111470
  -OEChem-10201906373D

 32 31  0     0  0  0  0  0  0999 V2000
   -5.4429    0.8571    0.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5066   -1.2006   -0.1216 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0048    0.0672    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630   -0.9300   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6255   -0.5990   -0.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493   -0.2579   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5316    0.4026    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9092   -0.2641   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7027    0.7664   -1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972    0.4171    1.2859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0638    0.7298    0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3885    0.0114    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0725    0.6263    0.9820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0584    0.7971   -0.7722 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1028   -1.6536    0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -1.5040   -0.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5536   -1.1940   -0.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5272   -1.2985    0.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3025   -1.0435   -0.2039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4374    1.0954   -0.8282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4559    1.0050    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9856   -0.8584   -0.9510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9911   -0.9733    0.8026 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4339    0.3276   -2.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    1.1005   -1.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0883    1.6580   -1.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6354   -0.2834    2.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548    1.2892    1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8346    0.7648    1.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    1.4118   -0.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0060    1.3100    0.9593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2995    0.3798    0.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
111470

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
16
18
23
24
6
4
22
5
9
25
10
13
15
17
7
21
19
14
11
3
20
8
2
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.06
12 0.66
2 -0.57
32 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
3 1 2 12 anion
3 6 9 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0001B36E00000001

> <PUBCHEM_MMFF94_ENERGY>
6.1235

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17894349981744653784
11287383 113 17489584597453463386
11401426 45 18333730208909000631
114248 4 17918273160094773978
14123238 8 18409729564516325510
14251718 22 18410577318067243366
17834072 33 18335142032888133829
17834076 25 18409168805012036374
20645477 70 18200316503224905950
20767249 13 16588022411443665578
22485316 2 18412260619093738767
23402539 116 17313098653437704199
23557571 272 18340778026518874612
300161 21 18410284788372233411
42788 4 18410293601312711511
522135 26 13614521857764528142
5374978 207 16805319994601686164

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
13.53
0.98
0.87
5.26
0.07
0.06
-1.53
0.28
0.2
-0.07
-1.26
-0.15
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.82

> <PUBCHEM_SHAPE_VOLUME>
150.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$