9583042
  -OEChem-09192610573D

 39 40  0     0  0  0  0  0  0999 V2000
    2.1111    2.5033   -0.4214 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6486   -1.3318   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5056    0.2966   -0.2464 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7909   -0.8803    0.2422 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8226   -0.1404   -0.3031 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440    0.6418   -0.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7694    0.6293    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8824   -0.7570    0.0337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8092   -0.3036   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3789    0.9014   -0.0835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9435    1.4001    0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0938   -1.4409    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3671   -0.6644   -0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1773    0.7405    0.1544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2484   -0.6547    0.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0073   -2.1343   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1098   -2.1201    0.9357 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8449   -0.2987   -0.5767 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4872   -0.4279    0.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6820    0.8304   -0.3623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9129    3.2107    1.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9035    1.8711   -0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9039    2.4850    0.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1408   -2.5232    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0926    1.3248    0.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2196   -1.1389    0.2466 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5170   -2.3725    0.7494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6850   -2.3411   -1.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8549   -2.7955   -0.2926 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9632   -2.9733    0.2659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4712   -2.2541    1.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1476   -2.1259    1.2850 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493    0.7913   -0.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7925   -0.6977   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8374   -0.5195   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -1.1062    0.7033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6359    2.6475    1.9296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5917    4.2480    1.1585 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9998    3.1926    0.9193 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 20  2  0  0  0  0
  6 19  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9583042

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
12
4
14
17
15
2
3
11
18
7
9
8
13
5
6
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.37
10 -0.15
11 -0.15
12 -0.15
13 0.47
14 -0.15
15 -0.15
16 0.06
17 0.37
18 0.37
19 0.44
2 -0.28
20 0.8
21 0.23
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.45
36 0.06
4 -0.79
5 -0.45
6 -0.66
8 0.14
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
3 4 6 19 cation
3 5 6 20 cation
5 2 7 8 9 10 rings
6 7 8 11 12 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009239C200000001

> <PUBCHEM_MMFF94_ENERGY>
53.7014

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.769

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18113340791397994182
10319926 262 18408877460474754241
10763959 59 17603578638748598637
11315181 36 18410859867445252033
11405975 8 18339361975711225075
11524674 6 17489868241431487535
12166972 35 18412546534903499768
12236239 1 18260268546716821870
12403259 415 18186791500437345877
12516196 113 18413106152742423256
12549972 3 18116721913938302768
12616971 3 17775000236796979773
13533116 47 18410291445592654456
14251764 18 18334576850158470910
14466204 15 18341333271459157176
14849402 71 18338803424227197944
15183329 4 18410297990911758292
15196674 1 18339644550685314725
15537594 2 12757150203289418049
18681886 176 18343295994019174274
20832881 197 18335419054680026074
21150785 3 8718823159740630891
21267235 1 18335709364309622515
21315763 129 18413389843616530957
21315764 268 18410005580996525517
21709351 56 18410848876486759509
22224240 67 8934994846627366844
23402539 116 18272929436311984983
23522609 53 17971786356807522668
23536379 177 18334858307522685306
23559900 14 18114180894899767633
3004659 81 18333456426730439894
335352 9 18410856568287772917
345986 75 18043512929673619784
350125 39 18409167701190032949
351380 180 18411701014819490837
3545911 37 18411420596663119967
4073 2 17896043316231373970
4214541 1 18410013243417965949
4340502 62 14908181949874490716
5104073 3 18341620373106399921
54446538 1 18344148098894332057
559249 180 18408601444618020351
59755656 215 18411704244614149606
59755656 520 17821728355991868939
6138700 20 18335985277061299650
67856867 119 18342736364138743429
9965369 4 18408884001615156019

> <PUBCHEM_SHAPE_MULTIPOLES>
410.23
17.49
2.47
0.76
5.39
1.35
0.08
-4.51
1.52
2.45
0.54
0.59
0.12
-0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.877

> <PUBCHEM_SHAPE_VOLUME>
239.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$