12110
  -OEChem-10091909293D

 25 26  0     0  0  0  0  0  0999 V2000
    1.2209    1.4381   -0.2790 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8300    0.0647    0.6601 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.2250   -1.6695   -0.5424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -0.5818    0.0253 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0453    0.9443   -0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2685    0.5585   -0.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0277    1.6466    0.4938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.2632   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6411   -0.0662   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    1.1412    0.5693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588   -0.7685   -0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991   -0.3244    0.9992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.5862   -0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2548   -1.2097    1.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4133   -0.2992   -0.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3619   -1.1971    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    2.5876    0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3782   -0.8196   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0648    1.7152    1.1222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8696   -1.7097   -1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3596   -0.3378    1.6880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3991    1.2845   -1.7456 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2175   -1.9051    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2755   -0.2892   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845   -1.8855    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  3  4  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  2  0  0  0  0
 13 22  1  0  0  0  0
 14 16  2  0  0  0  0
 14 23  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
12110

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.17
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.15
18 0.15
19 0.15
2 -0.52
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
3 -0.52
4 0.91
5 0.08
6 0.08
7 -0.15
8 -0.15
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00002F4E00000001

> <PUBCHEM_MMFF94_ENERGY>
57.3431

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18271804661971670207
11046707 91 18413669101841250229
11132069 177 17060617811125516501
11543360 7 16588308331859253247
11578080 2 18190436360214977724
12119455 92 14692570992364345077
12236239 1 18335425651565325484
12616999 72 17167864171199174226
12633257 1 16128073599780994298
13167823 11 18333453136015325067
13581323 91 18060417997785423516
13675066 3 16630528431620100517
13760787 19 18187082819626466725
13760787 5 18334013917226546437
14576447 43 18259421923333276538
15188451 53 17060041697335184455
15239191 94 18408881824082535010
15375358 24 14201400499398811044
15375462 189 18334573534121789746
15653759 3 16917064439126486416
16752209 62 18268130007837588029
17804303 29 17988925582546324409
17834072 33 18334861632059565476
18186145 218 14417848129275783149
18222031 100 17917423280972842773
18915474 69 18261112997622693846
19049666 15 16126982776813782492
19422 9 18335143046959409872
200 152 17603865581228861880
20281475 54 18334571343403683883
20291156 8 18410008849133581184
20645477 70 16371004066750453058
21267235 1 18337118890861177198
22169311 14 15697995258335793382
2255824 54 18261396710609792276
22646028 28 18335419049915702914
22854114 59 15697999638943855420
23402539 116 17704348858386517933
23559900 14 17560808748935339500
2838139 119 12966582872457647923
2871803 45 17458060443833926922
351380 180 13830133866898628411
351380 3 18408887343142170067
4028521 119 12251900386652572503
42 15 18060138730242561414
465052 167 18338243755649441447
474 4 17971198264653458084
5104073 3 18130793416579656099
7364860 26 18129379474675886416
94968 8 18113616785774590338

> <PUBCHEM_SHAPE_MULTIPOLES>
306.68
9.21
1.46
1.02
1.91
0.07
-0.06
-3.68
-0.33
0.33
-0.08
-0.48
-0.11
-1

> <PUBCHEM_SHAPE_SELFOVERLAP>
665.454

> <PUBCHEM_SHAPE_VOLUME>
168.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$