6442617
  -OEChem-12171808073D

 39 39  0     1  0  0  0  0  0999 V2000
   -0.1106   -2.6228   -0.9008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4540    1.3327    1.9528 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.5374    0.4594 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3899   -1.1726   -0.7895 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    0.0742   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1383   -1.9362    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9789   -1.4416    0.9917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -0.1476    0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2074   -2.7028    1.2100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1294    1.3514   -0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2804    1.9881   -0.3638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100    2.1961   -0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    1.0916    0.7783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6019   -0.0229   -0.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416    3.4475    0.4511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4323   -1.2101   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0945    1.3124   -0.7690 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -0.6738    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3826   -2.0150   -1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388   -1.0212   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8374   -0.0536   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4350    0.1517   -2.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.3118    2.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7377   -2.2239    1.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6213   -2.9640    2.0978 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -3.5978    0.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2204   -2.4470    1.5371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1818    1.6013   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056    2.9472   -0.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5206    1.5568   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2548    4.3321   -0.0655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313    3.5441    0.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2628    3.4515    1.4779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3139   -1.2830   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7790   -1.0933   -1.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8999   -2.1631   -0.6584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7249    1.5375   -1.7735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1899    1.2886   -0.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8833    2.1374   -0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6442617

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.29
11 0.2
12 -0.28
13 0.49
14 -0.28
15 0.14
16 0.14
17 0.14
2 -0.57
28 0.15
3 0.06
5 0.14
6 0.45
7 0.2
8 -0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
3 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
49

> <PUBCHEM_CONFORMER_ID>
00624E7900000001

> <PUBCHEM_MMFF94_ENERGY>
32.2369

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716301 132 17118022462439269401
14181834 199 18335968861485077054
14251711 518 17325790079443466514
14251745 187 17407109332589873175
14817 1 8235593768799797074
15490181 7 18193278717782877327
15852999 172 17837488926924817104
15881359 60 15686729962655342052
16945 1 18261397801140926323
17775402 16 18336836303055193021
19930374 2 17043736188597154488
20905425 154 17982729980473807550
220403 375 17907577287331936516
22112679 90 18053395305080604306
22344851 341 18122627420512804602
2334 1 18337965488780893460
23388829 49 17974012747762631678
23402539 116 17689691092398108239
23419403 2 17392147990255602956
23526113 38 17627802133796327905
23557571 272 17695611962244507219
23559900 14 18124621897075057236
238 59 18195788864580488909
257057 1 18119234078574054114
2748010 2 17260211293569433388
2803657 2 18195264221060799108
3323516 105 18336553832247501871
5262128 65 17844837860796792148
5845 1 17543081086499810686
81228 2 17399518922533816777

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
4.1
3.65
1.33
2.66
0.72
-0.18
-0.41
1.2
-2.29
-0.64
-0.26
-0.06
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
678.029

> <PUBCHEM_SHAPE_VOLUME>
199.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$