54683801
  -OEChem-04252411133D

 34 36  0     0  0  0  0  0  0999 V2000
    0.8047   -1.4738   -1.2160 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    2.8458    0.8532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9196    1.9275   -1.1936 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5694   -2.1398    1.2785 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9285    1.5229    0.7768 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4270    0.0288    0.1040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8432   -0.6632   -0.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5669    0.3310    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8185    0.7261   -0.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4175   -0.4284   -0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025    1.7894    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5102   -1.8458   -0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9200    0.1591    0.7189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6057    0.9720   -0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8625   -2.0220   -0.3046 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664   -1.0207    0.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -0.0450    0.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5175   -1.0678    0.6994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5532    0.9046   -0.6955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9088   -1.1409    0.6318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9445    0.8314   -0.7634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224   -0.1913   -0.0995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4775    2.2283    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9944   -2.6499   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4762    0.9358    1.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -2.9430   -0.5856 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6169   -1.1599    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9903   -0.6980    0.6677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9676   -1.8119    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0985    1.7238   -1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198   -1.2336   -1.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5013    1.5702   -1.3327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7064   -0.2372   -0.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5243   -2.0374    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 31  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 15 16  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 21  2  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54683801

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
12
7
17
4
15
22
11
6
3
10
5
2
13
9
16
20
14
8
19
21
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.53
10 0.05
11 0.62
12 -0.15
13 -0.15
14 0.62
15 -0.15
16 -0.15
17 0.12
18 -0.15
19 -0.15
2 -0.57
20 0.08
21 -0.15
22 -0.15
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.45
32 0.15
33 0.15
34 0.45
4 -0.53
5 -0.55
6 -0.55
7 0.03
8 0.12
9 0.03

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
1 6 donor
6 17 18 19 20 21 22 rings
6 5 7 8 9 10 11 rings
6 7 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
249

> <PUBCHEM_CONFORMER_ID>
0342689900000001

> <PUBCHEM_MMFF94_ENERGY>
68.723

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.699

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18339347648823939224
10688039 33 18409166571909325460
11045977 3 18409446994576356791
11128504 68 15357702984965233598
11545043 162 18113900477075680217
11796584 16 17968091988904939627
12236239 1 16343695538947430893
12516196 113 18343862203826301760
12633257 1 17131832096861538311
12788726 201 14851871514225215733
13402501 40 18408042896573853171
13544653 18 18341614797848627837
13685833 64 18335143102947102139
13899415 154 17988650722558039896
13955234 65 18269273646049690424
14252887 29 17775289322687704486
14341114 176 18272937136792740099
14341114 328 15985105223517380539
14386348 63 18335701624261603519
14790565 3 17546442740719295536
14848160 23 18407758123056757003
15475509 84 17489594415733405120
15788980 27 18411697694915285767
17844677 252 18041001739099170301
1813 80 17385439938170327124
18785283 64 18266734873848893744
19141452 34 18342736342954239495
200 152 17846490409899600173
20028762 73 17918268787892875567
20261772 1 18060412517502320574
20374829 77 18113053822651397939
21033648 29 17416948578647481057
21033650 10 16807867429535033180
21065201 7 17894905244297504401
21267235 1 18200877276062099822
21279426 13 18191864522570477039
21623969 137 18343863308028756662
21637258 2 16950552273648561426
21682296 61 17916590804515725702
2215653 11 18336255778644118909
23402539 116 17603581907091739455
23559900 14 18261105288399185613
239999 70 18334575742188848842
26918003 58 18342457041309757457
2838139 119 9583229514151675298
3004659 81 18041000618539648846
314194 84 18202275892573634158
316301 35 18260547865588854162
3421961 26 18341891922287530280
4073 2 18261114075727855875
465052 167 18413673504747426054
5104073 3 18128810846970132282
59682541 35 18341600531043268738
59755656 215 17967807220437431419
636775 8 18196945379796082430
7495541 125 18334577962143615380
8863177 126 18335990881935923779
9709674 26 18189339150973657803

> <PUBCHEM_SHAPE_MULTIPOLES>
419.31
13.5
2.2
1
6.68
0.4
0.01
-6.81
-2.15
-0.61
-0.27
0.34
-0.04
1.93

> <PUBCHEM_SHAPE_SELFOVERLAP>
927.172

> <PUBCHEM_SHAPE_VOLUME>
222.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$