6473
  -OEChem-05042400423D

 31 31  0     0  0  0  0  0  0999 V2000
   -0.0939   -1.1632   -2.1335 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231    1.2856    1.8726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4104   -1.5640    0.8017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7027   -1.2869   -0.7123 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7377   -0.0641    1.2891 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1081    0.5572   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.7114   -0.5039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712    1.7373   -1.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1145   -0.4578    0.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -0.7143   -1.1690 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5634    0.6221    1.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -0.2856    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4411    3.0486   -0.4928 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -0.9983    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3432   -1.4279    0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541    0.7762   -1.5472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    1.6255   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.7721   -2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8621    1.6177   -1.1959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8612   -1.4087   -0.3011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8035   -0.5414    1.2271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9736   -0.2398   -0.9038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9159    0.6601    0.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6263    3.2759   -0.4636 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8594    3.1350    0.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9004    3.8603   -1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0788   -2.0531   -1.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1396    0.0712    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0501   -1.4798    1.8987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1079   -2.3881    0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4275   -1.2850    0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  4 27  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 13  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 12 15  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6473

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.57
11 0.57
14 0.69
2 -0.57
27 0.37
28 0.37
3 -0.57
4 -0.49
5 -0.49
6 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 donor
6 4 5 6 10 11 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000194900000001

> <PUBCHEM_MMFF94_ENERGY>
33.7005

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.636

> <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17240474776151014270
10702982 57 17545040867213542748
10922049 32 17539989676288238469
11471102 22 17632294553797770379
11578080 2 16155083106721565548
12423570 1 12596980651026117076
12592029 89 18118129297311894072
14128692 85 16805608027439413879
14817 1 12586114808784415500
16945 1 17489293166679140190
17844478 74 18198044916295810450
18186145 218 9006775474639327794
19010151 120 18261118430703251226
20511035 2 17985541388925130175
20559304 39 17417269709500197435
20645477 70 17896876750482938227
21524375 3 17620206755080418525
22344851 341 17835531787795339620
230 275 15769509706767690019
23419403 2 18198032864291128081
2748010 2 16913117037943419406
430814 3 17762337320172496877
568465 68 18059851732064677531
7364860 26 18189620625533682265
81228 2 17907872699409275741
81539 233 17680715022955487781

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
4.85
2.23
1.55
6.05
1.61
0.13
-3.67
-1.45
-1.25
0.14
-0.41
-0.11
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
569.341

> <PUBCHEM_SHAPE_VOLUME>
161.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$