2160
  -OEChem-09042101083D

 44 46  0     0  0  0  0  0  0999 V2000
    2.9255   -2.2076   -0.6183 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8781    0.8302   -1.7939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3777    1.0834   -1.9473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2112   -0.2046    0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -0.1607   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1917    1.8189   -0.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6077   -0.6335    0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2660    1.1871    0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175   -1.1310    0.9399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469   -0.8064    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6907   -0.5987   -0.8950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6453    3.1390   -0.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2287   -1.5144    1.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7849    1.8854    1.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670   -1.9499    0.8104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2775   -1.4823    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    3.8236    0.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5454   -1.9393    1.0930 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2324    3.1981    1.4466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7758   -3.3271   -1.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2559   -1.0103   -1.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2326    0.4715   -2.7701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3876    1.7845   -1.6021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2172    1.6791   -2.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1675    0.1451   -2.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4325   -2.1774    1.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2457   -0.7073    2.3252 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5174    0.1291    0.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -0.2408   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5950    3.6448   -1.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6936   -1.8748    2.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310    1.4238    2.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1031   -1.6988    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8050   -2.8521    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3053   -1.8028   -0.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5110    4.8465    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9969   -2.6188    1.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307    3.7338    2.3034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5109   -4.2337   -0.4709 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8396   -3.1198   -0.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -3.5570   -2.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2702   -1.2456   -2.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2396   -0.6031   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.2228   -1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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  5  1  0  0  0  0
  2 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3  6  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  1  0  0  0  0
 11 29  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2160

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.81
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.27
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 0.14
20 0.27
21 0.27
26 0.15
29 0.15
3 0.14
30 0.15
31 0.15
32 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.06
5 -0.14
6 -0.14
7 0.03
8 0.03
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
6 5 7 11 13 16 18 rings
6 6 8 12 14 17 19 rings
7 2 3 4 5 6 7 8 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>
0000087000000003

> <PUBCHEM_MMFF94_ENERGY>
74.9208

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.311

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 16830947123537269006
11244481 83 18337109080739018751
12788726 201 17833265329047328426
12841375 5 18338520870811898776
13149001 5 18045472293221558021
13533116 47 18268438013524183651
13681431 1 18412265060005325616
14790565 3 17684924705202526973
14863182 85 17398121933277544995
15475509 8 18124875664852944957
16945 1 18267300022329120401
1813 80 17988095412554905150
18915476 22 18196637700167882733
19765921 60 12973892532447312919
20600515 1 17900231171000550584
20645476 183 17186727113448952600
21330990 113 16912843254831448093
22182313 1 17605259874201525671
22907989 373 18049731715568806294
23419403 2 17826194589181763388
23557571 272 18265040341836100362
23559900 14 18116145761271113469
2748010 2 17677878206041831871
3729539 64 18119547659260069236
4921388 177 17764874589683417782
57262259 84 18123193402781728062
576247 118 18341044121233021794
59554788 248 17467325139115447509
6442390 28 17188140526771882635
7364860 26 18266458904586992945
81228 2 18053092922361515080
84936 31 18127400370434537712

> <PUBCHEM_SHAPE_MULTIPOLES>
427.19
5.97
4.24
1.78
3.2
2.35
0.27
-6.79
0.8
-4.59
-0.12
-0.19
0.3
1.72

> <PUBCHEM_SHAPE_SELFOVERLAP>
915.899

> <PUBCHEM_SHAPE_VOLUME>
234.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$