5742470
  -OEChem-05092423413D

 47 50  0     1  0  0  0  0  0999 V2000
    0.8805    1.7794    2.0678 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5289   -2.0218   -0.7787 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668   -3.7139   -0.9544 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -3.8559   -0.3603 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5481    1.1092   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2936   -0.4018   -0.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0141    1.5661    1.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0513   -0.0870    0.6059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3947   -0.4783    0.8878 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8735   -0.8235   -0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5806    1.1457    1.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6632   -1.8384    0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0628    1.3758   -0.3969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736    1.8989   -1.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3596   -2.5137   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3820    0.5422    0.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6669   -2.7399    0.3950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346    1.2189    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.7898   -1.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9717   -2.6344    1.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389    2.1522    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3287    1.7232   -1.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859    2.4046   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1524    3.4025   -1.2197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9578   -0.9667    0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5545   -0.7057   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0671    2.6591    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6145    1.1451    1.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5056   -0.5380    1.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4798    1.0489   -1.3561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5967    0.8412    0.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2817    2.4435   -0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.9727   -1.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.7666   -1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2575    1.5810   -2.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3063   -4.4489   -1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0438   -4.5477   -0.6240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2091    1.0323    2.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7658    0.2710   -1.7254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7934   -2.6154    0.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361   -1.7291    1.7058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175   -3.4916    1.7608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8003    2.6777    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3545    1.9123   -2.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542    3.4567   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6897    4.3939   -1.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4743    3.1313   -2.2310 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>
5742470

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
2
4
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>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00579F8600000003

> <PUBCHEM_MMFF94_ENERGY>
79.5991

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.501

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18268170723922326145
105312 117 18408324372046319444
10871710 139 17611775669632191972
1100329 8 18194685856887166218
11370993 70 18336828585015059333
11582403 64 16300603393880849789
12173636 292 18341902874232536753
12293681 160 17845929620352198448
12403814 3 18120385499271573866
12422481 6 18046663154730221099
12730499 353 18192997015774741505
12788726 201 18043521935407857178
13140716 1 18269284473577704570
13149001 5 17981067239730617030
13681431 1 17329981405068100795
13911987 19 17399823508799204279
14251751 93 18261393403447719584
14713325 29 18263091053484872560
15131766 46 14008687748011994767
16945 1 17912932961089407058
17357779 13 17839447122900683719
1813 80 17471287826124167627
21285901 2 18056215784461288815
21330990 113 18126865999452214067
21524375 3 18334573516662352202
22182313 1 17772746307112207888
2255824 54 17836353857631595055
22907989 373 18192427691398562077
23419403 2 17341580363778093855
23557571 272 17760915634695290264
23558518 356 18259984889839183458
23559900 14 17613150772690625789
238 59 17976527326697388981
25 1 18199187299949778480
2748010 2 18271536337768231322
3060560 45 18049434842648776286
350125 39 18411149047139877354
352729 6 18270407079117796682
4409770 3 18339634667490787070
474 4 18195240010367159389
495365 180 17974836282014534173
633830 44 17771359577709282009
6442390 28 18411139121876293929
81228 2 18048311442539468107
90316 7 17403423743654049098
9937071 3 11953745845639003333
9981440 41 16695495386971845368

> <PUBCHEM_SHAPE_MULTIPOLES>
473.1
6.75
4.52
1.47
3.22
3.57
-0.19
-6.66
1.24
-4.07
1.14
-0.19
-0.68
1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
1040.863

> <PUBCHEM_SHAPE_VOLUME>
256.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$