3052776
  -OEChem-04242401493D

 26 27  0     1  0  0  0  0  0999 V2000
   -1.6184   -0.2929    0.0588 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4650    0.4301    0.5704 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3115    1.7967   -0.1292 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806    2.1520   -0.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8637   -0.1969    0.2547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7983    0.7890   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2379   -1.5296    0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1143    0.4631   -0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8585    0.3911    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601   -1.8686    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911   -0.8797   -0.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0193   -0.3327   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9733   -0.9216   -0.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267    0.5610    1.6590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9307    2.5791    0.3225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5979    1.7247   -1.1893 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4237    2.6488    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    2.7767   -0.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6339   -1.2293    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5304   -2.2991    0.6224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8386    1.2276   -0.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556    0.4807    1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    1.4028   -0.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -2.9077    0.0850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -1.1626   -0.5399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8194   -1.4440   -0.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  3  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3052776

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.9
10 -0.15
11 -0.15
12 -0.2
13 -0.18
19 0.36
2 0.41
20 0.15
21 0.15
24 0.15
25 0.15
26 0.18
4 0.14
5 -0.14
6 -0.14
7 -0.15
8 -0.15
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 1 donor
1 13 hydrophobe
5 2 3 4 5 6 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
002E94E800000001

> <PUBCHEM_MMFF94_ENERGY>
26.9157

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.454

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18335701667132116204
11769659 78 18341612555791147401
11806522 49 18412825797855332568
12032990 46 18411422769484035502
122479 349 9583219657011748829
13862211 1 18409166580926339570
14251717 144 18409729577543808071
14252887 29 17917718984875771390
14576447 43 18341328972117707615
14993402 34 18342462546946283975
15477762 27 18411138051954689967
15757776 16 18408322164005601146
16945 1 18262534636335106936
18186145 218 17603301553586731049
19422 9 18272376338886933307
200 152 18272649061147530131
20201158 50 18260271840919899355
20606313 2 18334858337466078468
20645477 70 18411417336904495607
20671657 53 18411421687442492293
20871998 22 18199755738913543670
21256008 61 18412826897483017873
21501502 16 18192156992732199360
21501925 9 18410848846100065858
21637258 2 16414924041663285742
221490 88 18191594257611746907
23402539 116 18337104554080949670
23402655 69 18409164394624078981
2748010 2 17903656403181931552
2871803 45 18334012765800972423
3060560 45 18409445916307580686
33824 294 18337668719372738450
581208 293 18410572915847168744
7364860 26 18271804691356128176
94968 8 18411139134154729182

> <PUBCHEM_SHAPE_MULTIPOLES>
262.55
7.41
1.92
0.71
9.6
0.37
0
-3.25
1.5
-1.18
0.04
0.09
-0.02
-0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
552.289

> <PUBCHEM_SHAPE_VOLUME>
149.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$