21689037
  -OEChem-05092418343D

 28 29  0     1  0  0  0  0  0999 V2000
    1.2697    2.5680   -0.2108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.1849   -0.2805 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0022   -0.2474    0.1337 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6585   -1.6086   -0.4687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457    0.7885   -0.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3241   -2.1127    0.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4693    0.2999   -0.0744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7653   -1.0704    0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5175    1.2329   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001   -1.4760    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8407    0.8159    0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8494    1.1628    0.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1317   -0.5378    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797   -0.3802    1.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -1.5318   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4359   -2.3485   -0.2409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0884    1.6977    0.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0636    1.0623   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0165   -2.9909   -0.5025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4564   -2.4341    1.1186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9511   -0.6115   -0.3081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3422   -2.5299    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548    1.5358    0.0677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2608    2.0846    0.6731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9272    0.7613    1.6683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8594    1.4426    0.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1614   -0.8641    0.3176 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1118    3.0540   -0.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 28  1  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21689037

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
5
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.53
10 -0.15
11 -0.15
12 0.27
13 -0.15
2 -0.9
21 0.36
22 0.15
23 0.15
27 0.15
28 0.45
3 0.27
5 0.14
6 0.14
7 -0.14
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_CONFORMER_ID>
014AF2CD00000001

> <PUBCHEM_MMFF94_ENERGY>
24.3772

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.393

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18260823765987657978
10219947 1 18337392634543112867
10465860 228 17913784816608009505
10967382 1 18410291367761042462
10980938 120 18408885100942076371
11132069 177 18411408510551289538
11471102 20 18337104575576722877
12251169 10 18409731768177426803
12491281 212 18337396048920826483
12696612 119 18335985354196286942
12932764 1 17458612428424624491
13380535 21 18263092148390498014
13380535 76 18411979174097565623
14144814 61 18411417306496618681
14251717 144 18410568453718961703
14325111 11 18411136961101490565
14648413 74 18264490761720063656
14993402 34 18412263904527299630
15442244 35 18411697673197894962
15775835 57 18408327704391879372
16945 1 18408595976813318822
17844478 74 17604150337550037421
18186145 218 18342177735080580181
18511873 20 18342457027918440307
193761 8 18049441740455956542
19973954 147 18121498213575998494
20511035 2 18128249176468805326
21501502 16 18265330788477135878
22094290 62 18410573998078739489
2334 1 18049159161582778710
23402539 116 18200581506700855694
23402655 69 18341601595662446813
23463225 33 18336262336669023314
23552423 10 18191300696449034342
23559900 14 18341902935427540204
25 1 18335139760898108231
2748010 2 18048878799255844350
528886 8 18410849967039245594
53812653 166 18412820304956184024
63268167 104 18410012134730795778
74978 22 18339926025155168495
7832392 63 18413669123305582718

> <PUBCHEM_SHAPE_MULTIPOLES>
256.68
5.21
2.18
0.68
2.92
0.13
-0.02
1.32
-0.7
-0.38
0.08
0.14
0
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
540.424

> <PUBCHEM_SHAPE_VOLUME>
144.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$