1227531
  -OEChem-05072407503D

 38 40  0     0  0  0  0  0  0999 V2000
    6.5009   -1.4810    0.6066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    3.8867   -0.3184 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5928    4.7811    0.7751 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    4.5833   -1.3940 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2313   -0.8859    0.2147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -2.6720    0.1746 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2119   -3.7076   -0.0487 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8255   -3.1559   -1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747    1.0341    0.1032 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012    2.4098   -0.0313 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395    1.3756   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199    0.4356    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2831    2.6253   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0296    0.3090    0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6257   -0.8635   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4833    1.1249    0.8095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3581    1.2009   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9040    3.9713   -0.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -1.4655   -0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.5229    0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343   -0.7722    0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9997   -0.0971    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -0.2548   -0.0395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0390   -2.8201   -0.6629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9899   -1.5244    0.0606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3356   -1.7465    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4876   -3.1482    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2150   -3.6658    0.2478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -1.4099   -0.7728 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3524    2.1326    1.1961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0486    2.0261   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    1.0760    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4029   -0.9899    0.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9708    0.6192   -0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1221   -1.0088   -0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4092   -3.7110    0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8188   -4.6661    0.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255   -4.6164   -0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 18  1  0  0  0  0
  5 14  2  0  0  0  0
  6 25  1  0  0  0  0
  6 28  1  0  0  0  0
  7 24  1  0  0  0  0
  7 38  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  2  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 31  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 32  1  0  0  0  0
 22 23  2  0  0  0  0
 22 33  1  0  0  0  0
 23 25  1  0  0  0  0
 23 34  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 26 35  1  0  0  0  0
 27 28  2  0  0  0  0
 27 36  1  0  0  0  0
 28 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1227531

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.51
11 0.03
12 0.12
13 0.37
14 0.62
15 -0.15
16 -0.15
17 -0.15
18 1.08
19 0.09
2 -0.34
20 -0.15
21 0.18
22 -0.15
23 -0.11
24 0.63
25 0.09
26 -0.15
27 -0.15
28 -0.01
29 0.15
3 -0.34
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.5
4 -0.34
5 -0.57
6 -0.28
7 -0.65
8 -0.57
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 10 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 7 8 24 anion
5 6 25 26 27 28 rings
5 9 10 11 13 14 rings
6 12 15 16 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0012BB0B00000001

> <PUBCHEM_MMFF94_ENERGY>
82.9914

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18409165549827915105
11963148 33 18409440385134385194
12107183 9 18341345440066397057
12166972 35 17676767660126023854
12342043 65 17917154897262581278
12422481 6 17418097589937289615
12623949 98 17917441920941490966
13540713 4 18128527173133754096
13690498 29 18200041625354762310
13785724 45 18341908389387146535
13911852 28 18412260649453993583
13955234 65 17836932570458313177
14866123 147 18124599683171177697
15042514 8 18339364054992724605
15352361 1 18410292540672444067
15927050 60 17187286210696013932
17492 89 18339078177732538342
18393751 57 17910652574685784264
18608769 82 18339925914203378698
19958102 18 17829035521011692509
21049683 271 18191028017555504692
21197605 99 18198623418326849902
21478907 32 18410293575701156881
22849339 104 17764045570304721646
23424784 1240 18272093760204776998
23559900 14 17694775230660956018
24771750 20 17321274844950769197
3004659 81 17967810587011179514
3103668 31 18115300078459506965
314194 84 18199463440972655439
3421961 26 18195243541173285065
463206 1 18262240040054686747
5104073 3 18130785599417677306
5309563 4 18411418427340995839
613672 6 18266436824481981463
7399639 24 18270945926274006560
77188 2 18337389452200141813
7970288 3 18410291436781803747

> <PUBCHEM_SHAPE_MULTIPOLES>
522.84
14.82
5.93
0.84
8.35
4.96
0.12
-20.74
-1.65
2.7
1.15
-0.71
0.01
1.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
1140.55

> <PUBCHEM_SHAPE_VOLUME>
285.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$