59086508
  -OEChem-05102411463D

 41 41  0     0  0  0  0  0  0999 V2000
   -4.5684   -1.8120   -0.9051 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825    0.9375   -0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9568    0.2284   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8905   -1.2382   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4337    0.0760    0.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026   -1.9695    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5996   -1.2328    0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7212    2.2917    0.4215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3180    1.2190   -1.8137 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1569    0.7536    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5517   -2.1320    1.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0062    0.1737    0.1112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3325    0.7903    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948    0.1658   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3234    2.1802    0.8576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    0.8039    0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5287   -1.2355   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    0.2987    0.8685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7153    0.7321   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -1.6967   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5974   -1.3464   -1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3718   -2.1577    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970   -2.9492   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8910    2.9720    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7708    2.1508    1.5074 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6360    2.8123    0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1767    0.2946   -2.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    1.8278   -1.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1522    1.7673   -2.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1935    1.7481    0.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0252   -2.8276    1.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929   -1.5965    1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0562   -2.7316    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9691   -0.7958   -0.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428    2.8936    0.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    2.1837    1.8172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    2.5716    1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3047    0.6112    0.9983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5394    0.4145   -0.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8298    1.8833   -0.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5773   -1.7677   -0.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59086508

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 0.14
12 -0.15
13 -0.14
14 -0.12
15 0.14
16 0.14
17 0.5
2 0.14
30 0.15
34 0.15
41 0.06
5 -0.14
6 0.14
7 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 15 hydrophobe
1 16 hydrophobe
3 2 8 9 hydrophobe
6 2 3 4 5 6 7 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
038596AC00000001

> <PUBCHEM_MMFF94_ENERGY>
45.4677

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18272089388070091719
11471102 20 18260833661666004832
11806522 49 18410571773691745154
12596599 1 18129112125318584822
13167823 11 18413670214649340615
13760787 19 18411699872801100413
14251717 144 18260549987534247810
14252887 29 10447932775973882604
14576447 43 18411134740703995742
15196674 1 18412542132909751935
15536298 74 18413386531853523096
16752209 62 17987785299426990697
16945 1 17823156557339878714
17357779 13 16877940516548364037
17492 89 18342176648359688439
18186145 218 17749104495931773843
18915474 69 18413387648545273463
19050596 39 18410855451918081025
19422 9 18343585131375601295
19862831 5 18408886226492533237
200 152 18410291415406498961
20281475 54 18273210907231137433
20645477 70 18411135801613567975
21634736 98 18411979182624092766
21709351 56 18186516596612547829
221490 88 18410299141736458850
2255824 54 18114186306875084634
23379529 103 17988654003280578086
23402539 116 18411978078854304140
23402655 69 18335703793241323429
23557571 272 16988284153469419536
23559900 14 18272926124554855888
23598291 2 18193281792953068009
2748010 2 17973465453197067562
2871803 45 18336818780031860359
3060560 45 18041279889881794478
3082319 5 18410855447602001617
312423 11 18341909484276648761
3286 77 18411979165744871628
4214541 1 18341612573446062465
4280585 95 17480309963618842094
474 4 17894920641132924157
5104073 3 18342175583449632731
57096353 35 18409450331802668061
58051976 100 18412544276082446269
633830 44 17385727989153410977
67856867 119 18339916108482351376
7364860 26 18413387623012794544
9709674 26 18411425024405611187
9981440 41 17906729559830976120

> <PUBCHEM_SHAPE_MULTIPOLES>
343.98
8.9
2.38
1.07
7.34
0.17
-0.25
0.99
-1.95
-0.54
0.37
-0.24
-0.05
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
689.689

> <PUBCHEM_SHAPE_VOLUME>
203.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$