70521051
  -OEChem-04272400423D

 32 33  0     1  0  0  0  0  0999 V2000
   -4.4531   -0.2565   -0.1714 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4070   -1.2876   -0.2664 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8638    0.1662    0.5081 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4912    1.1604   -0.2465 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1603    1.1029    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3812   -0.1429    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277   -1.2767   -0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2254   -0.1746   -0.1883 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3609    2.3025    0.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0850   -0.0361    0.2812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3878   -2.6151   -0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8508    0.3268   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7071   -0.2982    1.4970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2239    0.4130   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -0.1840    1.5575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0772    0.7998   -1.8186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2848    1.3452   -1.3102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3290    1.1191    1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5801    2.0010    0.2585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6531    2.1369    1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2796    2.3938   -0.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8285    3.2575    0.2109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566   -2.1928   -0.3752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7647   -3.3547    0.2841 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015   -2.5969   -0.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -2.9632   -1.4425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3900    0.5371   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428   -0.5839    2.3787 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -0.3776    2.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7996    1.7950   -2.1802 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1354    0.8255   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9613    0.0777   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  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  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70521051

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 0.03
11 0.14
12 -0.15
13 -0.15
14 0.17
15 0.16
16 0.14
2 -0.54
23 0.37
27 0.15
28 0.15
29 0.15
3 -0.62
4 0.06
5 0.14
6 -0.17
7 -0.03
8 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 acceptor
6 2 4 5 6 7 8 rings
6 3 10 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
23

> <PUBCHEM_CONFORMER_ID>
043410DB00000001

> <PUBCHEM_MMFF94_ENERGY>
43.7368

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18341331089589669617
10980938 120 17530683195554556268
11578080 2 17464209002945808100
12173636 292 18411132567175997309
12186901 62 18271536337567524541
12236239 1 18040148526665437312
12788726 201 17825954998331179891
13538477 17 18187920750307766266
13581323 91 18411407419323660810
14144814 61 18333446538776870320
14289901 80 15791729711082782013
14993402 34 18334296487024402141
15219456 202 16988558022164205832
15279307 12 18113611309459705882
15342168 16 15720251637335519054
15669948 3 18337106886058391350
15775835 57 18040158417864597204
16752209 62 18412537730357218511
16945 1 18341886424750145787
18186145 218 17418096490087576889
19422 9 17967810544140556642
20279233 1 17346317128795620758
20510252 161 18130785655357688481
20645476 183 18114184193403346735
20645477 70 15864337030917313298
20871999 31 18200888347638508396
21524375 3 18334290938063844515
23048698 100 17313099752448158833
23366157 5 17972883553526819371
23402539 116 18201424887616285661
23493267 7 18261405445992952186
23526113 38 17417266385048168174
23557571 272 17913205648741923418
23559900 14 17989209210103289334
23598291 2 17895192156370417804
2748010 2 18125162637292894191
3323516 105 17203616955917595615
43471831 8 18338791217871886531
474 4 17096377313874895900
4990 188 17203608177093976559
53812653 8 18408323297982351843
633830 44 17677341510637792162
69090 78 16988271066941243975
7364860 26 17770213860723108855
77492 1 17968089833026197842
81228 2 17554592264726736311
8272917 22 17168416048405179387
88987 49 18341886437708777298

> <PUBCHEM_SHAPE_MULTIPOLES>
313.44
7.46
1.83
1.26
0.29
0.51
-0.08
-2.56
1.15
-1.69
0.25
1.71
-0.12
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.578

> <PUBCHEM_SHAPE_VOLUME>
175.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$