71117615
  -OEChem-04262405113D

 39 41  0     0  0  0  0  0  0999 V2000
   -3.2599    1.6910    1.1303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612   -0.2481    0.2131 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5681   -1.2531   -0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9278   -1.4416   -0.6112 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6635   -2.1877   -0.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813    0.0445    0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5416    0.1766    0.3868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1000    0.5901    0.6058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2397   -1.5009   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0822    0.9080   -0.8360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5346    0.6342    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4336   -0.3371    0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5194    1.3751   -0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8463   -0.1728    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -0.0340   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    0.1313   -0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2943   -0.8440    0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0078    1.2678   -0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791   -0.6827    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3924    1.4293   -0.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2281    0.4540   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7889   -2.1142   -0.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8474   -1.0987   -1.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7914   -2.6794    0.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3884   -2.9360   -0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5965    0.8413    1.2570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1510   -0.7042    0.6191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1164   -2.4736   -0.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4497    1.7760   -1.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0317    0.2538   -1.7145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473    1.6572    0.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1852    0.5262   -0.4699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6014    2.0669    0.1900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8671    1.8924   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815   -1.7357    0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3697    2.0370   -1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3298   -1.4421    0.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201    2.3143   -1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3062    0.5797   -0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 21  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71117615

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
11 -0.15
12 0.02
14 -0.02
15 -0.07
16 0.07
17 -0.15
18 -0.15
19 -0.15
2 -0.66
20 -0.15
21 -0.15
28 0.15
3 0.05
31 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.3
5 0.26
6 -0.24
7 0.3
8 0.71
9 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 13 hydrophobe
1 3 cation
5 3 6 9 11 12 rings
6 16 17 18 19 20 21 rings
6 2 3 4 5 6 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
1

> <PUBCHEM_CONFORMER_ID>
043D2B2F00000001

> <PUBCHEM_MMFF94_ENERGY>
25.3135

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.548

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17910672404592376919
10595046 47 18339081592452798890
10968037 39 18202563986711788311
11315181 36 17989210377448242256
12107183 9 17833832669232728466
12236239 1 18187645829714802418
125118 31 17748829605214262324
12516196 113 12751238099623977962
12596602 18 17822295716459277080
13167372 99 18259984856001489668
13533116 47 17418097555994372990
13540713 4 17557688438315451203
13685833 64 10159695802493733484
14123256 10 17704352161010529557
14251752 14 18408037399078660468
14251764 18 18408604789965046823
14933364 13 17822010908640815180
15048467 5 18260546723369606981
15183329 4 18343587335005184000
15348495 7 15285652044159012940
1577012 14 18334574681305481510
15849732 13 17967816050583853975
19489759 90 17846782909872646010
20281389 69 18113616781020999052
20511986 3 18337661006023074326
21150785 3 14908177560359897624
21267235 1 18200313355356626039
220451 1 15357694206452942602
2215653 11 17275107236663332702
22224240 67 15068623794785574793
22288116 15 17988066895016351031
23402539 116 18272647973830000375
23536379 177 18260829310964490826
23559900 14 17988073512495505736
29717793 49 18342742923455793934
300161 21 18409447007888396722
3004659 81 18411704275670300802
335352 9 18343579660151866237
34797466 226 17131844209186673740
3545911 37 18272373070469678994
4073 2 17822297946265131186
4214541 1 18341615936463133320
5104073 3 18336547213934865114
542803 24 18335702767445603666
559249 180 18411134761915334879
59755656 520 17240480325470502323

> <PUBCHEM_SHAPE_MULTIPOLES>
416.34
20.66
1.65
0.84
8.87
0.31
-0.01
-7.77
2.9
-1.11
0.2
-0.34
-0.16
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
891.926

> <PUBCHEM_SHAPE_VOLUME>
230.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$