1641
  -OEChem-05082404223D

 28 28  0     1  0  0  0  0  0999 V2000
    4.7030   -0.7301    0.4368 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9591   -1.3653   -0.0005 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400   -2.2702   -0.7775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7888   -0.7331    1.2255 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6736   -2.0286    0.3476 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    2.3687    0.3460 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8914    1.1942   -0.5762 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7671    0.0492   -1.1101 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5282    0.7069   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5257    1.9078    0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.6388   -1.3768 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.3477    0.9636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7110    0.1914   -1.1415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872   -0.0997    1.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0993   -0.1778    0.1465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8296    1.9486   -1.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3237   -0.3447   -2.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605    0.4107   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5763    1.2965    1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9179    2.7831    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1164    0.9227   -2.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2118    0.3718    1.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5113    1.5737    0.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    2.8537   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4108    0.1351   -1.9714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4748   -0.3887    2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3089   -3.1308   -0.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082   -1.2983    1.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4 28  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 25  1  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1641

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
10
7
8
5
2
6
9
3
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.27
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.18
2 1.24
21 0.15
22 0.15
23 0.36
24 0.36
25 0.15
26 0.15
27 0.5
28 0.5
3 -0.77
4 -0.77
5 -0.7
6 -0.99
7 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
4 2 3 4 5 anion
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000066900000001

> <PUBCHEM_MMFF94_ENERGY>
0.8593

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.556

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17824236375752319549
11769659 78 18334005108338448790
124424 183 17417521398757572680
12500047 106 18269267963665103728
13538477 17 18261399922670427021
14289901 80 18341042008705354440
14617773 55 18189067523676494092
15279307 12 18189333468114649346
15906896 17 18261965050715313649
16752209 62 18334564755388186047
16945 1 18343026600721949269
19049666 15 17416420761468446748
19422 9 17822587056960087192
20279233 1 17418090975682066572
20361792 2 18196369445211330975
21501502 16 18338240461404309156
22112679 90 18114473300774234988
232386 152 18335706061200106300
23402539 116 18200863012000936941
23526113 38 17202481091971345444
23559900 14 18129658575046936906
23598291 2 17894642435037627052
2748010 2 16888341664761295804
276578 36 17981616970038224169
427121 178 17554082890527331057
568465 68 17132119082313236950
6992083 37 18041565732666204748
77492 1 17894635846420676892
81228 2 18341335569509117145

> <PUBCHEM_SHAPE_MULTIPOLES>
291.82
6.11
2.03
1.27
4.64
0.22
0.1
1.56
-0.63
-2.61
-0.11
0.14
-0.08
-0.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.301

> <PUBCHEM_SHAPE_VOLUME>
176.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$