1227530
  -OEChem-04182407123D

 38 40  0     0  0  0  0  0  0999 V2000
    6.5088   -1.4888    0.5975 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2400    3.8879   -0.3169 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5751    4.7832    0.7680 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4791    4.5773   -1.4007 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2262   -0.8882    0.2270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299   -2.6665    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2153   -3.7133   -0.0424 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8249   -3.1681   -1.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1833    1.0301    0.1044 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    2.4061   -0.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0304    1.3756   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4279    0.4304    0.2154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2724    2.6233   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0225    0.3058    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -0.8698   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940    1.1203    0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3495    1.2035   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8912    3.9701   -0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8847   -1.4722   -0.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7473    0.5181    0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9427   -0.7783    0.4369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9926   -0.0922    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249   -0.2514   -0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0416   -2.8286   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0244   -1.5452    0.0678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3527   -1.7126    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5313   -3.1106    0.1304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2712   -3.6459    0.2627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411   -1.4167   -0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3650    2.1289    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0388    2.0296   -0.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5610    1.0716    1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3996   -0.9885    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    0.6231   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1209   -0.9623   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4619   -3.6595    0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8950   -4.6510    0.3867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3266   -4.6232   -0.3915 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  3  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  3  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>
1227530

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0012BB0A00000001

> <PUBCHEM_MMFF94_ENERGY>
86.8007

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.732

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18409164450279409545
11963148 33 18409440385113286170
12107183 9 18341345435766174497
12166972 35 17676767660078518606
12342043 65 17917153797756221750
12422481 6 17418097585647597079
12623949 98 17917441920941484470
13540713 4 18128527168838773808
13690498 29 18200041625354775302
13785724 45 18341908389387140047
13911852 28 18412261748955065351
13955234 65 17836932570458313177
14866123 147 18124318208194467041
15042514 8 18339364054987449861
15352361 1 18410292540688268323
15927050 60 17187286206385163916
17492 89 18339078177732538342
18393751 57 17910934049646677168
18608769 82 18339925909908404906
19958102 18 17829035516711450453
21049683 271 18191028017566054188
21197605 99 18198623418316300398
21478907 32 18410293575701156881
22849339 104 17764045570309996398
23559900 14 17694493755689520114
24771750 20 17321274844956043949
3004659 81 17967810587000623522
3103668 31 18115300078459506973
314194 84 18199463440972655439
3421961 26 18195525011855028425
463206 1 18262240040054680243
5104073 3 18130785599417670826
5309563 4 18411418427314609063
613672 6 18266436824487256215
7399639 24 18270664447002322104
77188 2 18337389452200141805
7970288 3 18410291432486842939

> <PUBCHEM_SHAPE_MULTIPOLES>
522.84
14.91
5.92
0.83
8.78
4.97
0.12
-20.88
-1.56
2.59
1.16
-0.7
0.01
1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1141.01

> <PUBCHEM_SHAPE_VOLUME>
285.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$