17347
  -OEChem-12282222033D

 33 36  0     0  0  0  0  0  0999 V2000
    0.4619    0.2180   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -1.1182   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -1.3932   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3422   -0.3681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8819    0.4633   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9050    0.9687   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5231    1.2387   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7756   -0.6395   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9029   -2.1780   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2736   -1.9427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8609   -2.8239    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7202   -0.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.7544   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8587    2.0015   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1660   -0.4347    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6544    0.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2238    1.7135    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8522    1.9445    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7017    0.8493    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.2843   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -3.2228   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9478   -2.7973   -0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8453   -2.9786    0.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8682   -3.2206   -1.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409   -3.4639    0.6358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1381   -1.6439   -0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    2.6507   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5443    3.0432   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -1.2817    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7169    0.1658   -0.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491    2.5219   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2607    2.9509    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7781    0.9916    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  2  0  0  0  0
  9 10  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 13 18  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17347

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
10 -0.15
11 0.14
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
20 0.15
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.14
30 0.15
31 0.15
32 0.15
33 0.15
7 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
000043C300000001

> <PUBCHEM_MMFF94_ENERGY>
76.3357

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.37

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16969704387525971143
10608611 8 18410292501590106624
10616163 171 18339363079502411510
10646746 165 18410857685364384828
10967382 1 18410573968061285220
11132069 177 18409726304884178184
11370993 70 18410570682321613505
11471102 20 18411134693195260574
12173636 292 18339356473852876806
12403814 3 17821441366039188789
12644460 14 18188211983581834914
13140716 1 18409722993728078834
13380535 76 18411138026037446462
13583140 156 16878213230076743681
138480 1 17618222806322486979
14787075 74 18342172293710365979
14790565 3 18269562641767376161
15196674 1 18410573976561536039
15442244 35 18194962946416703338
15536298 74 18341895147543809494
16945 1 18410575067499365286
17492 89 18410855443202552571
18186145 218 18270686342096529405
19591789 44 18410012100450438339
200 152 18060697290834423153
20510252 161 18343586213881706441
20645477 70 18271807865342059438
21267235 1 18410864251937084526
21501502 16 18411130346683413462
221490 88 18337681818881040602
23227448 37 18412544348769868767
23366157 5 18041564616164754370
23402539 116 18342449357481415829
23402655 69 18271804596935204989
23557571 272 18199197363100409598
23558518 356 17899978523801814272
23559900 14 18271806762131829366
238 59 16237547316503093941
2748010 2 18267027334908400582
3004659 81 18261966138043932622
335352 9 18338234865209355982
34934 24 18410006650084107778
350125 39 18266182909888519912
3545911 37 18411703188036097300
4214541 1 18410573993778575328
474 4 17822015349716224476
495365 180 17417800786485568952
5104073 3 18409167692610265387
58051976 378 18341328894802924093
59755656 215 18341056233779320726
633830 44 18057323886366034885
69090 78 18411134736303234455
7364860 26 18269557152577216374
9709674 26 18413112757542729862

> <PUBCHEM_SHAPE_MULTIPOLES>
391.01
8.73
2.63
0.62
0.47
0.82
0
-3.77
0
-0.31
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
897.127

> <PUBCHEM_SHAPE_VOLUME>
186.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$