3744
  -OEChem-04162411073D

 25 26  0     0  0  0  0  0  0999 V2000
   -4.5293    0.5921   -1.1733 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0690    0.4409    1.0458 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7219   -2.0073   -0.1918 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537   -0.7824    0.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621    0.0893    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4364   -0.3922    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1632   -0.7043   -0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833   -2.0644    0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3215   -0.0688   -0.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2416    1.4816    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4400   -0.1731   -0.3520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    2.0271    0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5939    1.2106   -0.2268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7091    0.3510   -0.1210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9068   -1.1985    1.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4157    0.4738    1.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1362   -3.0126    0.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8776    0.7480   -1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4071   -0.9521   -1.1851 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3026   -2.8054   -0.4086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4096    2.1328    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2822   -0.8079   -0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6571    3.1004    0.1913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5727    1.6555   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4301    0.8511   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 25  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  9 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3744

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
6
5
15
9
14
1
7
12
8
13
10
11

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.65
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
17 0.15
2 -0.57
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.5
3 0.03
4 -0.18
6 0.18
7 -0.15
8 -0.3
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 14 anion
5 3 4 5 7 8 rings
6 5 7 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
00000EA000000002

> <PUBCHEM_MMFF94_ENERGY>
18.8394

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.67

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18333731312626041853
10980938 120 18411979143837173943
11031198 65 18408891736661345502
11471102 20 18411135822903586668
11543360 7 15841551928616706912
12251169 10 10881402032352502425
12654215 9 18408604755990176884
12730499 353 18333734602924574531
13380535 76 18410011069748016722
13705890 14 13686300192459307432
13922767 16 18410289220625489280
14251717 144 18413385419251349551
14415576 193 18408605859395994965
14897335 6 18341046410387494922
14911166 2 18341061769855021574
15219456 202 18261118495128014003
15279308 100 18265622168086216068
15442244 35 17981894042456866833
15775835 57 18341896328585917581
16945 1 18341626923031817434
18186145 218 18341899601329878397
20606313 2 18410854347979623484
20645477 70 18339355254588976095
21499 59 18411980303631402719
21524375 3 18336823212005625602
21639500 275 18412536626471417725
22289505 5 18264758875259634901
231179 274 18040427793733747053
23402539 116 18272363217994121644
23402655 69 18342736304193902301
23557571 272 17458070361372147813
25 1 18410858771679893810
2748010 2 18052834816692102106
276578 36 16443058400591581688
3060560 45 18343018874339891950
4047638 21 18333453148805274960
4072396 5 18336812123117265074
77492 1 17560806489761150523
81228 2 17470157523860087363
81539 233 18259703402167143498

> <PUBCHEM_SHAPE_MULTIPOLES>
271.39
7.29
1.87
0.83
7.3
0.35
-0.02
-3.07
-1.16
-1.49
0.03
0.61
-0.08
0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.131

> <PUBCHEM_SHAPE_VOLUME>
150.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$