59637289
  -OEChem-05102417083D

 24 24  0     1  0  0  0  0  0999 V2000
   -1.4224    2.0457   -0.6121 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6945   -1.2624    0.5425 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4765    0.8325    1.0827 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7174    0.2716   -0.9984 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7462    0.1102    0.5362 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691    1.0195    1.4227 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6303   -0.6318   -0.3615 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1516   -0.4930   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5397    0.7334   -0.4862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3803   -1.5896    0.1582 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1511   -0.3646   -1.7885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6148   -0.2334    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8435    0.8632   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0029   -1.4597    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3975    0.2565    0.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0939   -0.0983    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103   -1.6614   -0.0985 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1225    1.5995   -0.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -2.5523    0.3639 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.6905   -2.0650 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5999   -0.9638   -2.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2121   -0.6218   -1.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5852   -2.3262    0.5848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2183    0.6838    1.1769 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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 15  1  0  0  0  0
  5 24  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59637289

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
5
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 -0.15
12 -0.14
13 0.19
14 -0.15
15 0.66
16 1.16
18 0.15
19 0.15
2 -0.34
23 0.15
24 0.5
3 -0.34
4 -0.34
5 -0.65
6 -0.57
7 0.2
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 5 acceptor
1 6 acceptor
3 5 6 15 anion
6 8 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CONFORMER_ID>
038DFE2900000001

> <PUBCHEM_MMFF94_ENERGY>
27.8738

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 16773799229558066416
11132069 177 18408888425436667567
11401426 45 18334287669836273567
11769659 78 14201401616021775569
12119455 92 17846773014457971574
12236239 1 17094962152515840654
124424 183 16660637462630772727
12932764 1 18272088249439209838
13140716 1 18189906494193085913
13214271 11 18410289220699426791
13538477 17 17458635570162180434
13581323 91 18186514410959444906
13675066 3 17458339745604626082
13760787 19 15791740714715193467
14289901 80 14635168861611040917
15219456 202 17918278627857173710
15309172 13 18334299759932049299
16945 1 18261117365403766071
17846911 113 18408036308061794370
18186145 218 18201726115168598422
19026448 4 17275113811984105807
19026448 5 15913612752601845327
19786989 88 17275096233009848726
20279233 1 18410853256862868535
20510252 161 18411699846636093216
20528008 55 18342449370081402818
20559304 39 17821450153774248374
20645464 45 18272930535623282186
20645476 183 16878805922626228126
20645477 70 16701745934381625350
23402539 116 18336815463916239918
23532345 42 18336833086103628182
23559900 14 18410302393717707726
2748010 2 18120100734297069351
4072396 5 17896020097289855907
42 15 18114176407228824578
474 4 15050863439571250642
53812653 166 18413106147872462650
6333449 129 18342452677153811031
69090 78 18060412534344664046
7364860 26 18196368118103950634
77492 1 16950286204360676230

> <PUBCHEM_SHAPE_MULTIPOLES>
288.44
7.18
1.41
1.13
0.83
0.03
-0.18
0.44
0.89
-0.58
0.05
0.75
0.14
0.59

> <PUBCHEM_SHAPE_SELFOVERLAP>
609.251

> <PUBCHEM_SHAPE_VOLUME>
163

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$