22206
  -OEChem-04232421413D

 31 31  0     0  0  0  0  0  0999 V2000
    2.2545   -3.5909    0.0008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.9041   -0.9110    0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332    0.2513   -0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0875   -2.1478    0.0023 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2019    1.3565   -0.0058 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1880   -0.9878   -0.0012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6819    0.3147    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751   -0.0327    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3359    1.1278    1.2526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464    1.1274   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230   -0.9362    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4720    0.1481   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5749    2.6412   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4292   -2.0957    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6252    3.7350    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4402   -0.6248    0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7978    0.8688    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4437   -0.6265   -0.8775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    1.5961    1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3892    0.5076    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0512    1.9496    1.3816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4133    0.5072   -2.1570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0582    1.9534   -1.3755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563    1.5885   -1.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813   -1.8052    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9524    2.7615   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9302    2.7545    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2121    1.2742   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2553    3.6600    0.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785    3.6695   -0.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1503    4.7210    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 25  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  2  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  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
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22206

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
28
32
15
29
31
23
33
19
18
17
4
6
13
9
26
30
5
16
22
12
14
8
24
27
11
7
10
3
21
2
25

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.18
11 0.72
12 0.72
13 0.37
14 0.8
2 -0.87
25 0.4
28 0.4
3 -0.62
4 -0.62
5 -0.87
6 -0.62
7 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 donor
1 5 donor
4 2 3 4 11 cation
4 3 5 6 12 cation
4 7 8 9 10 hydrophobe
6 3 4 6 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
9

> <PUBCHEM_CONFORMER_ID>
000056BE00000001

> <PUBCHEM_MMFF94_ENERGY>
43.6159

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.488

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410292549035168220
14250199 8 18412258415986239925
14648413 74 18408323276386254755
14817 1 9101151264983075792
15042514 8 17111850925706619890
15775835 57 18118683459456383069
16945 1 18410575054672375239
1741750 31 17908706472884012136
17841504 4 18264774259694994387
20510252 161 17620763116337171272
20559304 39 18340770351369631027
20671657 1 18412270540283310070
20671657 53 18125439709369255935
20711985 344 17183615499457830682
21041028 32 17833285124614990273
21130352 189 18049717425742925167
21524375 3 18118961636129766896
21639500 275 18410000031782000637
2255824 54 18413393128744162494
2748010 2 18119541082804697782
3071541 12 18412269441040648998
3091708 16 9256585534767602898
31174 14 18335147449353525409
4175511 71 18052270496026850538
458136 41 18265633132794954817
68521 5 17618506480675640878
6992083 37 17697046829482410057
7364860 26 18411419501182741350
81228 2 17255399319616702338

> <PUBCHEM_SHAPE_MULTIPOLES>
285.66
5.28
4.13
0.82
4.54
1.75
0
0.06
0
-6.11
-0.01
0.55
0.21
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
562.468

> <PUBCHEM_SHAPE_VOLUME>
169.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$