3014378
  -OEChem-12282221443D

 22 23  0     0  0  0  0  0  0999 V2000
   -0.7986   -0.9273   -0.2548 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8052   -0.6713    0.8531 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8678    0.7911    0.0235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.5611   -0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415    0.0426   -0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406    1.7639    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4682    1.3897   -0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1560   -0.4055   -0.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2215    1.1374    0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4914   -1.5271   -0.0893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031    0.1507    0.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8372   -1.1830    0.0593 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033    2.8190    0.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2515    2.1396   -0.1616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7352    0.3380   -0.9914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1753   -1.3249   -1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5187    2.1786    0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2308   -2.5791   -0.1902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2480    0.4221    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5966   -1.9595    0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7597   -0.9877    0.6861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8860    0.1980    1.3799 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  2  0  0  0  0
  4 10  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  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
  8 16  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3014378

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 0.15
14 0.15
17 0.15
18 0.15
19 0.15
2 -0.99
20 0.15
21 0.36
22 0.36
4 0.31
5 0.17
6 -0.15
7 -0.15
8 0.41
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 cation
1 2 donor
6 1 3 4 5 6 7 rings
6 3 4 9 10 11 12 rings

> <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>
002DFEEA00000002

> <PUBCHEM_MMFF94_ENERGY>
30.4964

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18342175591791666111
11132069 177 18271232906733833738
11471102 20 18411130351189111197
11471102 22 18337401507961448971
11543360 7 15647346259212630399
12032990 46 18409733945404248310
12932764 1 17560788935960818652
14252887 29 18272101499540165139
14325111 11 18411415085872120924
15501101 241 18410854399340129845
16945 1 18340477954407274036
17844478 74 18259705592668912949
193761 8 17763743191648288615
19973954 147 18268426832990575668
20201158 50 18334573546917274067
20645477 70 18340476786456037135
20871998 22 18270972227883431366
21501502 16 18339080363475129648
21501925 9 18336813213675045642
23402655 69 18196632035813330341
23463225 33 18410291397873266876
23552423 10 18262237707833820244
23559900 14 17191223029892683822
25610 137 18408045125619324461
2748010 2 18268421339600823252
5084963 1 18271802389517044208
528886 8 18340760546186199474
53812653 166 18129092506298445096
8809292 202 18186806910690417491

> <PUBCHEM_SHAPE_MULTIPOLES>
236.99
5.21
1.66
0.69
2.11
0.28
-0.03
-1.39
-0.67
-0.35
0.01
0.23
-0.04
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
515.195

> <PUBCHEM_SHAPE_VOLUME>
128.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$