45933887
  -OEChem-10181912043D

 25 25  0     1  0  0  0  0  0999 V2000
    0.7944    1.0919    0.5831 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1001   -1.8475    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559   -2.3575   -0.6839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5460    1.9641   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.6945    0.0341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9001    0.9500    0.0936 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.8312   -0.1892 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2237   -1.2358    0.1308 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5673    0.4971    0.4963 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1964   -0.0802   -0.1324 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5031    1.5675    0.2122 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6157   -0.4127    0.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3665   -0.7685   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2905   -1.5604    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914    0.3206    1.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    0.1584   -1.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7110    2.4549    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0056   -1.2922   -0.2014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500   -0.5874    1.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1445    1.7948    0.6085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5913    0.2454    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -1.9169    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -2.0705   -1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036    2.8729   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    0.4632    0.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  4 11  1  0  0  0  0
  4 24  1  0  0  0  0
  5 12  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45933887

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.36
21 0.36
22 0.4
23 0.4
24 0.4
25 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.99
7 0.28
8 0.28
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 cation
1 6 donor
6 1 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
02BCE53F00000001

> <PUBCHEM_MMFF94_ENERGY>
22.1319

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8017503197973243313
12524768 44 18266748978178069651
13024252 1 16153423943743569208
13380535 76 18340482257927737211
15775835 57 18408605846917170984
161256 15 18051142388591324231
16945 1 18341624659046014769
18185500 45 17116068647509171571
193761 8 17547856252461482408
20588541 1 18339645542542711051
20871998 184 18342742961092530615
21040471 1 18267588996260532049
23235685 24 18341888546063160977
23552423 10 18117277175478166088
241688 4 16396343110649368706
2748010 2 18267861859886005305
369184 2 17022901229229535240
5084963 1 17823128106717199079
528886 8 18412538812451386107
6333449 129 18342170115882495536
66348 1 18339357594834111443

> <PUBCHEM_SHAPE_MULTIPOLES>
212.63
3.61
2.13
0.77
1.66
0.56
0.09
-0.54
-0.37
-0.54
0.38
-0.05
-0.13
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
422.071

> <PUBCHEM_SHAPE_VOLUME>
123.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$