21275802
  -OEChem-04252408593D

 21 21  0     0  0  0  0  0  0999 V2000
   -0.5165    2.5855    0.1449 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -0.3802   -0.5835 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2710   -0.1961   -0.3018 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6583   -0.2127   -0.4193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.3380    0.7986 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.1802    0.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045   -0.3377   -1.6034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5612   -0.1241    0.4304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8934   -0.0834    0.7715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2766    1.0358    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2026   -1.3628    0.4136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6334    0.9570   -0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5592   -1.4416    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2745   -0.2818   -0.1985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1674    0.8292    1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -0.9139    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6581   -2.2757    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1932    1.8606   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -2.4136    0.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5233   -1.5602    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4853    1.4736    0.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21275802

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
14
9
18
8
3
11
10
16
7
4
17
13
2
12
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
17 0.15
18 0.15
19 0.15
2 -0.18
20 0.5
21 0.5
3 1.51
4 -0.55
5 -0.77
6 -0.77
7 -0.7
8 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
1 7 acceptor
4 3 5 6 7 anion
6 8 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0144A49A00000001

> <PUBCHEM_MMFF94_ENERGY>
-5.6888

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.407

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18410019857103235981
12032990 46 18411420643981684787
12932764 1 18337119994688631202
14911166 2 18336538392003538127
14993402 34 18408318896031075215
18186145 218 18412547591580953248
187816 3 18333450941455932779
20279233 1 18202284719032094442
20645476 183 17603305985808883907
20645477 70 17632865200617371166
20871999 31 18408882915373643069
21029758 11 18342168995181186201
21524375 3 17467355525787929712
22213442 358 18268991071365471049
228727 97 18113901532978388505
23402539 116 18341040827098685477
23557571 272 18272650138957968480
23559900 14 18410289233763507768
2748010 2 17974278031060672651
5374978 207 18410283718687935384
537710 114 18260268555449239845
7364860 26 18055067933113713585
8030462 33 18114473288173857674
81228 2 18339656528884918921

> <PUBCHEM_SHAPE_MULTIPOLES>
272.23
8.08
1.8
0.92
1.89
1.05
-0.18
-2.01
-2.14
-0.29
0.24
0.66
-0.11
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
528

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$