56928030
  -OEChem-04252408513D

 41 43  0     0  0  0  0  0  0999 V2000
    3.0414   -2.4255    0.3097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7718    2.4077    0.1466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2466    1.2239   -1.5722 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3519   -2.3315    0.5967 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8628    0.2588    0.5082 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0363   -1.1595    0.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3395   -0.1107    0.0810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514    1.1511    0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    0.0657    0.3773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5149   -1.3176    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2943    1.2990    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7274   -0.2378   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473    2.2885   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9898   -2.5391    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5183    0.8968   -0.2431 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9291    2.1582   -0.2880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6480    0.8287   -0.4804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0965    0.9348   -0.1654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496   -4.0089    0.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0362    0.9415   -1.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5163    1.0263    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3958    1.0395   -0.9000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8757    1.1243    1.4578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8155    1.1310    0.4271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5773   -4.6453   -1.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -3.1513    0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2118   -1.2102   -0.0283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1110    3.2831   -0.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3221   -0.2740    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7255   -2.1467    0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477   -2.0731   -0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5943    0.7962   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5457    3.0407   -0.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1828   -4.5868    0.9574 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295    0.8661   -2.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    1.0500    1.9899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1277    1.0438   -1.7024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2028    1.2013    2.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8740    1.2085    0.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664   -4.1184   -2.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7618   -5.7140   -1.0860 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 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 29  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
 12 15  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 25  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  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 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56928030

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.57
10 0.47
11 0.47
12 -0.15
13 -0.15
14 0.51
15 -0.15
16 -0.15
17 0.54
18 0.09
19 -0.29
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.3
26 0.4
27 0.15
28 0.15
29 0.37
3 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.87
40 0.15
41 0.15
5 -0.54
6 0.11
7 0.09
8 0.09
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 25 hydrophobe
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
6 18 20 21 22 23 24 rings
6 6 7 8 9 10 11 rings
6 7 8 12 13 15 16 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>
24

> <PUBCHEM_CONFORMER_ID>
0364A71E00000001

> <PUBCHEM_MMFF94_ENERGY>
88.8653

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.771

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17616250287116154490
10493431 412 18410295830316569569
1100329 8 18336257952024911866
11421498 54 17702950202175488051
11578080 2 17487045919699750562
11796584 16 14620794886188290220
12107183 9 17550113554513773129
12236239 1 17846780676516409129
12730499 353 18260272932100048880
12788726 201 17560528300118320000
13140716 1 18339352085272130064
13540713 5 18117266159710023834
13583140 156 16371265801857250920
13692114 37 18057868311936149879
14790565 3 18339647732923960113
17138139 8 17770746252728018559
20028762 73 18057316197974388887
20739085 24 18119547452146713440
21033648 29 18335403673970667949
21033650 10 16986906504318623272
21236236 1 18266459982555439570
21307412 95 17986419749214957558
21344244 181 18059586749504460702
21623969 137 18260557709970056761
22311459 1 18410575055722089968
23227448 37 18336827601773224438
23558518 356 17756142641633590160
23559900 14 18342741828349740458
238 59 17611706117042317215
25147074 1 18189036733726057410
283562 15 17760922244417850178
335352 9 18409451371928539102
350125 39 18265621072748223475
38695281 34 18410571743626928671
4340502 62 18410860966302862437
469060 322 16588576630314799543
5104073 3 18263356066385123608
59554788 170 18261957328174335012
59755656 520 18411982476847873007
633830 44 18058458612383171765
6669772 16 18340491067365117414
8272917 22 18196653987163858357

> <PUBCHEM_SHAPE_MULTIPOLES>
486.92
11.55
4.05
1.03
2.48
6.81
-0.08
-8.56
-0.19
0.97
-0.71
1.22
-0.13
-0.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
1066.28

> <PUBCHEM_SHAPE_VOLUME>
259.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$