20329954
  -OEChem-05062418033D

 28 28  0     1  0  0  0  0  0999 V2000
   -2.4917    1.9307    0.7854 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8437    0.0670   -0.7719 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -0.8101    0.4227 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421   -0.4351   -0.0840 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4699   -0.9466    0.9003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4719    1.0916   -0.2780 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0530   -0.6728    0.4555 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5213    1.6249   -1.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5777    0.5146    0.8272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -1.6078   -0.3263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868    0.7670    0.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9345   -1.3554   -0.7364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -0.1680   -0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3947   -0.9230   -1.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6244   -0.5017    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5859   -2.0294    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4967    1.3703   -0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    1.6075    0.6845 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5328    1.5378   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3404    2.6866   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819    1.0928   -2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5759   -0.6170   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8993   -1.8166    0.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0514    1.2412    1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1439   -2.5354   -0.6239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4512   -2.0921   -1.3458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8719    2.4545    1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1508   -0.6877   -1.3029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3  4  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  2  0  0  0  0
 10 25  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20329954

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.53
10 -0.15
11 0.08
12 -0.15
13 0.08
2 -0.53
22 0.36
23 0.36
24 0.15
25 0.15
26 0.15
27 0.45
28 0.45
3 -0.99
4 0.27
5 0.14
7 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 cation
1 3 donor
1 8 hydrophobe
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
18

> <PUBCHEM_CONFORMER_ID>
013635E200000001

> <PUBCHEM_MMFF94_ENERGY>
20.2049

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 17988350504043154485
12162725 195 18410575080658229542
12491281 212 18337402598893730296
12932764 1 17988087802215397170
14250199 8 18333454261455174772
14897335 6 18335138752123976136
15342168 16 17169000043619210716
15775835 57 18260270784553142972
16945 1 18131625707995242947
18186145 218 18113617885059501126
20279233 1 16057160614331953374
20361792 2 13182753528208814560
20449540 30 17970356021006724397
20645476 183 18335127683666784967
20653085 51 18338250270766358138
20711983 171 18273221867333782924
20711985 344 15193909764641976522
23402539 116 17988627576145416173
23552423 10 18198623220610135039
23557571 272 17415551284141945578
23559900 14 17489300821165891386
2748010 2 17698417147615220267
474 4 17894912988018160884
63268167 104 18187082892619928772
8030462 33 18340771541397305792
9939556 21 18410855456271284750
9981440 41 17686615050222671184

> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
6.18
1.72
1.03
2.34
0.31
-0.05
1.63
-1.54
0.16
-0.06
0.08
0.13
-1.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
509.236

> <PUBCHEM_SHAPE_VOLUME>
147

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$