47795
  -OEChem-09292108143D

 26 27  0     0  0  0  0  0  0999 V2000
    3.2554    1.4840    1.0668 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3586   -0.0200   -0.0510 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2303    1.5014   -1.1075 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7172    0.1058    0.0741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.6573   -0.0062 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1731   -0.2049   -0.1222 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9851    1.5319    0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4985    1.6074    0.0202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4658   -0.4482    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8562    0.1486   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6993    0.3565    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9741   -0.2088   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -1.8521    0.0396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1220   -1.5958   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -2.4175    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1793    0.6691   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5465    2.0341   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6100    2.0088    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8540    2.1286   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295    2.0689    0.9130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6193    1.4417    0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334   -2.5265    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -2.0549   -0.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1105   -3.4974    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9122    0.4897   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4523   -1.1791   -0.1648 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
47795

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.44
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.15
16 1.16
2 -0.34
21 0.15
22 0.15
23 0.15
24 0.15
25 0.4
26 0.4
3 -0.34
4 -0.43
5 -0.49
6 -0.85
7 0.37
8 0.06
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 6 donor
3 5 6 10 cation
5 4 5 7 8 10 rings
6 9 11 12 13 14 15 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>
3

> <PUBCHEM_CONFORMER_ID>
0000BAB300000001

> <PUBCHEM_MMFF94_ENERGY>
41.3522

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10465860 228 18267028258241745856
10608611 8 18264486183438023741
10980938 120 18410856525317039499
11132069 177 18334853943820179089
11471102 20 18411134693184899438
11543360 7 15625934395585205385
12346645 44 18411699868089492667
12932764 1 17346019105262263939
13081056 2 18342738524359678273
13380535 76 18408042913737787706
14251717 144 18409448068223079487
14325111 11 18410856516985522235
14415576 193 18409169870169174734
14897335 6 18411417314875829446
15196674 1 18338797806445981889
15375358 24 18040155111219651723
15375462 6 18338234864940090015
15442244 35 17907580220483382883
15536298 74 18341895130242783422
15775835 57 18272370871288141911
15848700 24 8142091948360657250
170605 34 18334013865265147019
17802600 8 18411976944961923320
18186145 218 18341057298092517717
20645477 70 18269552741709224071
21267235 1 18339652156834967095
21501502 16 18268148648143300241
21524375 3 18410573989668334866
221490 88 18266187140648039003
22854114 111 18337392643017054851
23402539 116 18341886428686306878
23402655 69 18270392794531063917
23559900 14 18124586488457073035
25 1 18412825759522510146
25610 137 18412265013230138185
2748010 2 18337121089446725871
3071541 37 18335708213063559286
366044 4 18410011056936948322
449060 62 18410578370460831363
474 4 18186526509418178533
4990 188 17846788390245556734
5104073 3 18337674101457358555
537710 114 18411421726144904497
57096353 35 18343295973024132493
58051976 378 18412825785239592679
6333272 397 18334860545021220345
69090 78 18131066064818545062
7364860 26 18198624333054085614
81228 2 17762324117458931186
81539 233 18259983760236228863
9709674 26 18338241457894873907
9999458 23 17676490553780081246

> <PUBCHEM_SHAPE_MULTIPOLES>
292.51
8.03
2.03
0.69
4.21
0.57
0
-2.67
-0.26
-0.83
0.02
-0.32
-0.16
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
626.783

> <PUBCHEM_SHAPE_VOLUME>
164.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$