3614
  -OEChem-06042102313D

 20 20  0     0  0  0  0  0  0999 V2000
    1.9396   -0.2576   -0.0668 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3991    1.3404    0.0059 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8548   -0.3152   -0.2143 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5864    0.0336    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1224    0.1345    0.3325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4391   -0.2415   -0.5598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7776   -0.8746    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6633    1.0710   -0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2230   -0.8907   -0.2460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7267   -0.7625    1.4217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9012    0.9711    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1378   -1.1839   -1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2954    0.5483   -1.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163   -1.9358    0.4999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4165    1.7899   -0.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7611   -0.8431    0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703   -1.9305   -0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7763   -0.3605   -1.0254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435    0.5565    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9977   -1.0437    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3614

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.05
14 0.15
15 0.15
19 0.36
2 -0.57
20 0.36
3 -0.99
4 0.18
5 0.05
6 0.27
7 -0.3
8 0.04
9 0.26

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 3 cation
1 3 donor
3 1 2 8 cation
5 1 2 5 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00000E1E00000001

> <PUBCHEM_MMFF94_ENERGY>
1.9527

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 13542462068444566955
11062470 55 16773794801093401891
12897270 3 18186516614140485199
12932764 1 17168133564311490563
14128692 85 18273214209443783446
14325111 11 18336827593209611211
21040471 1 18046913950544500048
21293036 1 18186806880825664502
29004967 10 18335426759366077664

> <PUBCHEM_SHAPE_MULTIPOLES>
170.27
4.99
1.1
0.72
2.64
0.23
-0.02
-1.42
0.93
-0.6
0.03
0.15
-0.02
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
340.195

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
