69270724
  -OEChem-04252403263D

 42 42  0     1  0  0  0  0  0999 V2000
    1.0162    0.4357    1.0237 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4644   -1.2591    1.5855 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007    2.5533   -0.9882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8320    3.2840   -1.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6259    1.2144    1.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4159   -0.8435    1.4965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3055   -0.3117   -0.4789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2480    0.4904    0.1002 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0477   -0.3843    0.5261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8270    1.6185   -0.8488 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3738    2.3834   -0.2890 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4992    1.4305    0.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4757   -1.3066   -0.5823 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6791   -2.1073   -0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348    2.1611    0.8330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2158   -3.0025   -1.2185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2986   -0.9090    0.2756 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4387   -3.7846   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2834   -1.6627   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.9483    1.0077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126    1.2368   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    2.9885    0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9350    0.9412   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064   -2.0154   -0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7511   -0.7391   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -0.4768   -1.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4146   -2.7516    0.7430 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.4414    0.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0859    2.9230    0.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2775    2.6309    1.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3310   -1.6346    1.9959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1295    2.8862   -0.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1466    2.7568   -2.0495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4383   -3.7047   -1.5412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4848   -2.3930   -2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2482   -3.1102   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8059   -4.4177   -1.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1991   -4.4303    0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3364    1.6985    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7564   -2.3765   -1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810   -2.2114    0.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440   -0.9594   -1.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 11  1  0  0  0  0
  4 33  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 15  1  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69270724

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
37
36
30
18
38
12
27
21
10
11
17
31
13
14
8
19
25
16
9
32
35
33
4
24
20
15
28
23
26
34
2
5
3
7
39
22
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.28
15 0.28
17 0.57
19 0.06
2 -0.68
26 0.37
3 -0.68
31 0.4
32 0.4
33 0.4
39 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.3
9 0.56

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 18 hydrophobe
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0420FCC400000001

> <PUBCHEM_MMFF94_ENERGY>
39.1172

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.038

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 18338794499200319069
116883 192 18337659812122490573
12054548 360 18267592294969826790
12293681 160 16540717805529752528
12839892 36 18126829724137742250
13140716 1 17903354054300276193
13149001 5 17833534718002003212
14790565 3 17115797614057640496
16945 1 17751625783226055057
20028762 73 17480586383186839103
20871999 31 17332233204882033316
21339142 36 17908995305034140662
21339142 51 17764588716391164150
22182313 1 18335974268917559029
22802520 49 18267015055633720660
2334 1 18334852784115809657
23419403 2 18265325123552280150
23557571 272 18050837832824667242
23559900 14 17619061738712374262
2748010 2 18263634087363978789
3060560 45 18195805399661304686
3250762 1 18267576914502067893
465052 167 17823973648512771899
59554788 248 17685789316467822163
7364860 26 18272091616651598955
84936 31 17917996078896208454
9999458 23 15865454259343278553

> <PUBCHEM_SHAPE_MULTIPOLES>
350.81
5.65
4.31
1.27
2.16
0.12
0.18
4.86
0.21
-3.84
-1.55
0.02
-0.14
1.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.663

> <PUBCHEM_SHAPE_VOLUME>
206.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$