57483582
  -OEChem-05102400413D

 26 26  0     0  0  0  0  0  0999 V2000
    1.2549   -0.3778    0.5897 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -0.7193   -1.3604 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6996    1.3471   -0.6947 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8212   -0.0747    0.5218 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2358    0.0883   -0.5810 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1314    0.5048    1.7322 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2321   -1.8209    0.7186 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1149   -0.5157   -0.3861 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6227    1.5483    0.0052 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.1072    0.3614   -0.3313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9841   -1.9198   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935    0.1210   -0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9817    1.4280    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    2.7725    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0619   -2.8039    0.5165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7303    0.0608   -0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7807   -2.1859   -1.4229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0326   -2.0814   -1.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -0.4523   -0.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5438    2.3001    0.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5500    2.8570    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0136    2.7586   -0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846    3.6336   -0.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3162   -2.5106    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -3.8513    0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0462   -2.7239    0.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  CHG  1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
57483582

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
22
23
20
2
12
18
19
3
16
8
15
13
21
17
9
14
7
11
5
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 1.38
10 0.9
11 0.51
12 0.2
13 0.2
14 0.51
16 1.13
19 0.15
2 -0.34
20 0.15
3 -0.34
4 -0.34
5 -0.28
6 -0.65
7 -0.65
8 -0.76
9 -0.76

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 acceptor
1 7 acceptor
3 8 9 10 cation
5 8 9 10 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
036D213E00000001

> <PUBCHEM_MMFF94_ENERGY>
9.7324

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.313

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17530675507193682068
13538477 17 18260540121836197715
15076042 46 18193271897612162219
15279307 12 18259981539870116307
15309172 13 18265903462658554065
15775835 57 18269835324602445449
16945 1 18409449150401811669
19868273 325 18339637944814188189
20279233 1 17346595287814927478
20510252 161 18201157629414250753
20645476 183 18261109621888876783
20871998 184 18272656787614783167
20871999 31 18337663209383391655
22802520 49 18272660072889990466
23402539 116 18341036450347656412
23557571 272 18272374225968940360
23559900 14 18201154370193163506
2748010 2 18052804025797276449
81228 2 18341880940224472019

> <PUBCHEM_SHAPE_MULTIPOLES>
283.73
5.34
2.58
1
2.76
0.27
-0.13
0.11
0.51
-1.98
-0.27
0.52
0.13
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
568.598

> <PUBCHEM_SHAPE_VOLUME>
170.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$