54688734
  -OEChem-05062407303D

 38 40  0     0  0  0  0  0  0999 V2000
    3.2795    2.7446   -0.1637 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2913   -1.9173   -0.1645 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5159   -0.3804   -0.0569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646    2.6888    0.9297 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1465    0.9746   -0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.3581   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8803   -0.7539   -0.1622 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3324   -0.0863   -0.3446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4743    1.6294   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4458   -1.4533    0.0431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    1.9432   -0.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2654    1.4132   -0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8685   -0.6178    0.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2459   -1.5689    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5744   -2.3739   -0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1120    0.9982   -1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7856    2.2509    0.9128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1747   -2.6052    1.2766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5031   -3.4101   -0.9001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3032   -3.5258    0.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345    1.4275   -1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8578    2.2645   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4283   -0.8466   -1.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    0.7531   -0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870    2.9912   -0.0762 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8020    0.1384    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9232   -0.8912    0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3326   -1.5089    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1498   -0.8687    2.0055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0352   -2.2917   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7582    0.3588   -1.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828    2.6066    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7958   -2.6968    2.1628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6049   -4.1256   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263   -4.3327    0.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7408    3.5494   -0.0852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1112    1.1205   -1.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8796    2.6282   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 36  1  0  0  0  0
  2  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 22  2  0  0  0  0
  5 11  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 18  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 21  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54688734

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.53
10 0.12
11 -0.15
12 0.03
14 -0.15
15 -0.15
16 -0.15
17 0.16
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.15
22 0.16
25 0.15
29 0.15
3 -0.29
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.45
37 0.15
38 0.15
4 -0.62
5 0.08
6 -0.12
7 0.62
8 0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 donor
1 13 hydrophobe
1 2 acceptor
1 4 acceptor
6 10 14 15 18 19 20 rings
6 3 5 6 7 9 11 rings
6 4 12 16 17 21 22 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>
3

> <PUBCHEM_CONFORMER_ID>
03427BDE00000001

> <PUBCHEM_MMFF94_ENERGY>
83.6553

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18120662593233748061
10688039 33 17753051880589463139
10967382 1 18194684757089811686
1100329 8 18410568475083255760
11578080 2 16340299298169688043
11680986 33 18340213964601426782
12422481 6 18120969228814850731
12553582 1 17690843788568681934
12643181 29 18267311929171332254
12788726 201 18047182235539462514
13004483 165 18196089078246875579
13052359 8 18408600349137628771
13140716 1 18409443713722684712
13583140 156 17313107431939712568
138480 1 17114103266374720559
13965767 371 17623057634059470819
14178342 30 18338218441433595354
14790565 3 18051145687649116132
16728300 4 16738871906819435610
16945 1 18337398132465488948
17138139 8 17912323716300233261
17357779 13 17906158913047785527
19591789 44 17834679292737852374
20775438 99 16257236795624732391
21041028 32 18192716875899857123
21197605 99 18338816576123362411
21501502 16 18262238940727064372
21524375 3 18262236608174544853
21641784 216 17609224793897096852
22182313 1 18129401344570145822
22907989 373 18193295184761720749
2334 1 18193277614456583572
23558518 356 18115590499135156592
23559900 14 18342458111394833220
23598288 3 18341330114869100502
238 59 17538525896031379445
25147074 1 18114743849944910164
2748010 2 18196956399584300502
283562 15 17904202877604083456
3091708 16 8982984173608099891
3380486 145 17906454686150258035
34934 24 18261950748648278290
350125 39 18193286406202085772
352729 6 18341901787589772252
404807 14 14973225493241657254
4340502 62 18192445069754464065
474 4 18196653999516393561
5104073 3 18336531812467374608
6138700 20 17691972562067784342
7164475 11 18192992840744302292
81228 2 17971751327095713369
8272917 22 17906736900035637805
9709674 26 18342459248801622062
9981440 41 16981763169075247616

> <PUBCHEM_SHAPE_MULTIPOLES>
431.05
6.84
4.34
1.08
6.34
2.1
-0.09
-2.49
-0.41
-4.11
-0.16
-0.57
0.26
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.03

> <PUBCHEM_SHAPE_VOLUME>
230.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$