20400540
  -OEChem-05142407303D

 32 32  0     0  0  0  0  0  0999 V2000
    0.5536   -2.3050   -0.0150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2844    1.6528    0.0090 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4815    0.4246    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1988   -0.1663   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1964   -0.1840    1.2578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0074    0.0254   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7177    1.9562    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6476    0.2865   -2.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431    0.2499    2.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3849   -1.3173   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    1.0237    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3332    0.6792    0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7366   -1.6620   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106   -0.6636   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2133   -1.2601   -1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2582    0.1248   -1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2558    0.1079    1.2304 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -1.2776    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7909    2.1824    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2901    2.4405    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2915    2.4526   -0.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7459    1.3662   -2.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2090   -0.1964   -3.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5961    0.0124   -2.7305 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5914   -0.0266    2.7298 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2036   -0.2437    3.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7404    1.3277    2.7671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339    2.0791    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0450   -2.7039   -0.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7620   -0.9380   -0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060   -3.1684   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8489    2.5223    0.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  1  0  0  0  0
  2 32  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  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 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  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 13  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20400540

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
11
4
12
8
7
10
2
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.08
11 -0.15
12 0.08
13 -0.15
14 -0.15
2 -0.53
28 0.15
29 0.15
3 0.14
30 0.15
31 0.45
32 0.45
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
7

> <PUBCHEM_CONFORMER_ID>
0137499C00000001

> <PUBCHEM_MMFF94_ENERGY>
42.4131

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
12326174 3 16702016448765462518
12423570 1 17415838256423555095
12524768 44 17838624705372095383
12808571 1 17024053581607715574
13538477 17 17896596365768329947
13571099 52 17631147793144892561
13898156 1 17895750836894277342
14817 1 11986173113907518850
15775835 57 18113340824992854612
16945 1 18410856551429715079
17357990 137 17894640248514235732
18186145 218 17916306035652435329
19786989 88 16128082481361477179
20233049 118 18187929404725143596
20379382 53 15357698569659718814
20511035 2 18194960747504522879
20559304 39 18260822713514864179
20645476 183 17458628990050912391
22802520 49 18055945244275686534
230 275 18272926090390166289
23211744 41 17559939090676522754
23419403 2 12099613396405119698
23526113 38 17774460342159217030
23559900 14 18199484199156220174
2748010 2 18340772662331152517
430814 3 17096387179076729046
5084963 1 18060146478263323627
53812653 166 18200589190144004251
77492 1 17676483990584411782
8030462 33 17822855406516754279

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.97
1.85
1.82
2.24
0
0.2
0.03
-1.01
-2.14
-0.08
0.64
-0.01
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
563.798

> <PUBCHEM_SHAPE_VOLUME>
161.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$