5351344
  -OEChem-05042413523D

 43 44  0     0  0  0  0  0  0999 V2000
    3.4877    1.5894    0.2123 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7599   -0.8008    1.5847 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5623    1.8237   -1.7648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3174    1.5954    0.7550 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    0.5144    2.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0319   -1.6127   -0.6854 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6779    0.5333   -0.0839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8177   -0.6689    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7093    0.6550   -1.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9890   -1.7494    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -0.4253   -1.3830 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1564   -2.7541   -1.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0028   -1.6246   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1942   -2.7526   -0.9094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8203   -1.0853    0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9611   -1.0822   -1.3307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5958   -0.0036    1.2160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.5388    0.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7366   -0.0005   -0.9139 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.0911   -0.8406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3688   -0.4620    2.9138 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6530    2.7808   -1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8115    2.9000    0.4785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1017   -2.6844    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1396   -0.3219   -2.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -3.6622   -1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7397   -3.6491   -1.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0871   -1.5048    1.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1144   -1.4909   -2.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812    0.4170   -1.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397    1.3237   -1.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8258    2.9506   -1.3145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2492    2.4326   -0.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2279   -0.6133    3.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0647    0.5880    2.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5517   -1.1084    3.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681    3.0907   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6509    3.6576   -1.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606    2.3685   -1.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    1.2299    2.5995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8328    3.0454    0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7367    3.0585   -0.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5095    3.6330    0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  1  0  0  0  0
  4 23  1  0  0  0  0
  5 17  1  0  0  0  0
  5 40  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5351344

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 -0.15
12 -0.18
13 0.03
14 -0.18
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.28
21 0.28
22 0.28
23 0.28
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
40 0.45
5 -0.53
6 0.03
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
6 13 15 16 17 18 19 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
0051A7B000000004

> <PUBCHEM_MMFF94_ENERGY>
110.9986

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.532

> <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17822288024679310116
10498660 4 16989122054539108755
11370993 70 17987223465721877035
11640471 11 18341613749834572095
12403259 327 17168442475586683219
12633257 1 17749668493762361051
12788726 201 17976812413278547571
13583140 156 17531528814422260451
13965767 371 18124863565181343139
14739800 52 17841972671646359864
14790565 3 17752208546655326524
17859628 37 18336271124018987677
18981168 100 17985016831742650119
192875 21 18267567148199897023
20715895 44 18050843322188763509
20739085 24 17968089837859196590
21427221 339 18334287695632424894
21475661 188 17827644647782970941
21864079 5 18411429418251704453
22749437 52 18343585131486384103
23419403 2 17120548642096945618
23557571 272 17273705470902132247
23559900 14 17703794652712438598
3797600 57 17613474393500735451
469060 322 18055928833923658027
474 4 18340208488486417375
513202 73 17538822717296198834
57527585 21 14764061337233899859
6328613 192 18343303652853139618
7064713 232 18271514312917325256
7097593 13 17821727273137584962
7808743 9 18200037372767036376
9981440 41 17916849284037579939

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
7.9
3.13
2.01
0.79
0.69
-1.29
4.32
-2.42
0.63
1.14
-1
0.11
-1.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
942.892

> <PUBCHEM_SHAPE_VOLUME>
249.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$