70571135
  -OEChem-04242421573D

 43 44  0     0  0  0  0  0  0999 V2000
   -2.6301   -1.1080    3.2744 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.5626   -0.0788   -2.2585 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6102   -0.8370   -0.5105 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8653    1.1998   -0.5261 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5892   -1.8693    1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.9089   -0.2049 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7331   -2.6242   -1.4602 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3456    3.0901    1.3231 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0911   -1.8104    0.2109 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8125    1.2786    0.6472 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.1112    1.3583   -1.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9697    1.0080   -0.2379 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.6548    0.9464    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039    0.2724    0.1274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5233   -1.1670    0.8404 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8128   -1.1212    0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5144    0.2266    0.8972 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6725   -1.8410    0.4274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8081   -1.4286    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -0.5470   -0.3377 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6042    2.4022    0.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8366   -1.0463    1.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9967   -1.3705   -0.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0535   -0.6054    1.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2137   -0.9295   -1.1988 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9939   -1.8631   -0.3554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5430   -0.0756   -0.8938 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    4.3328   -0.2218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6293    4.7012   -1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8185   -3.4022   -1.9762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    0.7632    1.2395 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6701   -2.9281    0.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2100   -1.6746   -1.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8593   -0.3055    1.7095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3408   -0.8936   -2.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2417    4.6850    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4241    4.7920   -0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4072    4.3384   -2.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5701    4.2319   -0.8712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    5.7849   -1.2147 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -2.7471   -2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1576   -4.1212   -1.2247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4591   -3.9500   -2.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 27  1  0  0  0  0
  3 27  1  0  0  0  0
  4 27  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  1  0  0  0  0
  6 28  1  0  0  0  0
  7 26  1  0  0  0  0
  7 30  1  0  0  0  0
  8 21  2  0  0  0  0
  9 26  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 27  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 33  1  0  0  0  0
 24 34  1  0  0  0  0
 25 35  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  0  0  0  0
 28 37  1  0  0  0  0
 29 38  1  0  0  0  0
 29 39  1  0  0  0  0
 29 40  1  0  0  0  0
 30 41  1  0  0  0  0
 30 42  1  0  0  0  0
 30 43  1  0  0  0  0
M  CHG  2  10  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
70571135

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 -0.52
11 -0.52
12 0.91
13 0.09
14 0.13
15 0.08
16 0.09
17 -0.15
18 -0.15
19 0.08
2 -0.34
20 -0.14
21 0.63
22 0.18
23 -0.15
24 -0.15
25 -0.15
26 0.63
27 1.16
28 0.28
3 -0.34
30 0.28
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.34
5 -0.17
6 -0.43
7 -0.43
8 -0.57
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 acceptor
1 10 anion
1 11 acceptor
1 5 acceptor
1 8 acceptor
1 9 acceptor
6 13 14 15 16 17 18 rings
6 19 20 22 23 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
0434D47F00000001

> <PUBCHEM_MMFF94_ENERGY>
93.9997

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.681

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18260270720582209970
116883 192 18338802204698240854
12788726 201 17971751077702650491
13402501 40 18115014312092860333
13782708 43 17822306703160733347
14289585 56 18198051496280933767
14341114 328 12829491437363160231
14347329 18 16660917760971067589
15003188 100 18262788705399652527
15081414 286 18337685199167904760
15183329 4 18060139817233310271
15210252 30 17894916260614858268
15420108 30 17695602428187282800
15806764 133 17969520353731271755
17349148 13 16702310061446469183
1813 80 18129960978666272694
18335252 114 18341038633219905389
20554085 129 16515945027341156475
20567600 299 18194960974916477293
21033648 29 17968656137544282547
21285901 2 18341892948794795878
21860390 5 18339359789583720189
221357 26 18409159987950586637
22224240 67 8574417721447931663
22289505 5 18408602586942008748
23536364 44 18118396242065544143
340366 18 18272928349659522231
437795 70 18195242222681622549
4394409 98 17466822650266518324
5081480 168 18196681620350652701
59682541 52 18272080583239279903
70251023 43 18199474260069711606

> <PUBCHEM_SHAPE_MULTIPOLES>
551.37
12.03
4.46
1.9
9.35
6.47
-0.61
-5.77
5.5
-4.4
1.41
1.51
-0.87
2.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1175.352

> <PUBCHEM_SHAPE_VOLUME>
310.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$