21554179
  -OEChem-04232418363D

 35 36  0     1  0  0  0  0  0999 V2000
   -0.7918    1.6599   -1.8871 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4639    0.4204    0.4941 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5574    1.6154    0.7655 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4143    1.1987    0.7542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    0.8539    1.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2221   -0.0638    0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3572   -0.1428    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6375   -0.8473   -0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1368   -0.9046   -0.6912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8791   -0.2602    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8948   -0.5570    0.0598 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3775   -0.7163    0.0604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0953    0.5089   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2758   -1.1776    0.9199 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2917    0.3605   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110   -1.3262    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570   -1.1842   -1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1120    0.5623    0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8504    1.7501    1.5948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4590    1.8601   -0.1204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8893    0.4400    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3739    1.7838    1.0635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2667    0.1926    0.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2237   -0.6949    1.3798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9603   -0.3905   -1.6356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0399   -1.8666   -0.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6823   -1.6058   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6504   -1.4675    0.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8710   -1.7850    1.5978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.9609   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5645   -2.0455    1.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8701   -0.4076   -2.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0185   -1.4391   -1.2004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4307   -2.0756   -1.6491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9151    1.2501    0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 35  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21554179

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
22
23
13
12
11
14
5
16
7
9
2
18
21
8
6
15
10
3
17
19
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.03
11 -0.14
12 0.2
13 0.18
14 -0.15
15 -0.15
16 -0.15
18 0.66
2 -0.65
27 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
35 0.5
5 0.14
7 -0.17
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 18 anion
6 10 11 13 14 15 16 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0148E40300000001

> <PUBCHEM_MMFF94_ENERGY>
37.171

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18186802486773446774
11287383 113 17917994992137568059
11370993 70 17775288257024580183
11401426 45 17967527986995578503
11543360 7 17703789249184403627
12107183 9 17267802970076703915
12236239 1 18411699873012272387
124424 183 15574432137480079689
12633257 1 18115855451747499208
12670546 56 18201436948190245321
12916748 109 18343309162631509811
13140716 1 17532101668396076216
13167823 11 17917992758928881599
13583140 156 16702294684988704895
13675066 3 18335992999459593881
13760787 19 16917065568402452046
13760787 5 17168150026583701470
13862211 1 17603581941372603259
14251764 18 18408878539392578418
14289901 80 17775283876094419842
14341114 176 17775293750292434843
14787075 74 18340766039170147288
15048467 5 17988924478639496257
15209294 21 18410013191509398793
15239154 128 18131915948757520881
15848702 151 18272934903594362582
16945 1 17603589620916384254
17349148 13 16805323279639575407
17834072 33 17989204862726084071
1813 80 18040446464093597141
18186145 218 18410572864486857230
19026448 4 17775570822917331942
19026448 5 17846497019458662230
200 152 18114178645096494655
20279233 1 15864074252339443211
20645476 183 16200144435049751676
20645477 70 17131561539860882878
22854114 59 18261109664432439296
23175994 123 16588029000503740245
23402539 116 17917706911796321413
23536379 177 17703793591644285746
23559900 14 17346042160441416134
23569914 2 17053531368222468584
26918003 58 15357696387763624073
296302 2 17418096520405529351
314173 85 17967818232042443269
3472631 163 17774166691552219865
34797466 226 17203055191327895685
3545911 37 17847064389207504056
3759504 43 15985098647674394828
4072396 5 16878211013525303563
4214541 1 17917433099030678363
465052 167 15574725698046355859
474 4 18336546143802679712
5104073 3 18131072614833770963
5374978 207 17022902363417464500
542803 24 16702024162653125539
633830 44 18412827975446196582
69090 78 18412259562463368166
7495541 125 16415191321414691771
77779 3 17918276441476246243
8272917 22 17346045480614549454
9971528 1 18335989700919533604
9981440 41 17329708137948798033

> <PUBCHEM_SHAPE_MULTIPOLES>
360.56
10.57
1.47
1.3
0.3
0.35
-0.18
0.11
1.54
0.11
-0.19
-0.01
0.26
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.116

> <PUBCHEM_SHAPE_VOLUME>
205.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$