21275801
  -OEChem-04182420173D

 19 19  0     0  0  0  0  0  0999 V2000
   -0.5210    2.5919    0.1544 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.9340   -0.3917   -0.6180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.1843   -0.2132 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.6695   -0.2055   -0.3502 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7940   -0.3542   -1.6518 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6438   -1.3667    0.6935 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.6362    1.1798    0.3902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5635   -0.1152    0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -0.0676    0.8271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    1.0402    0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2014   -1.3556    0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283    0.9550   -0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5526   -1.4408    0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -0.2855   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1554    0.8507    1.3570 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -0.8909    1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6583   -2.2649    0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866    1.8551   -0.4402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -2.4140    0.1036 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
  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  CHG  2   5  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
21275801

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
7
6
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
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
3 1.37
4 -0.55
5 -1.03
6 -1.03
7 -1.03
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>
0144A49900000001

> <PUBCHEM_MMFF94_ENERGY>
33.4656

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.414

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 18410019857113785501
12032990 46 18411138069514451891
12932764 1 18337122193727717506
14911166 2 18336255817520474431
14993402 34 18408599271527819583
18186145 218 18412549790646380840
187816 3 18333449841933755539
20279233 1 18202004343567018050
20645476 183 17530681039549876907
20645477 70 17704358745179719974
20871999 31 18408881815877846021
21029758 11 18341887520193919553
21119208 17 17603583023804419655
21524375 3 17467357724837559048
22213442 358 18268709596372936153
228727 97 18113901533004768785
23402539 116 18341040827088135949
23557571 272 18272651234179903688
23559900 14 18410007758786810144
2748010 2 17974278031060672675
5374978 207 18410283723004008192
537710 114 18259987080477803941
7364860 26 18055067933092621097
8030462 33 18114474387701309690
81228 2 18339656533137694713
9709674 26 18340772537714401510

> <PUBCHEM_SHAPE_MULTIPOLES>
272.23
8.05
1.81
0.92
1.83
1.05
-0.21
-2.02
-2.16
-0.26
0.23
0.59
-0.12
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
530.317

> <PUBCHEM_SHAPE_VOLUME>
167

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$