51361188
  -OEChem-04232410293D

 37 40  0     0  0  0  0  0  0999 V2000
   -3.4238   -2.2387   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7753   -2.1517    0.6712 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0566    3.3842   -0.5796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0596    1.5641    0.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3304    3.1654   -0.2059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2180    3.9324   -0.3611 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1405    0.6084   -0.2643 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9736    1.8435   -0.1087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9829    0.8079    0.1288 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3541    1.7071   -0.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1535   -0.2200   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1167   -1.1715   -0.5356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -1.1218    0.6026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7716    0.8586    1.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840    3.0909   -0.4240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7400   -0.1178    1.5373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4752   -2.8555   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4606    0.5927    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1602   -0.7167    0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984   -0.9997    1.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776   -1.6632   -0.8297 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8538   -2.2295    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4330   -2.8930   -0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4711   -3.1760   -0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5599   -0.2768   -1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6368    1.6571    2.0180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2086    3.5407    0.1228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3497   -0.0826    2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2789    4.9389   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6655   -0.2816   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1730   -3.8792   -0.3018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3826   -2.8960   -1.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5081   -0.2774    1.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9910   -1.4696   -1.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6616   -2.4505    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1392   -3.6282   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9821   -4.1331   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 27  1  0  0  0  0
  6 15  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 26  1  0  0  0  0
 16 28  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  2  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 24  1  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51361188

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.12
11 -0.15
12 0.08
13 0.08
14 -0.15
15 0.62
16 -0.15
17 0.56
18 0.54
19 0.09
2 -0.36
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.15
26 0.15
27 0.4
28 0.15
29 0.37
3 -0.57
30 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.52
6 -0.41
7 -0.54
8 0.07
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10

> <PUBCHEM_CONFORMER_ID>
030FB5A400000003

> <PUBCHEM_MMFF94_ENERGY>
89.1255

> <PUBCHEM_FEATURE_SELFOVERLAP>
57.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18050262801655620717
10622 236 17914882369916192391
10928967 22 18336559221904821202
11370993 144 17201076972710302682
11552529 35 18059009471803052090
11578080 2 17843946252084914529
12107183 9 18340782464105925041
12363563 72 18333735697545162074
12422481 6 17986134941106130979
12553582 1 18411146822304386430
12633257 1 17845663538089272595
12990986 174 18265330595631141730
13140716 1 18341050713886917729
13533116 47 18194405717940222555
13544653 18 18260548922308414428
138480 1 14663577557702232444
14114206 34 17313672529423975152
14429380 30 18335421266356990786
1454969 45 18338509868002771056
14767858 380 18115889528328872532
14790565 3 17905329885787230972
14844126 61 18046903771424594738
14863182 85 18120374517415075628
14866123 147 18122905318356679809
15042514 8 18193279598473206313
15352361 1 18410290294051217746
16719943 64 16537080607758824142
17138139 8 16475705396275612199
17492 89 18339646754009033251
17818456 19 17987539064689008721
1813 80 18334867107768172031
19141452 34 18270402655369962585
19319366 153 17190375829948545543
20291156 8 18410577275096406379
20645477 70 18044928224181486445
20775530 9 18342173366946171154
21133410 52 17765974471090149718
21133410 58 18265596858224983687
21421861 104 18126305240206127531
21796203 349 18048355285908601826
2255824 54 17905614650307710437
235170 7 15357989961774458130
23559900 14 18338222783276863680
3421961 26 18338516455622565225
463206 1 18187367640325465403
5309563 4 18410012134863463407
56633871 153 18270408170361528907
59682541 52 18050260834639837567
613672 6 18337371790993602462
7097593 13 18272098239902346713
7288768 16 15834477838724378248
7970288 3 18407477760482546331

> <PUBCHEM_SHAPE_MULTIPOLES>
455.49
10.12
4.74
1.12
2.61
2.54
0.18
-12.12
2.15
0.43
-1.25
-0.39
-0.36
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
1023.286

> <PUBCHEM_SHAPE_VOLUME>
239.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$