3073
  -OEChem-05112406523D

 28 27  0     0  0  0  0  0  0999 V2000
    0.0052   -0.2661    0.1593 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    0.6444   -0.2328 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2730    0.6550   -0.2461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0071   -1.6239   -0.4826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821    0.2703    0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    0.2523    0.1522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0200   -0.3139    1.9413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738    1.3069   -0.3435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8900   -1.1186   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8790   -1.1111   -0.4482 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5787    1.3047   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6344    0.2604    1.2559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6128    0.1910    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376    0.6976    2.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8659   -0.8275    2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8929   -0.8565    2.3137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5960    1.0664   -0.0359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3173    2.2997    0.0417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5425    1.3760   -1.4364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -1.3477   -0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3537   -1.8896    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6104   -1.2116   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465   -1.3423   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3492   -1.9075    0.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5927   -1.1592   -1.5042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5939    1.0419    0.0267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3222    2.2795    0.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5665    1.4271   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3073

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
6
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.24
2 -0.55
3 -0.55
4 -0.7
5 0.28
6 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 4 acceptor
3 5 8 9 hydrophobe
3 6 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00000C0100000001

> <PUBCHEM_MMFF94_ENERGY>
13.1918

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18342738485936873301
12932764 1 17458618974070665847
14325111 11 18411700993170451252
15775835 57 18186800274897080693
170605 34 18114462271282082529
18186145 218 17703796928738844864
20281407 28 13183025098563744028
20645477 70 18272653389868403758
20653085 51 18335149686535757432
20711983 171 18342175570232459845
21293036 1 17704076243515693576
23402539 116 18260537944694038644
23402655 69 18413109442028255596
276578 36 16443064967691652632
3248919 1 17275110491879323495
528886 8 18341607096998438409

> <PUBCHEM_SHAPE_MULTIPOLES>
212.62
6.2
1.44
1.05
0.04
0.07
0.65
-1.95
-1.38
0.01
-0.29
-0.01
0.19
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
375.259

> <PUBCHEM_SHAPE_VOLUME>
141.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$