15681715
  -OEChem-04232422113D

 35 37  0     0  0  0  0  0  0999 V2000
   -0.4236   -4.0103   -0.0006 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9228   -1.8198    0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8544   -2.5002   -0.0015 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2859   -0.0988    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0666   -0.4755    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4328   -0.0097    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0076    0.4178    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3998    0.8244    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4707   -1.4795    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963    0.2170    1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0959    0.2159   -1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0764    0.8917   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4166    0.6671    1.2077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4161    0.6660   -1.2083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454   -2.2880    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9368    1.2693   -1.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    1.2682    1.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    1.3726   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0120    2.1577   -1.2081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133    2.1567    1.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5503    2.6015   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7891   -2.0439   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1831    1.4906    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5968    0.0460    2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.0441   -2.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    0.8373    2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9202    0.8353   -2.1561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5295    0.9329   -2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5317    0.9311    2.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6951    1.9896   -0.8820 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6950    1.9914    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1752    0.5207   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4304    2.5040   -2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4326    2.5022    2.1482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3877    3.2931   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  5  2  0  0  0  0
  2 15  1  0  0  0  0
  3 22  3  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 16  2  0  0  0  0
  8 17  1  0  0  0  0
  9 15  2  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 16 19  1  0  0  0  0
 16 28  1  0  0  0  0
 17 20  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15681715

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.18
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 0.49
16 -0.15
17 -0.15
18 0.14
19 -0.15
2 -0.62
20 -0.15
21 -0.15
22 0.48
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.56
33 0.15
34 0.15
35 0.15
5 0.31
7 -0.15
9 0.07

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00EF48B300000001

> <PUBCHEM_MMFF94_ENERGY>
68.9574

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17617941769432810803
10493431 412 18410863122840785609
10498660 4 18413389821809502104
105312 117 18410012113308953900
11796584 16 18342182164189284326
12107183 9 18190448373770468810
12236239 1 17604702404573386002
12390115 104 18341342136023359400
12403259 118 17530975673974138277
12403259 415 17988640856833284984
12788726 201 18045788046242963730
12892183 10 16153708656983540568
13140716 1 18265333910882008675
13540713 4 18267603337536927607
13540713 5 18265878199540197235
13965767 371 17969499308175464060
14142880 1 18261387867150511903
14341114 328 16298687013406266660
15042514 8 18049164667805783611
15324884 4 17318187026211479373
15342168 16 18193842548758937101
16752209 62 18337662126450778683
1741750 31 18412262813595004907
17980427 23 17458070378066766509
19784866 34 18341332176168513585
204376 136 18337108964996453969
20510252 161 18271527601699185003
20645477 56 18412832403657543152
21033648 29 17632006546655649440
21236236 1 18411136965306930087
21279426 13 18200886084913462566
21756936 100 17417261939772731025
22182313 1 18271824409614437279
23402539 116 18268986673282712695
23557571 272 18201446938632465364
23559900 14 18201164274303124974
23569917 315 18338509751332681767
25147074 1 18336248068661559291
283562 15 18338795723593383795
3268164 11 18271519909317734447
350125 39 18338239383409566489
38570 142 17343809001002288065
469060 322 18263096547122766403
474 4 18196929981345542057
5104073 3 18334006203808200810
559249 180 18408599254633345770
59755656 520 18341618083382415222
6327066 14 18261667082790393285
633830 44 17987241027627112829
77188 2 17329711431951258775
7808743 9 18409448072624093968
9862522 239 17967805012233339725
9981440 41 18335981995774994331

> <PUBCHEM_SHAPE_MULTIPOLES>
444.66
11.39
3.41
1.15
12.3
3.36
0
-9.65
0
-4.4
0
0.06
-0.57
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.405

> <PUBCHEM_SHAPE_VOLUME>
239.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$