18196
  -OEChem-05122413443D

 35 34  0     0  0  0  0  0  0999 V2000
    0.0010   -0.4569   -0.1638 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6481    0.2216    0.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6499    0.2044    0.2570 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1993    0.2008    0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2031    0.2197    0.3206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.4493   -0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4494   -0.4589   -0.2399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0172   -1.8676    0.2262 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6490    1.6288   -0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8499   -0.4499   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8510   -0.4230   -0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6240    1.6303   -0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2347    0.1729    1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1385    1.2511    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1404    1.2564   -0.0261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.2330    1.4186 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080   -0.4383   -1.3418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340   -1.4906    0.0764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5254   -1.4951    0.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4191   -0.4637   -1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8387   -2.4191   -0.2392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0751   -1.9992    1.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481   -2.4247   -0.1407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9266    2.2177    0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4607    1.7635   -1.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6204    2.0871    0.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7505    0.0205    0.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9171   -0.4274   -1.3344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8713   -1.4959    0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8905   -1.4851   -0.0297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8960   -0.3392   -1.3884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7535    0.0362    0.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168    2.1822    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5980    2.0879    0.1421 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3999    1.8148   -1.1291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18196

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
21
16
17
30
31
6
7
27
28
19
34
10
14
23
29
8
12
11
35
4
20
25
5
15
24
36
18
22
32
33
9
2
3
13
26

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.81
10 0.27
11 0.27
12 0.27
2 -0.81
3 -0.81
4 0.27
5 0.27
6 0.27
7 0.27
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
1 2 cation
1 3 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000471400000001

> <PUBCHEM_MMFF94_ENERGY>
30.1038

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410856563940038122
114248 4 16630805525629929399
122479 349 18261958547839337346
12346645 44 18408602531123271131
12815109 37 9511462221132044079
13081056 2 18411136947990112173
14123238 8 17846216674306043023
14252887 29 11819275521176532240
14325111 11 18410856559655704827
14415576 193 18411422804149794156
177051 138 9511471021852440472
17834072 33 18343016735477514975
17834076 25 14273453674110602655
18186145 218 18408316688122551012
187816 3 17632861931814838738
20281407 28 9439404635662906366
20645477 56 18338231691112505416
20645477 70 17561092358626899798
20719005 15 18413107264242128086
20828058 44 8286197253759099137
21119208 17 17060338517754841172
212847 35 18333733524808713876
22485316 2 9583519810722088884
23402539 116 18272645732004732364
23402655 69 18131070420210678180
265663 24 18273211997541128278
366044 4 18409448094051327762
4047638 21 18409167736192881704
42788 4 18410855464423129101
4990 188 18059861644838576014
6430166 295 18410289194765995104

> <PUBCHEM_SHAPE_MULTIPOLES>
232.01
10.22
1.47
0.66
0.07
0.15
0
1.95
-1.01
0.01
0.01
-0.01
-0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
420.635

> <PUBCHEM_SHAPE_VOLUME>
150.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$