132317550
  -OEChem-06192423303D

 34 35  0     0  0  0  0  0  0999 V2000
   -2.6617   -1.0822    0.1610 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8150   -1.3474    0.0151 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6055    0.6714   -0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -0.1627   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4873    1.2037    0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1839    1.8196    0.0855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    0.7914    0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893   -0.5762    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9853   -0.7962    0.5612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9776   -0.0588   -1.5969 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    1.1985    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577   -1.5194    0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    0.2546    0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9722   -1.1038    0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.1239   -0.0216 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9988    0.7049   -0.0814 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    0.1264   -0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132    1.0701    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3186    1.8949    0.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9192    2.6609    0.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3024    2.2116   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1801   -1.7900    0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8768   -0.1772    0.4158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8353   -0.9421    1.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2006   -1.0448   -2.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894    0.3005   -2.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8112    0.6127   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4835    2.2602   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858   -2.5818    0.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -1.8942    0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7355    1.6806   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9122    1.7855   -0.1126 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0984    0.7388   -0.1404 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3368   -0.9493   -0.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317550

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
2
11
6
9
3
4
5
7
8
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.36
11 -0.15
12 -0.15
13 0.12
14 -0.15
15 0.62
16 -0.14
17 -0.3
2 -0.57
28 0.15
29 0.15
3 -0.55
30 0.15
31 0.37
32 0.15
33 0.15
34 0.15
4 0.28
6 0.14
7 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
1 3 donor
3 4 9 10 hydrophobe
6 1 4 5 6 7 8 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
9

> <PUBCHEM_CONFORMER_ID>
07E3016E00000001

> <PUBCHEM_MMFF94_ENERGY>
52.7309

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.55

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 18408606993720814308
11315181 36 18333453162370925184
11401426 45 18411697698946333414
12107183 9 17615967712711212128
12236239 1 17676487250791715104
12390115 104 18057903363005925753
12403259 415 18341886402911819457
12916748 109 18410300207072698050
13214271 11 18411984646460497917
13288520 33 18343022203087017997
13533116 47 16298655119717352184
13583140 156 16515406282710585737
13862211 1 18410852187379250826
14123238 8 18272088301337370324
15042514 8 18266464398077712763
15196674 1 18338800013869384978
15536298 74 18341896230245073478
16945 1 18341321267431265865
17834072 33 18336266833821496764
19489759 90 15285354020372344709
200 152 17917710201430014283
20300324 65 18131348609568925925
20510252 161 18272091552364194576
20645477 70 18339364063804491182
21029758 11 18343579663687555064
21267235 1 18410020952309314298
2297311 6 18201732742788783724
23402539 116 18272929423052763925
23402655 69 18272083842934749749
23559900 14 18268988851368974440
34797466 226 17702959140324820444
34934 24 18267021657563119481
3545911 37 18335704957704864294
4214541 1 18411420583789027400
42788 4 18411139143277257800
474 4 17241618397873895756
474229 33 18410576197123256410
5104073 3 18339643330798143274
542803 24 14333410056121465952
69090 78 18202279221352577982
9709674 26 18341902861658903870

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
11.45
1.49
0.8
11.96
0.1
-0.23
-0.11
-0.58
-0.56
0.13
-0.8
0
-0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.215

> <PUBCHEM_SHAPE_VOLUME>
186.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
