6451148
  -OEChem-04162411303D

 31 34  0     1  0  0  0  0  0999 V2000
   -1.3303    1.5520    0.1993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3535   -1.3714   -0.1705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3892    1.4985    0.0938 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5460   -2.5202    0.3053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5735   -0.4697   -0.0140 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4288    0.9077   -0.4374 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7601    1.5363   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7449    0.3906   -0.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9638   -0.8367    0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4950   -1.3134    0.1043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1989   -0.6002    0.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1828    0.8007    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -1.3152   -0.0568 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0311    1.4864    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2100   -0.6221   -0.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2274    0.7716    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4881   -0.5688   -0.5077 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5266    0.6738    0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2972    0.9278   -1.5281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9949    2.4232   -0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7519    1.8375    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6829    0.5198    0.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9792    0.3084   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1038   -1.0343    1.2582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2101   -1.7412   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -2.4002   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0454    2.5702    0.2098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4348   -0.3165   -1.5740 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3847   -1.1746   -0.3441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5346    0.4215    1.4275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229    1.2625    0.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 16  1  0  0  0  0
  3 18  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6451148

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.36
10 0.54
11 0.09
12 0.08
13 -0.15
14 -0.15
15 0.08
16 0.08
17 0.28
18 0.28
2 -0.36
26 0.15
27 0.15
3 -0.36
4 -0.57
5 -0.66
6 0.58
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 5 6 7 8 9 rings
6 1 5 6 10 11 12 rings
6 11 12 13 14 15 16 rings
6 2 3 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00626FCC00000001

> <PUBCHEM_MMFF94_ENERGY>
58.2676

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.781

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16392961009463211299
10608611 8 18411416245544991312
10967382 1 18410855455849025266
11132069 177 18410289229067828184
11471102 20 18412822482182869076
11578080 2 16771531039690705707
12236239 1 17603302657493533344
12403814 3 17531241760214415461
13140716 1 18194119839740734217
13221675 6 18409728465020515443
13380535 76 18411981360103868591
13675066 3 18409168852256683296
13862211 1 18411131429067926063
14115302 16 18261402173285680636
14911166 2 18411139112690247478
15196674 1 18411136930825735925
15219456 202 18412263943134408958
15375358 24 18342738520312526926
15442244 35 18267021648645812490
15536298 74 18343019986736128716
16945 1 18409731785019666273
17804303 29 18410859883971077853
18186145 218 18335416824969675885
18522853 276 18342175561521303176
200 152 17703788111133945773
20510252 161 18271526407772253193
20645477 56 18335980951680994944
20645477 70 18130790019118372678
21029758 11 18272366473336972761
21249577 43 18410576192769922539
21267235 1 18411146830715089534
21279426 13 18195810669638924444
221490 88 18264776625900039282
23402539 116 18342167869614502525
23402655 69 18271237236493547429
23559900 14 18341612595216181102
2748010 2 18267585903910511050
296302 2 17775004617457652532
3004659 81 18261118414425962294
335352 9 18338798909835884990
34934 24 18411975888742755890
3545911 37 18411702097515142364
4214541 1 18410856551171395157
474 4 16806739562881783436
495365 180 17489293218577444170
4990 188 18131074805366831076
5104073 3 18410855451543522411
69090 78 18412822495226130439
7364860 26 18267864987018277410
77779 3 18411139129843833701
8809292 202 18335143132389543411
9709674 26 18413112774838604614
9981440 41 17178846342267033080

> <PUBCHEM_SHAPE_MULTIPOLES>
341.97
8.86
1.9
0.64
0.94
0.38
0.02
-1.03
0.47
-0.38
-0.12
0.04
0
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.858

> <PUBCHEM_SHAPE_VOLUME>
181.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$