64295400
  -OEChem-04262409443D

 32 34  0     0  0  0  0  0  0999 V2000
    2.9214    0.2654   -0.3371 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5855    0.1303   -0.1634 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563   -1.8429    0.0225 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8989    1.7091   -0.5445 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.5636   -0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8361    2.6621    0.6129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7639   -0.5213   -0.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4991   -0.6511    0.0201 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8298   -2.5638    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -2.0167    0.2085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7672    0.0454    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9973   -4.0336    0.3944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -0.2876   -0.9425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0225    1.0494    0.9395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574    0.3836   -0.9568 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2451    1.7205    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126    1.3877   -0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3555    1.9830   -1.4436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3191    3.3868   -0.8751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9506    2.0926    0.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8623    2.2573    1.6172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2255    3.5497    0.5020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7964   -0.2474   -0.3304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3201   -2.6271    0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4777   -4.5839   -0.3964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -4.3166    0.3638 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -4.3375    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5538   -1.0634   -1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    1.3206    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7103    0.1254   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    2.5019    1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645    1.9104   -0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1 23  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64295400

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
14
5
11
6
7
8
15
3
2
12
13
10
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.67
10 -0.15
12 0.14
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 0.1
2 -0.62
20 0.1
21 0.1
22 0.1
23 0.4
24 0.15
28 0.15
29 0.15
3 -0.62
30 0.15
31 0.15
32 0.15
4 0.07
5 -0.2
6 -0.2
7 0.72
8 0.31
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 2 acceptor
4 1 2 3 7 cation
6 11 13 14 15 16 17 rings
6 2 3 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03D511E800000001

> <PUBCHEM_MMFF94_ENERGY>
50.6251

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11725454 13 16952220258325670933
12173636 292 18266458895886269180
12403259 327 15502373465136991357
12553582 1 17689435984073069039
12788726 201 17468750140951076194
13134695 92 17830450583575540135
13140716 1 18334577945032513050
13583140 156 16879055537240079617
13955234 65 18264210219004646107
14123255 52 18410012177770516148
14178000 15 17906449922651400282
14250199 8 18269276768358363279
14787075 74 18126562560323968263
15342168 16 18261118503834350669
15842332 3 17987792991708013127
16945 1 18191871128103882715
1741750 31 18266177417020824784
1813 80 17479461140219978039
18186145 218 18411423899092271548
19765921 60 18272087231600389449
19784866 34 18412262860998251529
204376 136 18335142041478289157
20510252 161 18051980512788745274
20671657 1 18338801104575112270
21041028 32 17471863497876214538
21499 59 18409164441494179317
21524375 3 18342454867845276644
21639500 275 18336256834831598695
22182937 141 18196382639081994816
2255824 54 18268148664912206398
22907989 373 17544483410612808492
23557571 272 17765163048171112548
23558518 356 18044377369030661106
23559900 14 18193831553489581219
25 1 18411422817024146428
2748010 2 18190198921373766150
283562 15 18048876600080368011
3071541 12 18339083679242798638
3091708 16 9189312989395459058
4175511 71 17691976959749739543
474 4 18410571769006530729
526903 126 18199465648295844609
5486654 2 18050007989377089911
6333272 397 18410293657047235089
633830 44 18271814509725057677
7364860 26 18266741285881145006
7615 1 17986659377913468753
77492 1 17914889843074065463
81228 2 17613733925774542546
84936 182 18343017774612057584
9981440 41 18337664329789646530

> <PUBCHEM_SHAPE_MULTIPOLES>
334.91
7.15
3.86
0.89
1.79
3.17
0.01
-7.25
-0.92
-3.7
0.81
0.49
-0.21
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.029

> <PUBCHEM_SHAPE_VOLUME>
182.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$