55168309
  -OEChem-04242403403D

 28 28  0     0  0  0  0  0  0999 V2000
    1.6668    2.2612   -1.4042 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5245   -2.2829    0.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    2.3547    0.3417 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994    0.8343    2.0049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1233   -0.2100   -0.4106 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.9745   -0.3562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1633   -0.9096   -0.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8071    0.1895   -0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7603   -1.2179   -0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5164   -0.1662   -0.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7222   -1.9169   -1.4472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363    0.5299   -0.3548 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1331   -1.2187    0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3069    0.8976   -0.5705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1263    1.1234    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022   -1.1759    0.7401 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -0.0670    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2409    0.5947   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9595   -2.2184   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -2.8101   -0.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5639   -1.5243   -2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309   -0.3539   -0.6034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2817    1.2308   -1.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7214    0.9983    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6197   -2.0972    0.8649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0053   -1.9840    1.2589 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2737    0.0148    0.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    2.9994    0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3 15  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  2  0  0  0  0
 13 25  1  0  0  0  0
 16 17  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55168309

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.12
11 0.14
12 0.14
13 -0.15
14 0.49
15 0.71
16 -0.15
17 0.16
18 0.37
2 -0.57
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.55
6 -0.62
7 -0.12
8 -0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
3 3 4 15 anion
6 6 10 13 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0349CD3500000003

> <PUBCHEM_MMFF94_ENERGY>
48.5103

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.727

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342449387583395935
12670545 47 15357986688913991047
14144814 61 18334575750425264450
15442244 35 18337106757631229090
15775835 57 18341618083509191345
17492 89 18412543223362784983
17802600 8 18343014480366821168
18186145 218 18259977184741532222
18219364 16 17313377954733909438
192875 21 18410565180632330141
200 152 18339912827027026087
20279233 1 15647052659854213346
20715895 44 18120930604253669485
21524375 3 18342460283830847747
23402539 116 17988912380201959295
23557571 272 17489308641420284943
23559900 14 17917986196719480504
2748010 2 17472986099063239420
474 4 18260548926450563282
537710 114 18343866628249330041
6992083 37 18336267851459688044
74978 22 18187932840920149462
77492 1 18411699898238718186
9981440 41 17542782462072823360

> <PUBCHEM_SHAPE_MULTIPOLES>
324.15
7.16
2.23
1.22
1.75
0.36
0.13
0.35
-0.09
-0.3
-0.37
-0.5
0.22
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.409

> <PUBCHEM_SHAPE_VOLUME>
187.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$