2895
  -OEChem-04242419463D

 42 44  0     0  0  0  0  0  0999 V2000
   -2.9706   -2.1775    0.5901 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776   -0.1813   -0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5583   -0.6630   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    1.2320   -0.4487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2013   -0.7192   -1.2235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7721   -1.0785   -0.9669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1334   -1.8627   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2286   -0.4014    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0618    1.9091    0.7536 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6150    0.2973    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6971    1.2760    1.9223 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2251   -1.3659   -1.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    1.9209   -1.4971 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374   -0.8873    0.9695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3417    3.2496    0.8885 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5281   -1.8266   -1.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2361    3.2543   -1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1829   -1.5905   -0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9816    3.9177   -0.1557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8326   -3.2976    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2660   -1.0055    1.4159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3223   -0.5769   -2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5456    0.2018   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5016   -2.1243   -1.1051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -1.5845   -1.0587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8970   -2.7466   -1.4321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9840   -0.0128    2.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3921    1.6841    2.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7355   -1.5585   -2.3853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0386    1.4421   -2.4569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0738   -0.7174    1.9013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1554    3.7933    1.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0291   -2.3694   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7235    3.7747   -2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1963   -1.9517    0.1002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2779    4.9556   -0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5944   -4.1861    0.3756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8954   -3.0660    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6686   -3.5715    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2391   -0.5605    1.1776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4917   -0.2369    1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2817   -1.2842    2.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  2  0  0  0  0
  4  9  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 33  1  0  0  0  0
 17 19  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2895

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
10
3
4
6
9
8
12
1
2
11
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.81
10 -0.18
11 -0.18
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.06
20 0.27
21 0.27
24 0.15
27 0.15
28 0.15
29 0.15
3 0.03
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.03
5 0.14
6 -0.29
7 0.27
8 0.03
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
6 3 8 12 14 16 18 rings
6 4 9 13 15 17 19 rings
7 2 3 4 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
00000B4F00000005

> <PUBCHEM_MMFF94_ENERGY>
79.9558

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.311

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 13753346066595804854
11244481 83 17681556157945860995
121448 382 17836633133116006468
12714826 92 18270967830227303878
12716301 132 18052513505297550976
12788726 201 18115600248436540419
13140716 1 18410857659404702989
13681431 1 18191585461381230405
14955137 171 17836375113308873728
16945 1 18195240018893699740
17357779 13 18129074802279552045
17980427 26 13645930553398403484
1813 80 18339935907880581159
20600515 1 17825354540549064445
20645476 183 17833263121750681980
20739085 24 18127124410428067488
21330990 113 17913509955638166057
21452121 99 18049705339921160704
22182313 1 17703208643633057738
23419403 2 17917695899199715417
23557571 272 18339910520945839076
23559900 14 17270020707591785310
2748010 2 17627185157876512736
3380486 145 17844782941050023126
35225 105 18046624508482590257
3759504 43 17835525916638524852
4409770 3 18195807371199194383
4921388 177 18122345684012353494
576247 118 18409727399937236831
59554788 281 17404839476929010642
6992083 37 17774719865627143543
81228 2 18266451023443493077
9981440 41 17268871764673430458

> <PUBCHEM_SHAPE_MULTIPOLES>
427.19
5.85
4.31
1.83
2.31
3.02
0.32
-7.14
0.54
-4.46
-0.02
0.05
0.16
1.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
922.623

> <PUBCHEM_SHAPE_VOLUME>
232.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$