60001391
  -OEChem-04172423513D

 37 39  0     0  0  0  0  0  0999 V2000
   -1.8270   -1.7442    0.2413 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8946    1.5952    1.0455 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8205   -1.6823   -0.8943 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.4397    0.8359   -0.0245 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105    2.9653    0.6320 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9451   -2.1866    0.3119 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226    0.0062    0.0417 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648    2.6348   -1.6367 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0260   -0.0508    0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668    0.8330   -0.2248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8919   -1.4926   -0.2498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5441    0.1475   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5988   -2.1570    0.2489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4412   -1.2172    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2576    0.7629   -0.1275 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2373   -0.1505    0.0294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0110    2.1693   -0.3270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1300   -0.9817    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -0.4986    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507    0.7859    0.5686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5383   -1.3322   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8575   -0.8816   -0.4193 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698    1.2365    0.5179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1733    0.4028    0.0240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0453   -0.0604    1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9774    0.3783   -0.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8765    1.7783    0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0148    1.0729   -1.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7549   -2.0864    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9005   -1.4846   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4229   -3.0799   -0.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7166   -2.4309    1.3046 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4293    0.9667   -0.0914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9337    2.0160   -2.4384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6840    3.6152   -1.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3125   -2.3341   -0.7241 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156    2.2363    0.8630 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 22  1  0  0  0  0
  4 24  1  0  0  0  0
  5 17  2  0  0  0  0
  6 18  2  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 33  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60001391

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
21
25
24
8
13
17
3
20
6
23
18
9
10
15
22
27
4
19
7
11
2
26
12
5
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.08
10 0.18
12 -0.18
13 0.18
14 -0.14
15 -0.09
16 0.1
17 0.72
18 0.54
19 0.09
2 -0.19
20 0.19
21 -0.15
22 0.19
23 -0.15
24 0.19
3 -0.19
33 0.37
34 0.37
35 0.37
36 0.15
37 0.15
4 -0.19
5 -0.57
6 -0.57
7 -0.49
8 -0.8

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

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

> <PUBCHEM_CONFORMER_ID>
03938C6F00000001

> <PUBCHEM_MMFF94_ENERGY>
57.55

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339631365710580264
10366900 7 18187086148004725043
10670039 82 18115039528320135340
11488393 25 17487636142427431022
11524674 6 16487256582080241063
11578080 2 17025138632698161679
12107183 9 17615119984671875530
12166972 35 17676210186266565068
12236239 1 17167858660260215875
12403259 415 18342728633308614632
12516196 113 18341048610133326587
12596602 18 16298673888302240592
12616971 3 14476951282121917906
12788726 201 18187639168526469057
12916748 109 18408604756201102082
13402501 40 18413107281495915338
13533116 47 11455628560202247124
14341114 176 18411141320503930020
14347332 77 18336259033770867330
15131766 46 15265341907882448712
15196674 1 18411981373030786643
15927050 60 17404585966236885837
15961568 22 18114184198426639788
17349148 13 17240205425814135359
17844677 252 18343310257616068104
1813 80 17530958129338448901
18608769 82 18341046427968044072
200 152 17704071798171924827
20645477 70 17846504686877554534
21236236 1 18343304730615702425
21267235 1 18336834177837964507
21315764 268 18334569140834800836
221357 26 18343865507030601304
22393880 68 18264204717183103494
2297311 6 18411426102610720487
23402539 116 18408600383761143895
23557571 272 18410858746194874933
23559900 14 18411694422213594201
283562 15 18334856083267644347
2871803 45 18408037411831628747
3004659 81 18408606934045394370
335352 9 18409163338811132639
350125 39 18411419522747488960
3545911 37 18410292514474995538
4073 2 18260553367521192002
4214541 1 18411137991967624548
46194498 28 18343589538597727060
497634 4 18202008694115746489
5104073 3 18341890758023904314
542803 24 16225766315609300279
5486654 2 18335140929350947155
59755656 215 18410294687929420742
9996256 80 18413671296654045042

> <PUBCHEM_SHAPE_MULTIPOLES>
454.24
14.5
2.53
0.82
6.45
0.98
-0.11
-3.12
-0.95
-1.43
-0.18
0.1
0.27
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
980.093

> <PUBCHEM_SHAPE_VOLUME>
251.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$