451668
  -OEChem-09272321053D

 28 29  0     1  0  0  0  0  0999 V2000
    1.4670   -0.2280   -0.9774 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4622    1.8584    0.0416 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5017   -2.7862   -0.4885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5627    2.4317   -0.4433 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6551    0.3368   -0.1696 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9989    0.7082   -0.0608 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1235   -1.4613    0.2270 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4438   -1.0655    0.3299 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8148    0.7707    0.6981 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3733    1.1291    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982   -0.4127   -0.2524 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6916    0.7977   -0.3409 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6185   -1.7498    0.4728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7333    1.2297   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.9900    0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745   -0.5689    0.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.5430    1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9858    0.4993    1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2173    2.1752    1.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -0.4327   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7086    1.6714   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7678   -1.8092    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5339   -1.9216    1.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4643    2.6104    0.6582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0810   -1.6696    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4658   -3.6265   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6038   -2.0522    0.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2556   -0.4589    0.2903 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 26  1  0  0  0  0
  4 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
451668

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
11 0.28
12 0.58
13 0.28
14 0.84
15 0.45
16 0.71
2 -0.68
24 0.4
25 0.06
26 0.4
27 0.4
28 0.4
3 -0.68
4 -0.57
5 -0.42
6 -0.66
7 -0.66
8 -0.85
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0006E45400000001

> <PUBCHEM_MMFF94_ENERGY>
44.6977

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.798

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410568461871429508
10618630 7 18333450962856935691
10922523 26 18334854970285649575
10967382 1 18338234980561341483
11769659 78 18334853866415835299
12032990 46 18334299794782287563
12932764 1 17703779349332220148
13296908 3 18335136479722201735
14144814 61 18410292501695595329
14252887 29 18262528099241940955
14325111 11 18410291393699774697
15219456 202 18413102853368873760
15375462 6 18410291427975123652
15442244 35 18196091045272825120
15775835 57 18058732532116834646
16945 1 18269260408706775788
17804303 29 18266465299698604414
17990270 104 18340202973743089082
19049666 15 18269266872569265912
20201158 50 18412261769891578298
20510252 161 18411981356268025881
20559304 39 18261398883356731428
20645477 70 18341043051997584279
21501502 16 18340770351332896040
23559900 14 18410285879098897244
2748010 2 18337102354746321525
31174 14 18201996663875277745
5104073 3 18410011018255694369
581208 293 18340199795166414834
5902787 121 18047181965415796442
7364860 26 18412826876477731766
74978 22 18193837042109489232
81228 2 18186524285037030505
9709674 26 18408605850753637523

> <PUBCHEM_SHAPE_MULTIPOLES>
285.87
6.34
2.28
0.79
3.01
0.42
0.04
1.28
0.63
-1.02
-0.15
-0.29
-0.04
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
602.129

> <PUBCHEM_SHAPE_VOLUME>
160.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$