7061
  -OEChem-04252413313D

 26 26  0     0  0  0  0  0  0999 V2000
    1.2182    0.0008   -0.0060 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    1.1702   -0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -1.1632    0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1922    0.0002   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2006    2.1302    0.7018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -2.1358   -0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8911    1.1299   -0.4288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8882   -1.1302    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2861    1.1293   -0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2831   -1.1306    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9820   -0.0008    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326    0.8512   -0.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.6732   -1.3104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366   -0.8404    0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5042   -1.6565    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2642    2.5178    1.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7447    1.6396    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7980    2.9818    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -2.5283   -1.0998 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7411   -1.6536   -1.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7983   -2.9835   -0.3455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134    2.0458   -0.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4079   -2.0455    0.7517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8313    2.0098   -0.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8262   -2.0115    0.7585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0680   -0.0013    0.0057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 11  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7061

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
10
1
8
7
6
9
5
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.84
10 -0.15
11 -0.15
2 0.37
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
3 0.37
4 0.1
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 cation
6 4 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00001B9500000004

> <PUBCHEM_MMFF94_ENERGY>
35.5352

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18269836566048440940
10857977 72 17970626518136898769
12326174 3 17704080611639962548
12524768 44 18335138708805057599
12897270 3 18337113487312128125
12932764 1 18272096036415176005
13380535 21 18336000734300100497
13380535 76 18264199373863888258
14325111 11 18335420158275806013
14648413 74 18410573955202906624
15219456 202 18409448098134811168
161256 15 18335145292763043119
16945 1 18412545409558075783
17990270 104 18411699846599078790
18380122 1 18190744326300900121
19973954 147 18409730634111076593
20201158 50 18410854317772706910
20645477 70 18411975863184215391
20711978 78 18342731914594634788
20711985 344 17119749284511695734
20715346 28 18114185246097101897
20871998 184 17832431164910228115
21501502 16 18409167714132515205
23552423 10 18113341907456345471
2748010 2 18260548926756369095
369184 2 18410290333058935569
5084963 1 17604154714079422933
7364860 26 18342458140705256070

> <PUBCHEM_SHAPE_MULTIPOLES>
221.39
4.27
2.18
0.8
1.05
0
0
0
0.01
-1.64
0
-0.16
0
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
442.527

> <PUBCHEM_SHAPE_VOLUME>
131.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$