2353
  -OEChem-07012623213D

 43 47  0     0  0  0  0  0  0999 V2000
   -6.1547    0.0362   -0.1051 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0317   -2.0625    0.2639 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2801    1.4610    0.3240 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7974   -0.7744   -0.1678 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0959    1.2172    0.2729 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.6730    2.4499    0.5795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    2.5374   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5360    0.0317    0.0321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6986    1.2841   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0123    0.0533    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4465    1.2972    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2405   -1.1117   -0.2228 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2534    0.1867    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6376   -1.0458   -0.2148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1000    1.3436   -0.2358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7818   -1.1157    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8012    0.1699   -0.0801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1603   -1.0251    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552    0.2729    0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4371   -2.1742   -0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -0.8549   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2944   -1.3820    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8288   -2.0777   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5717    2.2905   -0.7965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -1.0075    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0316    3.3241    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    2.3849    1.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5812    2.6327   -1.3770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4732    3.4223   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8542    2.2760    0.5192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2390   -2.0626   -0.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6162    2.2839   -0.3976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3240   -2.0847    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9807   -3.1393   -0.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8304   -1.8184   -0.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8875   -1.5397    1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4302   -2.9613   -0.6442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0023    3.2253   -0.4271 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641    2.5247   -1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    1.8058   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2449   -2.0234    1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1218   -0.2772    1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5251   -0.8976    0.9306 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  2  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 19 21  2  0  0  0  0
 20 23  2  0  0  0  0
 20 34  1  0  0  0  0
 21 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
2353

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
11 0.21
12 -0.15
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.08
2 -0.36
20 -0.15
21 0.08
22 0.56
23 -0.15
24 0.28
25 0.28
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
37 0.15
4 -0.36
5 -0.21
6 0.49
7 0.14
8 0.36
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 1 2 17 18 22 rings
6 13 14 19 20 21 23 rings
6 5 6 7 8 9 10 rings
6 5 8 11 12 13 14 rings
6 9 10 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
0000093100000001

> <PUBCHEM_MMFF94_ENERGY>
99.9502

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.913

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18342444964468409130
10835480 77 18410003343445223381
10906281 52 18267043767943534737
11578080 2 16808121407936261031
11719270 70 18342171155513066086
11963148 33 18411411830309101150
12107183 9 17617378381259765850
12166972 35 17821731645656918332
12236239 1 17822010883008089802
12403260 363 18334577906778623304
12516196 113 18131068238488390363
13288520 33 18410293601787491197
13402501 40 18411982468522084955
13544653 18 18409175419731242113
13685833 64 18336551603407583531
13862211 1 18412260657764249207
14341114 176 18410862074936992815
14787075 74 18336547213180548803
15196674 1 18411420600863245597
15352361 1 18411420613995963383
15927050 60 17479735361439718828
15961568 22 17676773175339546252
17349148 13 18041002830030970924
17492 89 18196653999653797094
17844677 252 18409174294117787077
1813 80 17603307059534533365
18681886 176 18411979157703199426
200 152 18060135410206396465
20028762 73 18342455941725166742
21033648 29 17202182067489349195
21130935 74 18272087133318035818
21236236 1 18342458093872520833
21267235 1 18341337721240266126
21315763 129 18334856087256922716
21792934 111 18342448236600894977
221490 88 18340772537872039942
22149856 69 18270414866341501377
23402539 116 18333728000873914943
23522609 53 18125471758880020745
23559900 14 18339917108977310768
239999 70 18271813397924886782
2871803 45 18335701624230032963
3004659 81 18260547823034156952
314194 84 18201998858993910615
329604 57 18410858758821502056
350125 39 18411699885839242940
4073 2 18114187474895478851
4214541 1 18338517443676163205
4325135 7 18408325514127506668
5104073 3 18271805657702255616
5283173 99 18187921725661189477
59755656 215 18410014308190612558
67856867 119 18334857229950429428
7495541 125 18060133262907488480
9709674 26 18126289644700087990

> <PUBCHEM_SHAPE_MULTIPOLES>
486.03
14.51
2.56
0.74
1.61
0.77
-0.03
-5.18
-0.88
-0.37
0.18
-0.48
0.03
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1101.711

> <PUBCHEM_SHAPE_VOLUME>
254.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
