135290
  -OEChem-03252322303D

 31 33  0     0  0  0  0  0  0999 V2000
   -4.1866    0.6091   -1.6082 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2046    2.9176    0.8855 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    0.8446    0.3875 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0151    2.6736    1.2617 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    0.0882    0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    0.2412   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1630   -1.2329    0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8367   -1.0456    0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889   -1.9352    1.4324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -1.8527    1.2970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0232    0.6893   -0.6038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2265    0.9629   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3700   -1.9024    0.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0456   -1.5644   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2074    0.0068   -0.8808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2052    2.1966    0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3823   -1.2891   -0.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4146    0.4282   -1.5028 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255   -0.8358   -1.1035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5926   -2.5998    2.1925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7631   -2.4536    1.9539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8920    1.6912   -1.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9238    1.9464   -1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5334   -2.9166    0.6814 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949   -2.5482    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3025   -1.8292   -0.6193 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0151    1.0005   -2.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7523   -1.2543   -1.4841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0971    3.6313    1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8273    2.0880    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8973    1.5063   -1.8475 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 31  1  0  0  0  0
  2 16  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  4 29  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  2  0  0  0  0
 11 22  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 19  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135290

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 -0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.08
16 0.69
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.37
3 -0.29
30 0.37
31 0.45
4 -0.8
5 0.12
6 0.12
7 0.03
8 0.03
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0002107A00000001

> <PUBCHEM_MMFF94_ENERGY>
98.393

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17168129162059833135
10610426 29 16343983580934398814
10863032 1 16805324400610579338
11315181 36 18262252058258774286
11370993 70 17823419477667552566
11578080 2 17900228972178203324
12035759 4 18047189652789635799
12553582 1 18271817795290545226
13009979 54 17831567683157768794
14617773 55 18197226858022124912
15906896 17 17840330842344110521
16752209 62 18125992781214238653
16945 1 18412829104980235107
18186145 218 18187088351222564854
18981168 100 16952778792968420023
19049666 15 18265050421797043081
19765921 60 17676488336838576003
19862831 5 18334299738446617974
200 152 18412269428324890334
20361792 2 17775571952451357557
20645477 70 18057026120736684647
21731228 192 8358253726815857316
22112679 90 18054505816061707289
22182313 1 17973148823997805199
22620623 9 17345205393269135300
22802520 49 18046071720226683315
23382010 3 17967816106028291758
23402539 116 18271534091737472030
23419403 2 17540008333683766426
23526113 38 18266182918546779602
23557571 272 17773590530036140042
23559900 14 18409450302428895692
238 59 17621293051029923741
25 1 17749389230572657167
2748010 2 16965493832888985394
2803657 2 18192992617026298848
3323516 105 18337392772166883991
353137 74 18261401000859802858
394222 165 17168138984322926338
5262128 65 18269858448843764334
549884 4 18409722997727692167
5845 1 14233453887399900225
6438718 38 17630349457661872857
6786 2 15472799067803132659
6992083 37 16820790930162773202
7364860 26 18127686247742170825
81228 2 18057611970907218848

> <PUBCHEM_SHAPE_MULTIPOLES>
369.31
5.92
2.65
1.4
0.75
1.1
0.04
-1.13
3.92
-0.06
-1.43
-0.01
0.26
0.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
820.104

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$