28468335
  -OEChem-05132414463D

 19 20  0     1  0  0  0  0  0999 V2000
   -3.9009   -0.9769    0.1043 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5324    0.2408    0.1914 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4665    1.3323   -0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7644   -1.9528   -0.7095 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.0000    0.3298 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0347   -0.4245    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1298    0.9487   -0.0493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3110    0.2350    0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2011   -1.0417    0.2233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9779    1.7528   -0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -0.2494    0.0464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2291    1.1356   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5498   -1.4070    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767    2.2856   -0.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2774   -2.1098    0.3997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8893    2.8195   -0.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1783   -2.7827   -0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7222   -2.2725   -0.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1210    1.7430   -0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28468335

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.18
10 -0.15
11 0.18
12 -0.15
14 0.37
15 0.15
16 0.15
17 0.36
18 0.36
19 0.15
2 -0.57
3 -0.55
4 -0.99
5 0.47
6 -0.14
7 0.12
8 0.57
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
01B2646F00000001

> <PUBCHEM_MMFF94_ENERGY>
28.4107

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.535

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18339926033977257139
12032990 46 18336270119202530739
12524768 44 18338517413368545719
12897270 3 18410290319741484565
12932764 1 16844996953504530097
13380535 21 18268722605628610512
13380535 76 18409165545253580882
14252887 29 18339655515710428499
14325111 11 18409446951373476273
15219456 202 18270681961155956542
16945 1 18411139164224632045
17844478 74 18187091650221639217
17990270 104 18339080393439589502
193761 8 17976817588902919379
19973954 147 18339081462823155661
20201158 50 18408322207044951411
20588541 1 18410296955592700387
20645477 70 18341888542417365247
20871998 184 18343580733439853807
20871998 22 18411428288897013903
21501502 16 18338518512959327290
23402539 116 18335688481730457447
23402655 69 18266438938123213589
23463225 33 18334292080567271752
23552423 10 18188214186731291015
23559900 14 17476639781437342598
2748010 2 18266176128145462269
369184 2 16805318868692468152
5084963 1 18413388739324437953
528886 8 18339356473842424530
8809292 202 18041845146079809787

> <PUBCHEM_SHAPE_MULTIPOLES>
232.99
4.95
1.74
0.66
1.13
0.08
0.02
-1.1
-0.17
0.06
0.22
-0.02
-0.08
0.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
498.663

> <PUBCHEM_SHAPE_VOLUME>
131.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$