5365916
  -OEChem-10271501133D

 34 34  0     1  0  0  0  0  0999 V2000
   -1.1314   -0.9682   -1.4560 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8701    1.2114   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3230   -0.2085    0.2723 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2890   -1.3461   -0.1500 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2463    1.3817    0.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0783    2.3024    0.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0320    1.4330   -1.5835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7361   -1.0102    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1615    0.2059    0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0272   -0.4377   -0.3523 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9306   -2.6525    0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2148    0.0010    0.4311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4522   -0.1657   -0.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845    0.2535    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1985   -0.2744    1.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2093   -1.5375   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1071    1.5470    1.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7502    2.2758    0.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    2.3546   -0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3881    3.2915    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3086    2.1462    1.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4555    2.4234   -1.7880 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0691    1.3853   -2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6958    0.6963   -2.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4706   -1.8021   -0.0117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2194    0.3625    0.6662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0231   -2.5484    1.6579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -2.9623    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5926   -3.4677    0.2569 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524    0.4387    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6087   -0.6158   -1.0300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570    0.7056    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3295   -0.6139    0.8499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    0.9846    0.0848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365916

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.49
12 -0.14
13 -0.29
14 0.14
25 0.15
26 0.15
3 0.06
30 0.15
31 0.15
4 0.14
5 0.14
8 -0.29
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
3 2 6 7 hydrophobe
6 2 3 4 5 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0051E09C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.0625

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18407758148815654088
10980938 120 18411978053116038299
11086676 242 18340478950876577762
11471102 20 18410006628798993453
12423570 1 16472688980592801204
13380536 305 18188220904360751156
14251717 144 18410005559521240631
15490181 8 17834666480739372180
15501101 241 18335416855018570636
15775835 57 18202003282509519009
161256 15 18341049597569505836
16945 1 18270948073393254542
17844478 74 17968089798677210525
18511873 20 18131067173020119624
193761 8 17834672699968087402
20233049 118 17131834244408464345
20511035 2 18121502624765880818
20559304 39 18341058458092559153
20645477 70 18341608171262885407
20871998 22 18126287432913541902
21501502 16 17825956093578890675
23402539 116 16343697725381332961
23557571 272 15051730855703761441
2748010 2 18050846925491608442
276578 36 18341902930098285897
528886 8 18411411851977875698
5337951 7 18114192946620250299
53655031 270 18343301440048190056
568465 68 18187936109063136635
7832392 63 18131063891586010271

> <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.55
2.19
1.05
6.83
0.31
-0.37
0.07
1.42
-1.28
0.19
-0.02
-0.19
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.817

> <PUBCHEM_SHAPE_VOLUME>
165.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
