3748
  -OEChem-04162401123D

 26 26  0     0  0  0  0  0  0999 V2000
    0.4455   -1.6818    0.8729 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356    0.2441    0.7427 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1005    0.5047    0.4555 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8265    0.4888   -0.4277 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2697    0.5397   -0.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -0.3758   -1.5556 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7346    0.3642   -0.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1821   -0.5261    0.5499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2197   -0.1709    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0578   -1.1517   -0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6375    1.1277    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3548   -0.7701   -0.5709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9533    1.4072    0.0430 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1299    1.5828   -0.7149 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6897    0.8465    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5632   -0.2307   -2.4017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9363   -1.4330   -1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8714   -0.1735   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0140    1.0364    0.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3845    0.5932   -0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9487   -0.6628    0.2943 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8691    1.4416    0.1423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7434   -2.1789   -0.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0194    1.9219    0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0713   -1.4908   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3547    2.4088    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  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
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  2  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3748

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 -0.15
12 0.16
13 0.16
15 0.36
2 -0.64
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.42
4 -0.62
5 0.27
8 0.54
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
3 5 6 7 hydrophobe
6 4 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00000EA400000001

> <PUBCHEM_MMFF94_ENERGY>
22.9984

> <PUBCHEM_FEATURE_SELFOVERLAP>
31.916

> <PUBCHEM_SHAPE_FINGERPRINT>
114248 4 17704070715892822660
12251169 10 8286199444250318986
13705890 14 17275387599301516542
14943859 89 18408042909563672000
14993402 34 17821725069750381060
15775835 57 18187363212065683944
18186145 218 18271254845669322824
19107657 47 15791724209377395012
1986462 14 18272370879872756341
200 152 15698004024474716680
20201158 50 17632583759899944310
20279233 1 17704075101128168078
20281407 28 14476958969459119811
20300324 65 18342737450728481133
20361792 2 13326850015580338907
20645476 183 17967530211519982827
20645477 56 18272936003180226561
20645477 70 16988289677134647734
20671657 53 16056891217008968456
20871999 31 18131058373228268615
21501925 9 9078818680874365761
22169311 14 12107786319805728660
22485316 2 15052013459264996325
23402539 116 18411411822229680644
23557571 272 18131074865200986813
23559900 14 18343580764153607768
2748010 2 17906157805104335539
449060 50 12396299257682137594
57096353 35 18336252514295173431
57812782 119 17846500344005851628

> <PUBCHEM_SHAPE_MULTIPOLES>
246.72
7.8
1.3
0.98
4.87
0.05
0.17
-1.28
1.88
-0.86
-0.1
0.53
0.2
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
501.072

> <PUBCHEM_SHAPE_VOLUME>
142.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$