71132284
  -OEChem-04182423453D

 39 39  0     1  0  0  0  0  0999 V2000
    0.0736   -2.4568   -0.0114 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4048    1.8167    0.2148 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.0150    1.1567 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0549    0.4553    0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3713   -0.1830    0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8484    1.8671   -0.4382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1382    0.8512    2.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -0.3179   -0.3014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -1.3961    0.0481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2574    0.8928    0.6561 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9891    1.9282   -1.6961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5517    0.7560    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9599   -0.4569   -0.4005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0738   -1.5329   -0.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3603   -1.7219    0.1914 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1365    0.1346   -1.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417   -0.6214   -0.9420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3127   -1.0068    1.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3888    2.5072    0.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108    2.3539   -0.6320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8672    1.8996    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1601    0.8335    2.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    0.4582    3.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9574    1.8490    1.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4582    1.3725   -2.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0142    1.5266   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8851    2.9686   -2.0220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3896   -2.4794   -0.8861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4326   -1.9475    0.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0777   -1.8789    1.2342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8436   -2.4484   -0.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3021   -0.6522   -2.0479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    1.0278   -1.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0866    0.3308   -0.7953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0818   -0.4550   -0.1523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5183    0.0900   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080   -1.6272   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -3.2080   -0.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    2.5693    0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 38  1  0  0  0  0
  2 12  1  0  0  0  0
  2 39  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71132284

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
32
22
16
25
15
26
14
23
17
18
19
28
31
9
13
30
21
3
27
29
12
2
5
24
7
4
6
20
10
11
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.15
12 0.08
13 -0.14
14 -0.15
15 0.14
16 0.14
17 0.14
2 -0.53
24 0.15
28 0.15
3 0.28
38 0.45
39 0.45
4 -0.28
5 -0.14
6 0.14
8 -0.28
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 11 hydrophobe
1 2 donor
1 7 hydrophobe
3 8 15 16 hydrophobe
6 5 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
165

> <PUBCHEM_CONFORMER_ID>
043D647C00000001

> <PUBCHEM_MMFF94_ENERGY>
42.1432

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18200304412533108711
104564 63 17460305560404576764
11031198 65 15647322057124346762
12491281 212 18260277355631429472
12654903 92 18335421283330410348
13549 16 18336551534133958846
14115302 16 18272655696249685751
14250199 8 18041847344939496021
14341114 328 9367339336648977934
14993402 34 18260267455715929718
15775835 57 17168137979068379054
16945 1 18200882751306352882
1813 80 16881291725554494010
18186145 218 18060139829585449385
18981168 100 15504647358341107716
20645476 183 18041834129546821347
22802520 49 18058449987782977283
23402539 116 18339357466491410452
23419403 2 15889891034108913757
23557571 272 17908694377933911643
23559900 14 17846499197956380986
25 1 16950572094732766984
2748010 2 17839729697557911443
3060560 45 18114168757269649543
3286 77 17418086654913155681
474 4 17315077894579780492
549884 4 17604146029671602100
5845 1 14547926965023108792
633830 44 16951137170357350700
7364860 26 18198620128323261912
74978 22 18261675981761578822
7832392 63 18334581260631305324
93112 12 18337674221146820830
9981440 41 17178567057881814352

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
6.57
2.08
1.47
1.47
0.19
0.52
0.66
-2.49
-0.15
-0.34
-0.78
-0.6
-0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
688.526

> <PUBCHEM_SHAPE_VOLUME>
198.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$