43190096
  -OEChem-04262403393D

 28 29  0     1  0  0  0  0  0999 V2000
   -3.8189   -2.3693   -0.0034 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1556    2.2059   -0.3433 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6776   -0.5916    0.5315 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1647    2.1929    0.0261 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8607    0.1142   -0.4424 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6134   -0.0279   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0190   -0.8309    0.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630    1.2253    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0837    1.6254   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157   -1.1535   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0140   -2.0233   -0.9382 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9780   -1.0630    1.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076    1.4109    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7822   -0.9931    0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3230    0.2780    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0655   -0.1406   -1.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.0739    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4001    0.0413   -0.5296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3312    3.1779    0.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9902   -2.1292   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -2.9263   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4012   -1.8453   -1.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0305   -2.2389   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6810   -1.9312    1.7767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145   -0.1905    1.8396 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9949   -1.2419    0.8115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9214    2.3913    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3872    0.3921    0.4816 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  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43190096

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
3
8
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
13 -0.15
14 0.18
15 -0.15
17 0.36
19 0.37
2 -0.57
20 0.15
27 0.15
28 0.15
3 -0.9
4 -0.55
5 0.47
6 -0.14
7 0.27
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 cation
1 3 donor
1 4 donor
3 7 11 12 hydrophobe
5 4 5 6 8 9 rings
6 6 8 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0293075000000001

> <PUBCHEM_MMFF94_ENERGY>
30.3666

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.609

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18051133888977587487
11132069 177 18339921489743621962
11769659 78 18335699476946689035
11806522 49 18334855073581116298
12251169 10 18341055125145099065
12553582 1 18335707091728980826
13140716 1 18411702084408831161
14178342 30 18341046298776582194
14576447 43 17624126505717825239
15375462 189 17968376749631709314
15442244 35 18411423908009136569
15536298 74 18341614853968143136
16945 1 18265900155211995597
17804303 29 18271530779869157320
20559304 39 18268994361104762901
20645477 70 18265046015488268671
20871998 184 18202278061415976671
20871998 22 18413111641040915998
21501502 16 18338523035734145077
21501925 9 18339917207582138994
23184049 29 18410012152058390351
232386 152 18409174285432582350
2334 1 18338519758626508581
23366157 5 18040999604621736852
23463225 33 18411140246588039277
23552423 10 18190468336082166845
23557571 272 18056482751649740358
23559900 14 18126005967075255950
2748010 2 18410289233368174269
43471831 8 17977099394555662792
5493415 88 18410005550582854265
5902787 121 18334571339377898098
7364860 26 18270120239890476232
81228 2 18121788222853257992

> <PUBCHEM_SHAPE_MULTIPOLES>
294.73
6.61
2.55
0.82
1.02
0.22
0.06
-4.3
1.07
-0.32
-0.26
0.57
-0.21
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
615.397

> <PUBCHEM_SHAPE_VOLUME>
170.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$