45082511
  -OEChem-04252422333D

 19 19  0     1  0  0  0  0  0999 V2000
   -1.3428   -1.5172   -0.5273 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6027    0.2669    0.4768 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416   -0.5468    0.8608 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5521    1.1923   -0.5604 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0853    0.8394   -0.5028 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077   -0.1041    0.3004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4522    0.2988   -0.5670 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4363   -1.5111   -0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    0.8082    0.5948 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439    0.2735    0.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4486    0.0004    1.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9174    0.5863   -1.5156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9724   -1.7307   -1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6955   -2.2731    0.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0779    1.7662   -0.0793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    1.9005    0.5624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903    0.5240    1.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1263    0.6156    1.2183 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8901   -0.3159    0.7638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 10  1  0  0  0  0
  3 19  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45082511

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
12
7
9
3
6
1
5
11
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.46
10 0.66
15 0.36
18 0.4
19 0.5
2 -0.68
3 -0.65
4 -0.57
5 -0.9
6 0.33
7 0.5
8 0.23
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02AFE78F00000002

> <PUBCHEM_MMFF94_ENERGY>
10.9827

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18259989262416122781
11062470 55 8070023363527772873
12932764 1 17967523588959474076
14325111 11 18411983563559040041
14390081 3 17346876732668779881
15775835 57 18336831982450169764
16945 1 18410568453254738046
20653085 51 14979966869191795811
21028194 46 18131068199522461265
21040471 1 18272368659232317406
21293036 1 10807923877854912377
23235685 24 18343299258315456265
23552423 10 18261100907437578598
29004967 10 15936403451044358252
3248919 1 18130498708386615302
369184 2 17385434436380250979
5084963 1 18263061327789558414
528862 383 18265609879810593131

> <PUBCHEM_SHAPE_MULTIPOLES>
187.06
4.43
1.43
0.83
0.3
0.55
0.01
-1.17
0.92
0.2
-0.16
-0.06
-0.04
-0.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
357.693

> <PUBCHEM_SHAPE_VOLUME>
115.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$