499
13911987 19 18060414699662062049
14341114 328 16732990842196925056
14950920 106 15864355812915026960
21033648 29 18333455326227067447
21302155 148 18260550030368194652
21756936 100 18114177601097890386
21859007 373 18336541626198652404
23559900 14 18049158865621172747
23569914 2 17753856533394980581
2747138 104 18042986422328151555
2838139 119 18338228280459878166
5104073 3 18114467747481326347
6327066 14 18410002239205695901
7808743 9 18339356465537229258

> <PUBCHEM_SHAPE_MULTIPOLES>
518.84
15.78
4.23
1.31
10.38
0.83
0.1
-17.21
-1.77
-0.48
1.12
-0.34
-0.31
3.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
1086.903

> <PUBCHEM_SHAPE_VOLUME>
296.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$