18956898
  -OEChem-05112407313D

 24 25  0     0  0  0  0  0  0999 V2000
   -1.2445   -1.7184   -0.0960 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1643    1.7409    0.2893 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4750   -1.2225   -0.0055 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7186    1.0409    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3898    0.0858    0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4882    2.5145    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0901   -1.2674   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7418    0.4533    0.1350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9779    0.5836    0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4204    3.2357   -0.9099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -2.2402   -0.1910 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7479   -0.5106    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3103   -0.8405    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4186   -1.8552   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420    2.9397    0.9694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3550    2.7527    1.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8239    1.2585    0.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4186    2.8853   -1.5196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2894    4.3108   -0.7485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3398    3.0976   -1.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8211   -3.2865   -0.3175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7978   -0.2286    0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2028   -2.5993   -0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1359    1.7744    0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  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 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18956898

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.23
11 -0.15
12 -0.15
13 0.71
14 -0.15
17 0.15
2 -0.53
21 0.15
22 0.15
23 0.15
24 0.45
3 -0.57
4 -0.17
5 0.03
6 0.14
7 0.08
8 0.08
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 2 donor
1 3 acceptor
6 1 4 5 7 9 13 rings
6 5 7 8 11 12 14 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>
6

> <PUBCHEM_CONFORMER_ID>
0121426200000001

> <PUBCHEM_MMFF94_ENERGY>
44.4002

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.398

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18267584800072286994
11206711 2 18195249923093422742
12138202 97 17614001789756863988
12524768 44 18411698828506999042
13140716 1 16753815261756595787
13380535 76 17474944329367221287
161256 15 18413671301075495850
16945 1 18194683665930832570
193761 8 18267585706505643240
19591789 44 16968032605242625730
21501502 16 18267028262758246218
2334 1 18339359768119114291
23552423 10 18336270063172822450
23559900 14 17335342628863113862
241688 4 18410015394626804385
2748010 2 18411697716115633581
2897 32 17907296911487123389
5255222 1 18196374719214989920
54173680 148 17834960767614641466
7364860 26 18052541263856028353
81228 2 18264209110692138881

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
3.8
3.16
0.69
1.08
1.04
-0.05
-1.01
-0.12
-1.76
-0.36
-0.1
0.22
0.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
585.185

> <PUBCHEM_SHAPE_VOLUME>
148.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$