54677797
  -OEChem-05092418343D

 32 33  0     0  0  0  0  0  0999 V2000
    0.1020    2.0834   -0.7110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237   -2.6114   -0.1759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -0.6487   -1.7999 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3794   -1.7935    0.1836 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5035    0.7809    0.0342 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8424    0.5674   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4327   -0.2693   -0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2844   -0.7249    0.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4255    0.7719   -0.4333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995    1.1286   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0496   -1.6546   -0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8149    0.1767    0.6527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8509   -0.0771   -0.8278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7725    1.6169   -0.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6165   -0.9734    0.5736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048    1.3734    0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5262    0.0797    0.6210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5464    0.1737    2.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1609    1.1197   -1.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0181    2.1530    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8567    0.4688    0.4777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6965   -0.8433    0.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7269   -2.7218    0.4073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0014    1.1830    0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4812    2.6400   -0.2471 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9531   -1.9801    0.8069 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8131    2.1962    0.3604 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5618   -0.1070    0.8891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5416   -0.1962    2.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6466    1.1803    2.5692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2642   -0.4775    2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8378    2.1298   -0.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 23  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 12 18  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54677797

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.53
10 0.3
11 0.62
13 0.62
14 -0.15
15 -0.15
16 -0.15
17 -0.15
2 -0.57
23 0.37
24 0.37
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
32 0.45
4 -0.55
5 -0.73
6 0.03
7 0.03
8 0.12
9 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 18 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 6 7 8 9 11 rings
6 6 8 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
36

> <PUBCHEM_CONFORMER_ID>
0342512500000001

> <PUBCHEM_MMFF94_ENERGY>
39.9581

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.622

> <PUBCHEM_SHAPE_FINGERPRINT>
10493431 412 18338515347721566824
10967382 1 18336816529595363966
11045977 3 17894634734013474651
11132069 177 18271791415928389364
12236239 1 17989199340031098901
12251169 10 18334575754345613905
12390115 104 17979646954840087728
12788726 201 17414421007558304407
12916748 109 15913332390490954945
13140716 1 18263353837017281226
13583140 156 16371545073373119212
13675066 3 18333447621135223589
14252887 29 18334864870121995802
15209294 21 18131914866626105321
15295992 7 17988359394139966424
15309172 13 18335695031449900455
16945 1 18262782000776563254
18186145 218 18340758291486585940
18769570 83 15482670139420547762
18785283 64 17387707225810668252
20261772 1 18409168826576517769
204376 136 18413392042412848707
20739085 24 18263377909845154148
21637258 2 14996272614068650104
22854114 59 18408045104534722281
23184049 59 18335137587739550076
2334 1 18046334503985750166
23402539 116 18272638065430060884
23557571 272 15194991812774393039
23559900 14 16299223493449778154
2748010 2 17760909767938561110
5104073 3 18192698150654291560
58807428 26 18262783147559432922
602551 16 15864076485200146001

> <PUBCHEM_SHAPE_MULTIPOLES>
342.86
8.99
1.92
1.18
4.25
0.55
0.25
-2.42
4.14
-0.75
-0.2
1.51
0.02
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
730.293

> <PUBCHEM_SHAPE_VOLUME>
189.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$