703530
  -OEChem-04232411253D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.4696    1.7648    0.8219 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351   -0.2304    0.0957 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3311   -1.6162    0.7051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4492   -0.3253   -0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1333    0.1327    0.3747 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9180    0.2113   -0.8237 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8786    1.6680   -0.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    0.2052    0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7487   -0.6566    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2196   -1.1536   -0.1852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9211   -0.5511    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3488    0.1234   -1.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8091    2.0199    0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268    2.3212   -1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9275    0.0741   -1.6525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8969    0.9151   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278    0.5636    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8556   -1.5182   -1.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9740   -1.8968    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3108   -1.0886   -0.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -0.7847    0.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
703530

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.46
15 0.36
2 -0.65
21 0.5
3 -0.57
4 -0.9
5 0.5
6 0.33
7 0.23
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
3 2 3 9 anion
5 1 4 5 6 7 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>
000ABC2A00000001

> <PUBCHEM_MMFF94_ENERGY>
9.2236

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.576

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 17704072906151959999
10857977 72 17704067391566926155
12423570 1 16015823580989755512
12932764 1 18336557109281045029
14128692 85 18410296929880749949
16945 1 18186809088180307173
18185500 45 18337115570355357955
20201158 50 18113899368526088715
20645477 70 18269273637897475655
20653091 64 18341056323346100553
21028194 46 8574423240575378407
23552333 60 18270973447886154505
23552423 10 18335707190887502109
29004967 10 17822016376039191808
528862 383 18191576665262029216
75552 356 18271528589604712961

> <PUBCHEM_SHAPE_MULTIPOLES>
192.93
3.95
1.69
0.89
1.66
0.52
0.02
-1.7
-0.07
-0.12
-0.31
-0.09
0.06
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
366.36

> <PUBCHEM_SHAPE_VOLUME>
120.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$