9570580
  -OEChem-10101915203D

 38 40  0     0  0  0  0  0  0999 V2000
   -0.1073   -0.4879   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415    3.2537   -0.0008 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5215   -1.3197    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9718    2.6604    0.0029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6804    0.1366    0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7100    0.9997    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6978   -0.7868    0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1657    0.3108    0.0004 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4194    1.5435   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -1.0138   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -1.4700   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3155   -1.1095   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8430    2.0677   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2399   -1.9389   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4752    0.3529   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2402   -2.7085    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0275   -0.2007    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8423   -0.1306    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558   -2.4757    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -1.4972    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7983    0.7944   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829   -0.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6377    1.6302    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1449    1.6849    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9191    1.8599   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9183    1.8617    0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0549   -3.0098   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6889    1.1036   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7354   -3.6691    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7202    1.0825    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9422   -3.2171    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3669   -2.2292    0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.8667   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2530    0.7825   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8690   -0.4252    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5312    1.2127    0.9082 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4781    2.7260   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5356    1.1635   -0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4 23  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 30  1  0  0  0  0
  7 22  2  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 35  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 12 19  2  0  0  0  0
 12 22  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 21  2  0  0  0  0
 15 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 24  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9570580

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.28
10 0.05
11 0.09
12 0.05
13 0.57
14 -0.15
15 -0.15
16 -0.15
17 0.69
18 0.12
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.47
23 0.57
24 0.06
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.06
35 0.37
4 -0.57
5 -0.3
6 -0.49
7 -0.51
8 -0.55
9 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
1 8 donor
5 1 11 12 16 19 rings
5 5 6 9 13 17 rings
6 10 14 15 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0092091400000001

> <PUBCHEM_MMFF94_ENERGY>
56.9967

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18186522124203880563
10411042 1 17762056541814840674
10595046 47 18411978049327869439
12760667 363 9583524226143654775
13167372 99 18410009892926639770
13248334 5 18121779417833756386
13785724 45 17617091408910786178
14251764 18 18187643630723110870
14394314 77 18340493283457874889
14556957 393 15410348761592421264
14849402 71 18339646736771239353
14931854 50 17917720093478623856
14933364 13 18411702071444671239
15183329 4 16056881321003339687
15419008 145 18115293476973414344
15475509 35 15936959714557055866
1577012 14 18411979144122172991
15778101 99 18337391642949363166
18608769 82 18267869561269217795
19611394 137 17897458400470493219
20058555 10 18411136909615475041
20281389 69 18260547809901315732
20526848 3 18409450297574980044
20554085 129 17846484951640181074
20621476 66 18412265042688202262
21033650 10 14332864676700547963
21130935 74 18113618950053843803
21298829 104 18410014334055361772
21424621 283 18334575741592919002
21585482 111 18261955137477952196
270888 7 18410854343463077596
2838139 119 18342453798435518660
2916195 48 18408604751632061995
335352 9 18411422809341774806
3472631 163 18342178899375517766
34797466 226 17988649554200198615
4073 2 18187369843501159379
4340502 62 16587740928473438226
59682541 35 18260559944075484187
59682541 52 17274554139860819926
6327066 14 18411697677740555039
636775 72 18340483491069180792
77188 2 17401485949090369118

> <PUBCHEM_SHAPE_MULTIPOLES>
450.51
21.71
2.97
0.59
0.15
0.72
0
18.43
-0.01
0.52
0
-0.07
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.564

> <PUBCHEM_SHAPE_VOLUME>
246.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$