5310447
  -OEChem-05132413503D

 31 34  0     0  0  0  0  0  0999 V2000
   -0.5957   -1.8258   -0.0334 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7720   -0.9489   -0.0230 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4049    1.4297    0.0191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1435   -1.1339    0.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2227    0.8638   -0.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2794    1.8772    0.0371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5330    0.7523    0.0124 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872   -0.3851   -0.0049 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1098   -0.9975   -0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    0.3869    0.0044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4468   -0.6296   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2385    0.7259    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4078   -1.5423   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    1.2791    0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2189   -0.3230   -0.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3722    0.3614   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4995   -1.4320    0.3612 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4634   -0.5060   -0.3665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096    0.2243    0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    0.6762    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    1.1474    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5805   -2.6121   -0.0504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8209    2.3531    0.0383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0052    0.4433    0.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0014    0.4742   -0.8919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6954   -2.4752    0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5988   -1.3321    1.4492 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4980   -0.7436   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3585   -0.6047   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591   -1.3321   -0.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    2.2174    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 15  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  4 17  1  0  0  0  0
  4 19  1  0  0  0  0
  5 18  1  0  0  0  0
  5 21  1  0  0  0  0
  6 20  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 21 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310447

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.08
10 0.23
11 0.08
12 0.08
13 -0.15
14 -0.15
15 0.44
16 0.56
17 0.28
18 0.28
19 0.09
2 -0.36
20 0.62
21 -0.07
22 0.15
23 0.15
3 -0.36
30 0.37
31 0.15
4 -0.36
5 -0.36
6 -0.57
7 -0.57
8 -0.49
9 0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
5 1 7 9 10 15 rings
5 2 3 11 12 16 rings
6 4 5 17 18 19 21 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
3

> <PUBCHEM_CONFORMER_ID>
005107EF00000001

> <PUBCHEM_MMFF94_ENERGY>
45.8647

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.982

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17906452479059891887
11315181 36 17988928889734465697
11524674 6 16845572028314640063
12107183 9 17688869735784309250
12166972 35 18411420639186259176
12236239 1 18187364328667419250
12403259 415 18337098021251472445
12516196 113 18059853970059182608
13288520 33 18412826902474232965
13533116 47 17775004545039729718
14251764 18 18410575101848235854
14341114 176 18409171017031080544
14933364 13 18409731763708522476
15042514 8 18265336303890968259
15183329 4 18411702062981298378
15196674 1 18410855485913796336
17844677 252 18410862061736131968
1813 80 16805324375368004478
19489759 90 15410899548166784667
200 152 17988924478776587675
20281389 69 18334856112631243337
20645477 70 18341333302130602630
21236236 1 18342740672402800945
21267235 1 18408890667942436971
21279426 13 18267022756378006062
220451 1 16732982033419539482
22224240 67 14273739581277558176
23035841 295 18333731312230409659
23402539 116 18272928340974005141
23536379 177 18410292501785298674
23559900 14 18342733069793488680
29717793 49 17988931063668243484
300161 21 18272085024525262866
3004659 81 18335703828418492362
335352 9 18411136944343764373
34797466 226 17418099849575266276
350125 39 18410292497327184109
351380 180 18411136956584990177
3545911 37 18411138034616500228
4073 2 17968663834468951666
4214541 1 18410855473013076673
42788 4 18410855464423129092
4463277 17 18409448089845634860
5104073 3 18410572911805331914
542803 24 17385444332006019604
559249 180 18410853244041497347
59755656 215 18411985724028232822
59755656 520 17749104513339009947
6138700 20 18410013191577970314
67856867 119 18337111297106147924
9965369 4 18411417271947034906
9996256 80 18411980286715634871

> <PUBCHEM_SHAPE_MULTIPOLES>
396.71
16.94
1.68
0.6
7.53
0.14
0
-0.81
0.22
0
-0.03
0.07
0.03
-0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.452

> <PUBCHEM_SHAPE_VOLUME>
218.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$