21087
  -OEChem-10101914503D

 44 46  0     0  0  0  0  0  0999 V2000
    1.6074    0.3284   -0.1155 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4712    1.1438   -0.1387 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1783    1.0979   -0.5404 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.9257   -1.1421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8860   -1.5365   -1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0854    0.4118   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0096   -1.9884   -0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9228    1.0084    0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3973   -1.0543    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.3923    0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3067    1.1072   -0.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7977   -3.3523   -0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0009    2.2768    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4265   -1.4658    1.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3741    2.3593    0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0160   -3.7680    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2177    2.9467    0.8007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6279   -2.8255    1.5784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9898    0.2909   -0.3078 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7404    1.1569   -0.3289 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3787    0.2584   -0.5620 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3074    2.1378    0.4834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6678   -1.6320   -0.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443   -0.8029   -2.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3418   -0.8324   -2.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1367   -2.3940   -2.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2278    0.6679   -0.6798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2662   -4.1030   -0.9329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1161    2.7554    1.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8901   -0.7487    2.0225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3275    2.8712    0.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1716   -4.8279    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2605    3.9209    1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2571   -3.1507    2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0440   -0.2551    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8916   -0.4748   -1.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    1.6668   -1.2952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    1.9042    0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3005   -0.5037   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5466   -0.2468    0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2649    0.8583   -0.7973 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2783    2.6408    0.3949 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2342    1.7358    1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    2.9333    0.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  2  0  0  0  0
  3 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  1  0  0  0  0
  9 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  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 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  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 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21087

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
10
19
12
13
8
17
11
14
4
6
18
9
2
5
3
7
16
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.22
10 0.28
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 0.27
2 -0.51
20 0.28
21 0.27
22 0.27
27 0.15
28 0.15
29 0.15
3 -0.81
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 0.14
5 0.14
6 -0.14
7 -0.14
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000525F00000001

> <PUBCHEM_MMFF94_ENERGY>
78.6438

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18196089065562122032
10382601 240 18043536005836594113
10411042 1 17691124163754995558
1100329 8 18194402414841294321
12644460 14 17977962180882026393
12788726 201 18120083137916791474
12954195 1 18340766052303176831
13135754 10 17097519689133777034
13540713 5 17983566413435120037
14468879 13 18059584619695956158
14713325 29 18270124642047695807
14790565 3 18337953377015446800
14955137 171 17832425293959447410
15042514 8 18120100734476800787
15463212 79 18336537283195340752
15534591 1 18411699880958583279
15664445 248 17479745918190069862
21524375 3 18411143497952512045
23402539 116 18343016709544622796
23558518 356 18119812666719989772
23559900 14 18271523204486311808
25147074 1 18127678341546174989
3380486 145 17327749903090898586
3411729 13 18121226376859646353
3759504 43 18259991491192776738
394222 165 18124036732632161875
404807 14 15689309941474731574
4073 2 18337674239540162240
474 4 18261952921157990090
5283173 99 18273213132019428720
53917941 68 18336251440284336964
559249 180 18342175549506690110
59755656 520 18335421257745080108
6034566 193 17605292837795694804
6138700 20 18049733910608661974
7364860 26 18050851009667870867
9709674 26 18270970154242097310
9981440 41 18335145254430344881

> <PUBCHEM_SHAPE_MULTIPOLES>
436.92
9.84
4.08
1.17
16.93
2.79
-0.05
-9.94
1.92
-1.82
-1.32
-0.27
0.65
-1.26

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.832

> <PUBCHEM_SHAPE_VOLUME>
242.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$