2148
  -OEChem-06042102303D

 24 24  0     0  0  0  0  0  0999 V2000
   -1.0148    1.6696    0.8112 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9484   -0.2200   -1.5425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9230   -0.1561   -0.4268 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4812   -0.5907    0.5870 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8299   -0.4894   -0.5444 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7829    0.2540    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6184    0.5115    0.5909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741    1.2569   -0.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3355   -0.9957    0.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4709   -0.2396   -0.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    1.0101   -0.5418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796   -1.2425    0.2984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -0.4942    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7037   -0.2738   -0.4209 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1617    2.2359   -0.4917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7641   -1.7940    1.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1339   -1.5067    0.3235 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5243    1.7993   -0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1008   -2.2181    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0913    0.3373    1.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2157   -1.4380    1.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2308   -1.3956   -0.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4041    0.2371   -0.9509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -0.0764   -2.3457 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2148

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.1
11 -0.15
12 -0.15
13 0.36
14 0.66
15 0.15
16 0.15
17 0.37
18 0.15
19 0.15
2 -0.65
22 0.4
23 0.4
24 0.5
3 -0.57
4 -0.73
5 -0.9
6 0.09
7 0.54
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 2 3 14 anion
6 6 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000086400000001

> <PUBCHEM_MMFF94_ENERGY>
41.6518

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 15792553189942579199
11401426 45 18333730243326761418
11471102 20 18334015016643228396
12251169 10 10519982668940016617
12500047 106 16226052227387403154
14252887 29 10880004557706176644
14576447 43 18412541020307623998
14911166 2 18260833704547261898
14943859 89 14707208816328930449
14993402 34 18343585148465955678
15775835 57 7997967968518394683
18186145 218 17894347795790922961
200 152 18413670201379251800
20201158 50 18260551116815429627
20361792 2 17846771936368523477
20645477 70 18114743741880001786
20671657 53 18408887308819160052
21119208 17 18408324392961629047
22485316 2 16702304537690933814
23402539 116 18201721721723113636
23402655 69 18260825964884312981
23557571 272 16917074321756784912
23559900 14 18337393842183336248
25 1 17676201351539916291
2748010 2 17975993268894015842
4028521 119 16226034583978145271
42 15 12751242505906813507
57096353 35 18339375123017802172

> <PUBCHEM_SHAPE_MULTIPOLES>
260.54
8.37
1.25
0.97
3.34
0.18
0.13
-1.3
2.66
-0.68
-0.18
0.61
0.05
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.962

> <PUBCHEM_SHAPE_VOLUME>
148.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
