54696642
  -OEChem-05102410253D

 31 33  0     0  0  0  0  0  0999 V2000
   -1.7713   -2.0848    0.0003 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8687   -1.9725    0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9431    0.7555    0.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    2.7952   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8296   -1.5124   -0.0009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7198    1.6467   -0.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7119    0.2826   -0.0008 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8226   -0.7420    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0784    0.4197   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4314   -1.0037   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1488   -0.9273   -0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -0.7545    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8682    0.4302    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    1.7304   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2762   -1.7488   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2966    0.4597   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6989    0.2038    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5512   -1.1833   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5716    1.0252   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0213    2.1803    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8922   -2.5293   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1478    2.4849   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9509    0.4979    0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -2.8310   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4548    1.1412   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4257   -1.8282    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6148    2.1091    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8283   -1.8120    0.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0836    2.4456    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5845    2.6069    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5861    2.6075   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 20  1  0  0  0  0
  4 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 26  1  0  0  0  0
 19 27  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
M  END
> <PUBCHEM_COMPOUND_CID>
54696642

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.46
11 0.1
12 0.12
13 -0.14
14 0.62
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.53
20 0.28
21 0.4
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.36
4 -0.57
5 -0.58
6 -0.49
7 -0.57
8 -0.01
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
3 5 7 10 cation
5 1 7 8 9 10 rings
6 11 15 16 17 18 19 rings
6 6 8 9 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
26

> <PUBCHEM_CONFORMER_ID>
03429AC200000001

> <PUBCHEM_MMFF94_ENERGY>
64.641

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.754

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18336264553093661621
10411042 1 17762338411590796047
10595046 47 18410290337048253046
11578080 2 13900255186853824273
12107183 9 17831574284611881050
12236239 1 18187080668021944322
12390115 104 18200046057634079217
12596602 18 17530960310886163520
12916748 109 18410016558879718730
13073987 5 18334575737245262570
13167823 11 18409727344034616354
13785724 45 17834109741916433514
14341114 176 18409737243991749210
14528608 73 18412265047473786702
15196674 1 18410855438917127874
15778101 99 18340773645942181153
17844677 252 18411990139096038890
17959699 21 18411699881185384848
200 152 18060419127108848675
20281389 69 18261392217440913184
20645477 56 18410011048088219491
20645477 70 17274554139708300222
21065198 48 18333726905926552706
21236236 1 18412825781524834851
21267235 1 18410301319200644054
21421861 104 17750502989477217402
23272321 79 18409730685655835484
23402539 116 18412538808436234111
23402655 69 18342736312973597966
23557571 272 18272377493969450430
23559900 14 18127129658762662542
245318 6 17099481295382794060
2916195 48 18341326786358993240
3004659 81 18337393747778652874
34797466 226 17917720105714361004
350125 39 18412828006244216745
3545911 37 18412266159875707782
4073 2 18113625607606171010
4214541 1 18410575059056824935
441001 317 18409448089755860235
474 4 17749393715019212942
5104073 3 18261111837786287474
542803 24 18201719548369422106
633830 44 18338792308461218622
77779 3 18410856533896645378
90127 26 18335713714853316618
9709674 26 18411707568845314719

> <PUBCHEM_SHAPE_MULTIPOLES>
382.89
14.12
2.45
0.59
7.92
0.66
0
6.15
0.01
-1.15
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
826.008

> <PUBCHEM_SHAPE_VOLUME>
212.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$