5326812
  -OEChem-04252407383D

 44 46  0     1  0  0  0  0  0999 V2000
    1.1886   -1.6253   -0.6776 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5353    0.0418    1.5717 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3349   -1.7472    0.3075 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3869   -0.6070   -2.2280 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0215    4.7065    0.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7731   -1.1290   -1.0822 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9052   -4.2725    0.6941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5729    0.2122    0.5832 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.2368   -2.0781    0.6469 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3372   -2.7037   -0.1927 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7123   -0.5713    0.1278 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6901   -0.2168    1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0582   -1.0109    0.7347 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7513    1.5157    0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4873   -0.7371    0.3241 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1181   -1.3530   -0.3306 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9588    1.9287   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931   -0.3730   -0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9329    0.9630   -0.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4230   -0.1857   -1.2676 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2463    2.4494    0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1381    3.2899   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -1.4120   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0507    3.7971    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1399   -3.0980    0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1378    4.2164   -0.2965 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8420    0.3021   -0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0449    0.5412    1.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5088   -1.0493    1.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9174   -1.8881    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7909   -2.2125   -0.9274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700    1.2609   -1.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5396    0.1474   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8586    0.6586   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2108    2.2049    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -2.3668    1.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2506   -2.4525   -0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    3.6393   -1.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5303    0.8672    1.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2992    5.2649   -0.5327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0146   -3.4376   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1306   -2.5029    0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5660    0.1546   -2.8055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7187    5.5894    0.3163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 37  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 16  1  0  0  0  0
  3 42  1  0  0  0  0
  4 20  1  0  0  0  0
  4 43  1  0  0  0  0
  5 24  1  0  0  0  0
  5 44  1  0  0  0  0
  6 23  2  0  0  0  0
  7 25  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 15  1  0  0  0  0
  9 25  1  0  0  0  0
  9 36  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  1  0  0  0  0
 10 41  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  1  0  0  0  0
 13 30  1  0  0  0  0
 14 17  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 18 23  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  2  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 38  1  0  0  0  0
 24 26  1  0  0  0  0
 26 40  1  0  0  0  0
M  CHG  1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5326812

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.68
10 -0.49
11 0.28
12 0.49
13 0.28
14 0.36
15 0.48
16 0.28
18 0.09
19 -0.15
2 -0.68
20 0.28
21 -0.15
22 -0.15
23 0.54
24 0.08
25 0.69
26 -0.15
3 -0.68
32 0.15
35 0.15
36 0.37
37 0.4
38 0.15
39 0.4
4 -0.68
40 0.15
41 0.37
42 0.4
43 0.4
44 0.45
5 -0.53
6 -0.57
7 -0.57
8 -0.21
9 -0.55

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 7 acceptor
1 9 donor
6 14 17 21 22 24 26 rings
6 8 14 15 17 18 19 rings
6 9 10 15 18 23 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
58

> <PUBCHEM_CONFORMER_ID>
005147DC00000001

> <PUBCHEM_MMFF94_ENERGY>
85.5377

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.322

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18052222183016295234
10411042 1 18410568530928613891
1100329 8 18411133611623767905
11049842 53 17833266420671148586
11578080 2 16304521112217879727
11582403 64 15971514035637178936
11640471 11 17532946995533214220
12173636 292 17977656520396157396
12553582 1 18409732889111409987
12788726 201 18334292024632873354
13140716 1 18119242016269943955
13540713 4 17827627373640842491
138480 1 15457334831631631521
13911987 19 18046905974859641693
14251757 5 18335991908248081854
14363568 33 17832726929158957538
14508225 48 18340473539360222557
14790565 3 18123471566735143425
15463212 79 18045501915668754120
15475509 8 18272093773510717039
16752209 62 18263070046404591938
17818456 19 17758943841232649954
19591789 44 18123463878980391393
20101258 96 18264789794264494290
20775438 99 17548377816717260519
22907989 373 18337954485074701180
23419403 2 17610862993313247756
23557571 272 18343574145255648360
23559900 14 18267294516238919770
255183 451 17982178026048718591
2748010 2 18192120863979118669
350125 39 17042319438069071489
352729 6 17760915256674416489
4017518 198 17047957192953161260
4280585 95 18266728246492251274
532947 4 17835805570528288772
7364860 26 17905599257450350449
81228 2 18342747282135449419
9709674 26 18050275162128619899
9981440 41 17759521067055937608

> <PUBCHEM_SHAPE_MULTIPOLES>
479.04
8.17
5.48
1.16
11.29
4
-0.26
-5.58
-3.62
-4.58
0.78
1.23
-0.1
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
1041.764

> <PUBCHEM_SHAPE_VOLUME>
258.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$