21087955
  -OEChem-12282222333D

 34 39  0     0  0  0  0  0  0999 V2000
   -0.3914    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0652   -0.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431    0.4872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2307   -1.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3302   -0.7683    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5113    1.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2442   -1.4090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991    1.0180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2653   -0.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3910    1.7112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1209    2.6964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1260   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    2.8453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7049   -0.8493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3298   -2.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7990    1.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1664   -3.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    1.9780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6342   -0.7167   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4372    0.3568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2737    1.6074    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6249    0.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4848    3.6000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0003   -3.7287   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2986   -3.3210    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2198   -1.8036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4047    2.5259   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2808   -4.7230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5244    0.3155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0460    2.3712    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724   -0.0225   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 23  1  0  0  0  0
 12 17  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 20  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  2  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  1  0  0  0  0
 18 30  1  0  0  0  0
 19 22  1  0  0  0  0
 19 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21087955

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
11 -0.15
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
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
5 1 2 3 4 5 rings
6 1 2 6 7 8 9 rings
6 1 3 6 10 11 13 rings
6 2 4 7 12 15 17 rings
6 3 5 10 14 16 20 rings
6 8 9 18 19 21 22 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>
0141C6D300000001

> <PUBCHEM_MMFF94_ENERGY>
107.5167

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.999

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18054767733008027560
10411042 1 17185596257250941094
10493431 412 18412548746900912161
10616163 171 18410013217104719787
10693767 8 17986934397544473695
10948715 1 18410855455859776150
10967382 1 18410856538175522087
1100329 8 18194967580696978193
11370993 70 18410288099396477244
11578080 2 12491271606104264004
12035759 4 18128227122054626615
12173636 292 18410570678185376380
12403814 3 17530957020835791013
12553582 1 17401211565214524454
12592029 89 18337393746813263322
12838862 33 18338778087893014469
13140716 1 18266459995397883954
13583140 156 16805869779884233233
138480 1 17617940231807514946
14178342 30 17908129985277758376
14223421 5 18120656833872605485
14787075 74 18201715189051599621
14790565 3 18411147943349580721
15042514 8 18264772240960495874
15196674 1 18410573989462463556
15309172 13 18411428305960708881
16087824 20 18194964283033319039
16945 1 17906171754894368581
19591789 44 18410856572524717475
19930381 70 18266177231930951699
20028762 73 17985551298000940023
20510252 161 18343303660583458792
20739085 24 18119274816618860529
20775438 99 16330714971269955191
20905425 154 18053666880126101287
21267235 1 18410302418674874347
21421861 104 17972600983227252291
2334 1 18338799047206240258
23366157 5 17826240592460724842
23402539 116 18343012328545618278
23559900 14 18051686651247646050
238 59 17539932158207192661
2748010 2 18410300232589333207
3091708 16 9193532927681100314
335352 9 18338516340090945726
34934 24 18265608956682268088
350125 39 18265897952130922178
352729 6 18410580621055466414
43471831 8 18336544906741133738
484989 97 17903349652750738095
5104073 3 18410293601128323504
6138700 20 18194969539809239942
7364860 26 18123470475374807742
9709674 26 18342745156332372622

> <PUBCHEM_SHAPE_MULTIPOLES>
452.75
7.03
3.78
0.62
1.88
1.94
0
-2.89
0
-0.3
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1092.292

> <PUBCHEM_SHAPE_VOLUME>
204.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$