5523856
  -OEChem-04192402523D

 47 50  0     1  0  0  0  0  0999 V2000
    0.8797    1.7790    2.0680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5288   -2.0220   -0.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -3.7142   -0.9547 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -3.8564   -0.3608 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5476    1.1092   -0.3298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2933   -0.4018   -0.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0134    1.5660    1.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0509   -0.0873    0.6060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3952   -0.4788    0.8877 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8732   -0.8237   -0.1771 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5800    1.1454    1.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6635   -1.8389    0.3532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0623    1.3760   -0.3964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8731    1.8989   -1.4708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3594   -2.5140   -0.5212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.5417    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -2.7405    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2353    1.2183    1.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4238    0.7902   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9720   -2.6351    1.0949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1384    2.1527    0.6934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3268    1.7247   -1.5414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1842    2.4059   -0.6775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1499    3.4046   -1.2193 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9574   -0.9667    0.1885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -0.7055   -1.5030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    2.6589    1.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6137    1.1449    1.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5062   -0.5386    1.9796 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4795    1.0492   -1.3555 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5961    0.8413    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2811    2.4437   -0.2819 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0694    2.9728   -1.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7870    1.7665   -1.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2572    1.5811   -2.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3065   -4.4490   -1.4635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -4.5483   -0.6246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2106    1.0310    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647    0.2717   -1.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7935   -2.6161    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0365   -1.7299    1.7054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1177   -3.4924    1.7602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8001    2.6783    1.3769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3515    1.9147   -2.6112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0567    3.4503   -0.6066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906    4.3979   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4631    3.1408   -2.2352 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 10  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 17  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 38  1  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5523856

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.03
11 0.49
12 -0.12
15 0.49
16 -0.14
17 -0.04
18 -0.15
19 -0.15
2 -0.62
20 0.14
21 -0.15
22 -0.15
23 -0.14
24 0.14
3 -0.45
36 0.4
37 0.4
38 0.15
39 0.15
4 -0.5
43 0.15
44 0.15
6 0.14
7 0.06
8 -0.12
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 3 donor
1 4 donor
3 2 3 15 cation
3 5 13 14 hydrophobe
5 3 4 12 15 17 rings
6 16 18 19 21 22 23 rings
6 2 8 9 10 12 15 rings
6 5 6 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
34

> <PUBCHEM_CONFORMER_ID>
0054499000000002

> <PUBCHEM_MMFF94_ENERGY>
79.6036

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18267888149397077401
105312 117 18408324372046319444
10871710 139 17611775669637466724
1100329 8 18194685856887166218
11370993 70 18336828585015059333
11582403 64 16373225037383846253
12173636 292 18341902874232536753
12293681 160 17845929620346923696
12403814 3 18120104024294863210
12422481 6 18046663154730227595
12730499 353 18192997015774741505
12788726 201 18043521935407857170
13140716 1 18269285577400123866
13149001 5 17981067239730610534
13681431 1 17329981405068100795
13911987 19 17399823508783380031
14251751 93 18261393403447719584
14713325 29 18263091053484872560
15131766 46 14008687748017269519
16945 1 17912932961089407058
17357779 13 17839447122905951967
1813 80 17471287826124167627
21285901 2 18056215784461288815
21330990 113 18126865999452214067
21524375 3 18334573516667626954
22182313 1 17772746307112214384
2255824 54 17836073482166512167
22907989 373 18192427691398562077
23419403 2 17341580363778093855
23557571 272 17761197109672000912
23558518 356 18259984889828627466
23559900 14 17613432247662068157
238 59 17976527326697395477
25 1 18199187299949778480
2748010 2 18271536337768231322
3060560 45 18049434842648776286
350125 39 18411149047139877354
352729 6 18270407079117796682
4409770 3 18339634667490787070
474 4 18195240010367159389
495365 180 17975117756985963573
633830 44 17771359577709282009
6442390 28 18411138022364666153
81228 2 18048311442539468107
90316 7 17403423743654049090
9937071 3 11953745845639003333
9981440 41 16695495386971845376

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
6.74
4.52
1.47
3.23
3.57
-0.19
-6.65
1.24
-4.07
1.15
-0.19
-0.68
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.869

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$