14101
  -OEChem-04192419053D

 18 19  0     0  0  0  0  0  0999 V2000
   -0.9143   -1.4112    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6437    2.6517    0.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2707   -1.2522   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4841    0.5751   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3181   -0.8085   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    1.4305   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7642    1.1342   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -1.6440    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0102    0.7299   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.2961    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7161   -1.0899    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0476   -0.6115    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    2.2105   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3177   -2.7241    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9085    1.3369   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8785    0.7233    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5874   -1.7385    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9749   -0.5812   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2  6  2  0  0  0  0
  3 12  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14101

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.16
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 0.45
2 -0.57
3 -0.53
4 0.09
5 0.08
6 0.47
7 -0.15
8 -0.15
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 donor
6 1 4 5 6 9 12 rings
6 4 5 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000371500000001

> <PUBCHEM_MMFF94_ENERGY>
30.603

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18194682794004920710
11206711 2 18337113358652955212
12032990 46 18410300241195429811
12423570 1 17917425389454008678
12897270 3 18410572864307418294
13380535 76 17908134387381762085
14325111 11 18410855456049621732
161256 15 18341611542384717200
16945 1 18266741268637692902
193761 8 17978510836588336647
19973954 147 18339081458765389838
20201158 50 18335136522535069011
20871998 184 18201998785499353863
21040471 1 17906171754973522336
21501502 16 18338239245785626312
2334 1 18410573998073282789
23463225 33 18409450292863099398
23552423 10 18260833665734209750
23559900 14 17478894884223348966
241688 4 18410012113314163633
2748010 2 18411133640954698813
5084963 1 18201156564103683418
528886 8 18411695504202298971

> <PUBCHEM_SHAPE_MULTIPOLES>
229.35
4.03
2.09
0.59
0.1
0.7
0
-1.2
0
0.43
0
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.603

> <PUBCHEM_SHAPE_VOLUME>
122.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$