3547454
  -OEChem-05231301313D

 32 32  0     1  0  0  0  0  0999 V2000
   -0.9034   -2.4645    1.0949 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8168   -1.7537    0.3178 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1497   -2.1001   -1.0366 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3839    0.1968    1.6969 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0649    0.9656   -0.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5102    0.7995   -0.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4319    1.1073   -1.6627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0220   -0.1852    0.3645 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4687    0.0934    0.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9591    1.3580    0.4730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2879   -0.9489   -0.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4753   -1.6367    0.1940 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562   -0.7156   -0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3274    1.5915    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8370    0.6988   -0.5809 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    0.5546   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704    2.4836    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5500   -1.8374   -0.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9208    1.7930   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.9512   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7439    2.5775    0.5263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4342    2.2937    1.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    3.3876    1.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6448    2.7699    0.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3174   -0.0387    1.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -1.6007   -1.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2984   -2.0406    0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9910   -2.7665   -0.8765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9866    0.0001   -0.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    2.7740   -0.9926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8613    1.9272   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1325    1.3090   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4  8  1  0  0  0  0
  4 25  1  0  0  0  0
  5 15  1  0  0  0  0
  5 19  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7 15  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  2  0  0  0  0
 14 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 18 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3547454

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 -0.14
11 -0.15
12 1.02
13 -0.14
14 -0.15
15 0.66
16 0.08
17 0.14
18 0.14
19 0.28
2 -0.34
20 0.15
21 0.15
25 0.4
29 0.45
3 -0.34
4 -0.68
5 -0.43
6 -0.53
7 -0.57
8 0.48
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 4 donor
1 6 donor
1 7 acceptor
6 9 10 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0036213E00000001

> <PUBCHEM_MMFF94_ENERGY>
50.2464

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338794627832982040
10863032 1 18413670209911099213
10922049 32 18262238811935944261
10967382 1 18341334383955562632
11322862 65 18334574633675862399
11578080 2 16484702545639293515
12138202 97 18260818311088996140
12500047 106 18408881854247532924
12592029 89 18116994373673118035
12730499 353 17972593295985495485
13027679 85 18270969075435588248
13140716 1 18412827958672672010
13296908 3 18413113857518288742
13464514 151 17759802538128323821
13571099 22 18342739572743005764
14115302 16 18262529104269634396
14911166 2 18267585710832122846
15219456 202 18411702097240803334
15375358 24 18343013394198914120
15775835 57 18186517670333168313
16945 1 18191578653699641664
17357779 13 18120076536899963839
18186145 218 18264200314461992533
18619055 16 18413108329821259430
200 152 17703788175463587815
20645477 56 18260828202504544092
20871999 31 18335702779644625668
21501502 16 18335697312204148076
22721475 48 18193000541399195762
22802520 49 18265044902590078645
2334 1 18341617074482085450
23402539 116 18056747750451577532
23493267 7 18333726949129147624
23526113 38 18342164540635241056
23557571 272 18336557109244284340
23559900 14 18340765954225193402
25 1 18340198575496066085
2748010 2 18271249416920376910
3312278 4 18413112783813310168
34934 24 18413100659220743408
528886 8 18343294851594835592
69090 78 18336257973040117093
74978 22 18341897381116713968
81228 2 17970339545791816779
8809292 202 18409170987325090042
9709674 26 18339082687174035542

> <PUBCHEM_SHAPE_MULTIPOLES>
345.71
5.96
2.52
1.09
1.83
0.51
-0.01
-0.93
1.66
-0.43
-0.28
-0.56
-0.04
0.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
736.246

> <PUBCHEM_SHAPE_VOLUME>
195

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$