5310967
  -OEChem-04262416033D

 26 26  0     0  0  0  0  0  0999 V2000
   -4.6503    0.2085    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0461   -1.4870   -0.1490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3304    0.6611   -0.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889   -0.3134    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    0.1439   -0.6054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0894    0.7893    0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4862    0.3261    0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5708   -0.6965    0.6811 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060    1.2155    0.3177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.9967   -0.1774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8152    0.7486    0.3555 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -0.5993    0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    0.8017   -1.6883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    1.6453   -0.1582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2452   -1.2885   -0.4586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9735   -0.4601    1.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7563   -0.7884   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9442    0.3325   -0.9607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1093    1.7370    0.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -0.8223    1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5951   -1.6787    0.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5821   -0.2796    0.6462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    2.2686    0.4998 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0389   -1.7564   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    1.4186    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0331   -1.0133    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5310967

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.9
10 0.16
11 -0.15
12 0.16
17 0.15
18 0.36
19 0.15
2 -0.62
23 0.15
24 0.15
25 0.15
26 0.15
3 0.14
4 0.27
5 -0.29
6 -0.18
7 0.03
8 0.27
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 2 acceptor
6 2 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
005109F700000001

> <PUBCHEM_MMFF94_ENERGY>
20.6372

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17846501456159794793
12032990 46 18334294236408791364
12932764 1 17346018026898795388
13922767 16 9223228550982970630
14123238 8 18333169483622051101
14252887 29 18341337720802409631
14455015 7 18335425638416828835
15477762 27 18334013870061040324
17834072 33 18130783508084763879
20279233 1 17894917329802589123
20432913 95 18408610262243758739
20645477 70 18341047423947295886
20724930 31 18113901567580635205
21119208 17 11674876701939457329
212847 35 12391517481486404202
22485316 2 18335698343307502975
23048698 100 17846501439101102025
23402539 116 13623520264968227639
23557571 272 17313378994020991637
26918003 58 18410854365328207009
3060560 45 11386364820925846352
33824 294 18408321073279379258
42 15 18411703175478048173
449060 50 18410571833436490317
5104073 3 18340199674881139520
522135 26 18272089392100801548
77779 3 18410575067857970501

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
10.51
1.2
0.74
12.41
0.14
-0.01
2.02
2.17
-0.91
0.01
0.24
-0.02
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
472.388

> <PUBCHEM_SHAPE_VOLUME>
138.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$