25102716
  -OEChem-04162406503D

 54 57  0     1  0  0  0  0  0999 V2000
    1.3161   -4.3085   -0.3215 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -3.8367   -0.0837 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683    1.3104   -1.7350 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8381    0.2013    1.9042 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    1.0095   -3.1428 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193    2.6224   -1.2528 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    3.7500    1.8564 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2880    4.3122    1.2294 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797    0.8545   -1.0146 N   0  0  1  0  0  0  0  0  0  0  0  0
    0.8731    0.6087   -1.9584 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0771    1.5443    0.2868 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5344    1.9579   -2.2996 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0590    2.6625    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7110    2.8608   -1.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7763   -0.5223   -1.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4499    0.5322    1.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8327    0.1334   -0.9687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2275   -1.7609   -1.1516 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1527   -0.3195   -1.3824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2675    3.6670    1.0902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5469   -0.0873    2.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7911    0.2264    1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    0.5515   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7432   -1.2156   -1.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0550   -2.7965   -0.7175 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9802   -1.3550   -0.9483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2027   -1.0125    3.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1353   -0.6989    2.5819 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -2.5936   -0.6159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089   -0.3797    0.5863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5866   -2.1467   -0.7057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1384   -1.3183    3.3357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5195   -1.7287    0.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4207   -2.7244    0.8923 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4843    0.2120   -2.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8438    2.0106    0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8783    2.4979   -2.9967 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4778    1.8360   -2.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693    3.7140   -1.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1575   -1.9219   -1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311    0.6247   -1.6142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939    0.7221    1.0624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8545    1.5951    0.2673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0306   -1.5555   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0502   -1.1788   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9792   -1.4946    3.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -0.9304    2.7685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3320   -0.0419    1.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5095   -3.1944   -0.9840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4065   -2.0376    4.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588    4.4110    2.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442   -2.8281    0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9391   -3.7055    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772   -2.4188    1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  3 17  1  0  0  0  0
  4 21  1  0  0  0  0
  7 20  1  0  0  0  0
  7 51  1  0  0  0  0
  8 20  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 14 39  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  2  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  1  0  0  0  0
 18 40  1  0  0  0  0
 19 26  2  0  0  0  0
 19 41  1  0  0  0  0
 21 27  2  0  0  0  0
 22 28  1  0  0  0  0
 22 42  1  0  0  0  0
 23 30  1  0  0  0  0
 23 43  1  0  0  0  0
 24 31  2  0  0  0  0
 24 44  1  0  0  0  0
 25 29  2  0  0  0  0
 26 29  1  0  0  0  0
 26 45  1  0  0  0  0
 27 32  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 30 33  2  0  0  0  0
 30 48  1  0  0  0  0
 31 33  1  0  0  0  0
 31 49  1  0  0  0  0
 32 50  1  0  0  0  0
 33 34  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25102716

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
47
1 -0.18
10 0.5
11 0.64
12 0.14
13 -0.12
14 -0.29
15 -0.14
16 -0.14
17 -0.01
18 -0.15
19 -0.15
2 -0.18
20 0.71
21 0.19
22 -0.15
23 -0.15
24 -0.15
25 0.18
26 -0.15
27 -0.15
28 -0.15
29 0.18
3 1.45
30 -0.15
31 -0.15
32 -0.15
33 -0.14
34 0.14
39 0.15
4 -0.19
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.65
50 0.15
51 0.5
6 -0.65
7 -0.65
8 -0.57
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 20 anion
6 15 18 19 25 26 29 rings
6 16 21 22 27 28 32 rings
6 17 23 24 30 31 33 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
017F097C00000003

> <PUBCHEM_MMFF94_ENERGY>
88.0119

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.745

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 14812694523079266963
11578080 2 17988072292756597913
11828532 37 14858952682620536507
12156800 1 15967610567637509283
12597179 24 17389117938173480116
12788726 201 17335605419829051732
14863182 85 16661750258634515803
15238133 3 15983448264211263331
17909252 39 18263658418559614619
19315092 285 17916026944419692191
20600515 1 17829859089438254932
20775438 99 17826230989083299787
23419403 2 17753647755371584216
23559900 14 18261108587165840517
35225 105 16604290570845798255
394222 165 17272587275839460052
463206 1 18337125474788163939
469060 322 18195265325247806662
513532 50 17969779868672449803
563151 248 17616227609815055728
57527295 17 18193025739856543193
6287921 2 18266174127076148927
70251023 43 18187091663180679827

> <PUBCHEM_SHAPE_MULTIPOLES>
671.56
7.27
4.99
3
6.6
1.28
-1.64
-7.92
1.11
-3.32
-0.44
-0.63
0.56
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1435.92

> <PUBCHEM_SHAPE_VOLUME>
375.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$