54557080
  -OEChem-04262402563D

 25 25  0     0  0  0  0  0  0999 V2000
    1.5221   -1.5711    2.2683 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7409    1.9510   -0.2090 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -3.6376   -0.9114 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1172    1.3664    0.0927 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8156    0.5208   -0.3561 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9126    1.5741    1.6833 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3008    0.2676    0.0103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3623    2.6221   -0.6920 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695   -0.5240   -0.1978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2622   -1.3033   -0.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5193   -0.6833    0.3437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8401   -0.5748    0.8910 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.2913   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0066    0.1899    0.8874 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4323    1.0563   -1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3028    1.0054   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2355   -2.5507   -0.7761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3823   -1.3502    0.2849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.4532    1.4011 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6006    0.3441   -2.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6874    0.1520    1.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6501    1.6873   -2.1515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6657   -2.9952   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5586    2.1224    2.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2274    0.5568    0.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  2  3  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54557080

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 -0.17
11 0.42
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 0.18
17 -0.01
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
24 0.5
25 0.5
3 -0.14
4 1.51
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 6 acceptor
1 7 acceptor
1 8 acceptor
4 4 6 7 8 anion
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0340799800000001

> <PUBCHEM_MMFF94_ENERGY>
6.8656

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18272374118437113169
11640471 11 18261388974840591164
12500047 106 18272369815195620726
12633257 1 15140685782116662380
12788726 201 18194388120842493475
13538477 17 18264756826175053902
13965767 371 18118411643887559825
14123255 52 18410011035388349836
15209294 21 18188765180245190840
15534591 1 18263082266008405562
15775835 57 18334576862647935216
15906896 17 18262242243161756939
16945 1 17976257169017941038
1741750 31 18271811250076695866
18186145 218 18058461914812206197
20645477 56 18199759192352027636
20671657 1 18338804390309593678
21524375 3 18335428975442621125
21713013 43 13398335863973425225
2255824 54 17840594691202462063
23402539 116 18128251388303266247
23526113 38 16988577817826956094
23557571 272 17914340327409035654
23598291 2 18188470446388056466
23598294 1 18197487631061939443
266924 1 18117539924587935466
298252 57 18412270562032654498
633830 44 17702396056646995125
6442390 28 17914927338133597011
7364860 26 17910113508459536479
7808743 9 18340206409585381928
7832392 63 18336545010347622732
81228 2 18053954127808376519

> <PUBCHEM_SHAPE_MULTIPOLES>
335.83
7.03
3.15
1.51
1.25
1.67
-0.7
-6.13
-0.04
-3.01
0.69
0.43
0.45
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
651.175

> <PUBCHEM_SHAPE_VOLUME>
206.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$