16800645
  -OEChem-04252421173D

 40 43  0     0  0  0  0  0  0999 V2000
    1.7478   -1.3669    2.3794 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5223    0.6625    1.6157 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4109    0.0113   -0.8741 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3807   -1.1291   -0.7740 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561   -0.8588    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7336   -2.1751   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5931    1.5867    0.5704 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    1.2527   -0.6582 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9003   -0.5578    1.4754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941   -2.2746   -0.5974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4994   -3.3285   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    2.8223    0.7683 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0815    2.1821   -1.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1556   -3.5275   -0.8440 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2638    3.7399   -0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -4.5814   -0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6984    3.4208   -1.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -4.6808   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    0.4620    0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0448   -0.7267    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6077    0.8508    1.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0419    1.1996   -0.9454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4302    1.9768    1.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8645    2.3257   -0.9765 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5586    2.7142    0.1694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9188    0.9149    2.5161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372   -3.2673    0.3066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6528    3.0790    1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.9462   -2.6701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1888   -3.6165   -1.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -5.4793   -0.1266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7431    4.7037   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7384    4.1359   -2.3297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8267   -5.6562   -0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9834   -1.2658    1.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5171    0.2860    2.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.9205   -1.8523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9707    2.2796    2.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9644    2.9005   -1.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1990    3.5911    0.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 13 29  1  0  0  0  0
 14 18  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 32  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 37  1  0  0  0  0
 23 25  2  0  0  0  0
 23 38  1  0  0  0  0
 24 25  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16800645

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
22
27
8
20
25
26
23
16
11
15
17
12
7
5
24
21
2
19
14
6
4
9
10
18
13
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.57
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.09
2 -0.55
20 0.3
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.06
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.63
40 0.15
5 0.36
6 0.09
7 0.12
8 0.18
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
6 19 21 22 23 24 25 rings
6 2 3 5 7 8 9 rings
6 6 10 11 14 16 18 rings
6 7 8 12 13 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01005B8500000001

> <PUBCHEM_MMFF94_ENERGY>
77.9278

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18191871347638254451
10165383 225 17910433693870796129
10688039 33 17256535119281166023
10937287 8 18339930414918239277
11640471 11 18190732218677667144
11763715 3 16687616415971286234
11833330 49 17187851359445415014
12107183 9 18337376241507948200
12156800 1 14819883684241501123
12173636 292 18196654214259094191
12403259 327 17096925759638810395
12788726 201 17760922239933030746
13009979 54 17396945400301469722
13134695 92 17762898767050882063
138480 1 17907019478301537189
13965767 371 18334283254235931328
14363568 33 18193290589088346932
14713325 29 17692831680085563708
14955137 171 18264781960714151186
151778 21 18339095799809391121
15420108 30 18264745767114133056
1601671 61 18265051328219966594
16988056 13 17832982754844450693
18785283 64 18266190435145924387
19311894 1 18267309922651380628
20567600 299 17979910519486663133
20739085 24 18122620561719142858
21133410 32 14331705946180090404
21860390 5 18047183060394703101
23558518 356 18119523482524928818
23559900 14 18120384155616502169
3380486 145 17473790984619948695
350125 39 18412552028324985151
3610482 184 16957068185808976788
474 4 18198331871845872217
50150288 127 13780395474405555237
57527358 35 15622512677146086394
59025328 239 17045936904391302687
7808743 9 18051702332110576856

> <PUBCHEM_SHAPE_MULTIPOLES>
493.68
7.05
6.53
1.57
7.65
5.8
0.46
-10.17
1.23
-2.94
-2.01
-0.47
-0.55
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1098.653

> <PUBCHEM_SHAPE_VOLUME>
259.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$