71103215
  -OEChem-04262400413D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.8924    1.6859   -0.6653 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0197   -0.3017   -0.0818 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4518    0.6210    0.5385 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3673    0.0747   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1261   -1.0483    0.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    0.5167   -0.3560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5028    0.0720   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.6309    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227   -2.1102    0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -0.9471    0.3220 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    1.2966   -0.4066 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1504    0.2675    0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3904    1.3728   -0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1021   -0.9372   -1.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6478   -0.0220    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4591   -0.9968   -0.6018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2412    1.7112    1.4655 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    0.3758    0.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9936   -2.1409    0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4685   -3.1195    0.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1241   -1.8140    0.6039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4330    2.1782   -0.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8730    2.3187   -0.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6210   -1.5624   -1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5316    0.2618    0.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2171   -1.6748   -0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3570    1.4924    2.0696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1010    2.6289    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1132    1.8095    2.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9490    0.6729    1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1140   -0.5787   -0.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0116    1.1154   -0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7 14  2  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 13  2  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  2  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71103215

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
14
21
22
5
18
23
4
17
1
11
6
9
10
3
20
15
7
12
16
19
8
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 -0.15
11 -0.15
12 -0.14
13 -0.15
14 -0.15
15 -0.3
16 -0.15
17 0.26
18 0.14
19 0.15
2 0.29
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.05
4 -0.15
6 0.66
7 -0.24
8 -0.3
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 3 cation
5 2 4 5 8 9 rings
5 3 7 14 15 16 rings
6 4 5 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
043CF2EF00000002

> <PUBCHEM_MMFF94_ENERGY>
39.5628

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.461

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18333728022623090438
11615757 297 18410571781959965273
12107183 9 17623297065411208675
12236239 1 18272369771686765407
12346645 44 18342459218494270547
12644460 14 17967809419365579578
12916748 109 18060145357324293114
13140716 1 18116434937066131096
13380535 76 18334013917227007498
13583140 156 15647049399763097432
13862211 1 18261104167576115210
14251764 18 18409724068218950082
15196674 1 18335416820911948852
15209294 21 18271811181025299785
15375358 24 17312819360309615395
15536298 74 18341896260088181694
15848702 151 18201726098316050158
17862501 102 18410568487841297170
18186145 218 18410855443270098230
19050596 39 18412546500785750257
19422 9 18272652320584830039
200 152 18411692197631265095
20279233 1 16660365870373842731
204376 136 18041001777690331794
20645477 70 18042109990779723575
21033648 29 17023448841738886868
21065198 48 18342739564189975123
21267235 1 18409736178792621006
21524375 3 18408603690806866338
22854114 59 18333168362303290456
23402539 116 18343577460616849428
23402655 69 18410568457591909965
23536379 177 17132120130638438206
23557571 272 16988850470666417264
26918003 58 17530684316356313297
2916195 48 17846206800624915296
34934 24 18263640672129196085
474 4 18334017215397556104
474229 33 18260828224068966834
4990 188 17989214737357051334
5104073 3 18337107865236790266
602551 16 16271351036830993935
633830 44 18411708672835798878
69090 78 18410570721461914782
7495541 125 15482382174800869578
9981440 41 17189521504913659352

> <PUBCHEM_SHAPE_MULTIPOLES>
354.6
10.09
1.78
0.9
1.43
0.14
-0.11
-1.11
-0.32
0.01
-0.24
-0.66
-0.16
-1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
783.856

> <PUBCHEM_SHAPE_VOLUME>
192.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$