26393
  -OEChem-05102416513D

 34 36  0     0  0  0  0  0  0999 V2000
    2.9792    0.3776   -0.0256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6437    1.9311   -0.0530 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933    0.3392   -1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1916   -0.8893    0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1662   -0.2361   -0.5638 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7048   -1.0464    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5935    0.5636   -0.4298 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.6714    0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7666    0.9114    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7263   -0.0873    0.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3300    2.1368    0.2733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9137    0.5823   -0.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7265   -1.4962    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1061   -0.0895   -0.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -2.1815   -0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0823   -1.4870   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0630    1.3324   -1.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5261   -0.3249   -1.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7210   -1.7311    0.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8337   -0.8731    1.7077 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8390    0.5655   -0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080   -0.8559   -1.2853 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -2.0981    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1580   -0.6416    1.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2539   -0.2503   -1.0846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    1.4895   -1.0140 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7222   -0.2383    1.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0196    1.4907    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9345    3.1389    0.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3181    2.6630   -0.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8227   -2.0533    0.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0178    0.4503   -0.6330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -3.2683   -0.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9917   -2.0395   -0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 30  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26393

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.81
11 -0.3
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 0.03
29 0.15
3 0.27
30 0.27
31 0.15
32 0.15
33 0.15
34 0.15
4 0.27
7 0.27
8 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 cation
1 2 cation
1 2 donor
5 1 3 4 5 6 rings
5 2 9 10 11 12 rings
6 10 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
0000671900000001

> <PUBCHEM_MMFF94_ENERGY>
22.0381

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.539

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411420600742329110
11046707 91 18342739636845683859
11315181 36 18408324380804727384
11458722 379 18408602565219648731
12107183 9 17686051696293786898
12236239 1 17894631435209585056
12757275 245 18411420617789848723
13167823 11 18333450920091970082
13288520 33 18342177764855122902
13862211 1 18341045315999321399
14251764 30 17243879040909498475
14252887 29 16272214072492338988
14386348 63 17489874829937075550
14576447 43 18261111894211607694
15880784 105 16200143335242906462
16752209 62 18338220605733258275
17804303 29 18272088327080858969
17834072 33 18333735732516661332
17870717 6 18271257044476411494
18186145 218 15140683592125952696
18915474 69 18334015016727695966
19141452 34 17703229628585179927
19862831 5 17603580850429453730
200 152 18187365441264343952
20300324 65 18409169908955963456
20374829 77 18342735247716252431
20432913 95 15985107409671344390
20871999 31 18334289868796413933
21267235 1 18409456902918352091
21634736 98 18263083382562655004
21728266 224 18337657647226910234
22646028 1 18261110760118481130
22646028 28 18335137592314118122
2297311 6 18201450176694863404
23175994 123 16917068862779427369
23402539 116 18412820266349152637
23402655 69 17822292345242473060
23403322 49 18341894108156617991
23557571 272 17988652843633729940
23559900 14 18340759438100903256
3004659 81 18260264149097721638
3082319 5 18041000648261411624
4214541 1 18410011001234157724
4921388 177 16081377400762203971
5104073 3 18343302586894246488
559249 180 18189890916499989378
573450 72 18335413518192933280
58051976 100 18334858315933213373
633830 44 16298674876123814336
67856867 119 18189051053321277164
7062679 117 18410579500559372350
76465 3 17987225811022336863
9709674 26 18341900649587229110

> <PUBCHEM_SHAPE_MULTIPOLES>
319.31
10.15
1.94
0.87
9.36
0.02
-0.05
-3.58
-1.66
-2.03
0.13
0.61
0
-0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
687.734

> <PUBCHEM_SHAPE_VOLUME>
179.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$