54694334
  -OEChem-04262421053D

 35 36  0     0  0  0  0  0  0999 V2000
   -6.6382   -0.8204   -0.2336 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4690   -1.8573   -0.0074 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5787    2.5291    0.0383 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0734    2.1812    0.1034 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2185   -1.6360   -0.0658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    0.3512    0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3839    0.8493   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4588    1.1533    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8756    0.9730    0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124    1.3867   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7623   -1.2935    0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1029    0.6373   -0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9987    0.0227    0.0809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4575    1.6440    0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6084   -0.4548   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256   -1.1122   -0.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9799   -0.1692   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555    1.1347    0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9063   -0.9640   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -2.3131    0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5102   -2.2421    0.8875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9435    2.4719   -0.0833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1517   -0.3884    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0035    0.4277    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3007    2.6619    0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8141   -1.1037   -0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5796    1.7687    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0594   -1.9780   -0.9460 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8058   -2.9281   -0.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8490   -1.8537    0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7531   -2.9693    0.9222 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5043    2.8065    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5013   -2.6841    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1369   -1.9236    1.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439   -3.0033    0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54694334

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.33
10 -0.18
11 -0.06
12 -0.15
13 -0.14
14 -0.15
15 -0.15
16 0.71
17 0.1
18 -0.15
19 -0.15
2 -0.23
20 0.14
21 0.23
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.53
32 0.45
4 -0.57
5 -0.57
6 0.03
7 0.03
8 0.08
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 21 hydrophobe
1 3 donor
1 4 acceptor
1 5 acceptor
6 2 6 9 11 13 16 rings
6 7 14 15 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
11

> <PUBCHEM_CONFORMER_ID>
034291BE00000001

> <PUBCHEM_MMFF94_ENERGY>
78.1032

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18267020558425654678
10595046 47 18412826918963674725
11963148 33 18337104545734796990
12107183 9 17766284171895188521
12166972 35 18260270749987929604
12236239 1 18131069311871764993
12596602 18 17704076205061383739
12616971 3 17775277274766408141
13073987 5 18343021098990766577
13167823 11 18413105048144595853
13402501 40 18334577966760790899
13533116 47 18341611559374844889
13551218 46 18343302561541257919
13685833 64 18408044022466753219
13862211 1 18335981948883709994
13955234 65 18198900503735883600
14341114 176 18411702114547279623
15196674 1 18411980252112894141
17492 89 18269274573408996647
17834072 33 18342174470705092045
17844677 252 18411986844977883905
17857418 61 18342453755770480879
1813 80 17530964683047248621
18222031 100 17022621974655977852
200 152 18272930518527919609
20028762 73 18272083873105724198
20645477 70 18410573968330284702
21033650 10 16298659470255680181
21065198 48 18343868809866194465
21197605 99 18341053028911707215
21267235 1 18341336617275396054
221490 88 18408889568003443906
23522609 53 18121814718222475892
23559900 14 18337945809905758353
239999 70 18272937107424372950
2871803 45 18187358809623881320
3004659 81 18261108552304915368
314194 84 18273209829036226999
3411729 13 15696573671410921880
351380 3 18410852135876553543
4073 2 18114466759322499179
4214541 1 18340767031603095301
46194498 28 17604143834706236613
465052 167 18342460347981057382
5104073 3 18272369758923449905
559249 180 18340483362309026965
5718773 13 18189329087781387626
59682541 35 18342164588881987570
7495541 125 17703782634998019760
77779 3 18412544297330727973
9709674 26 18335423521039955131
999808 66 18187094961990045787

> <PUBCHEM_SHAPE_MULTIPOLES>
412.54
16.38
2.45
0.69
9.32
0.17
0.01
9.14
1.23
-1.21
0.27
0.48
0.11
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.844

> <PUBCHEM_SHAPE_VOLUME>
234.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$