92892
  -OEChem-06302404483D

 28 29  0     0  0  0  0  0  0999 V2000
    0.1205   -0.2635   -0.0310 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6885   -1.7879    0.0248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7672    0.8477   -0.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1755    0.3568   -0.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4613    0.0179   -0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8485    0.1017   -1.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8197    0.1533    1.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3829   -1.0231   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7480   -0.7369    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8869    1.3414   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1825    0.5886    0.0149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1655   -0.3571   -1.1863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1366   -0.3056    1.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2521    1.6277    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8096   -0.5610    0.0342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    1.4501   -0.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6116    1.4849    0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3573    0.2539   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3060    0.3458    2.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0356   -2.0534   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2242    2.1991   -0.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2436    0.8248    0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917    2.6595    0.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6894   -0.5565   -2.1166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6379   -0.4650    2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8349   -0.9186    0.0541 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3737   -2.7489    0.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6784   -1.5812    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 27  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  2  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 14  2  0  0  0  0
 11 22  1  0  0  0  0
 12 15  2  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 23  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
92892

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
24
14
4
25
9
22
16
29
11
15
2
12
3
21
10
7
17
20
8
23
5
13
18
19
26
30
6
27
28

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
18 0.15
19 0.15
2 -0.9
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.4
28 0.4
3 0.42
4 -0.14
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 4 6 7 12 13 15 rings
6 5 8 9 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
00016ADC00000001

> <PUBCHEM_MMFF94_ENERGY>
57.1453

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 16298391253721361017
10912923 1 17632579378780049289
11471102 20 18408885153035604284
11615757 297 18343582953684887465
12236239 1 17775568649642703113
13167823 11 18202845465371835487
13296908 3 17822009817629483533
13760787 5 18343020003684012893
13862211 1 18337951170151771522
14386348 63 17749111101575488515
14455015 7 18260555502008680803
15242439 84 17676202455472936335
15375462 189 17989205940747044851
15961568 22 15719961362028984788
17870717 6 16805609140274046891
18186145 218 17603303739261140401
19026448 4 17676204684339553269
19026448 5 17775568653953527201
19050596 39 17632860823718414555
19422 9 17846499240093677061
1986462 14 16588022407549553405
200 152 18342453747011838481
20279233 1 17603585239991570785
20281475 54 18059850696914086887
20325693 3 15647057041058478155
20432913 95 18410576188548879931
20645477 70 18335135376079513814
21065201 7 16515678948814776297
22646028 1 18060135440186745415
22646028 28 18060416919558708751
23402539 116 18202561752674926473
23402655 69 18412259532271879796
23557571 272 17095233726860055797
23559900 14 17095238107900354626
23596394 208 17603858962573735978
26918003 58 18334576854105239793
2871803 45 18040431070878008106
312423 11 18339939137943972460
3268164 11 15864057802646529991
42 15 17060339600044512182
474 4 17771332360517650928
5104073 3 18410290268455455688
5281201 14 17967533467242109828
573450 72 17203609276827189283
69090 78 18334857255219092923

> <PUBCHEM_SHAPE_MULTIPOLES>
297.84
10.91
1.31
1.01
1.08
0.02
0.01
2.59
0.12
-1.9
0
1.4
0.02
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.724

> <PUBCHEM_SHAPE_VOLUME>
165.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
