53495842
  -OEChem-04242407013D

 41 42  0     1  0  0  0  0  0999 V2000
   -0.8922   -1.8680    0.7818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1358   -1.2215   -1.5270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -0.2485    0.9107 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8438   -0.3640   -1.7907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0093   -3.8939    1.3909 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    2.1299    0.7972 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305   -0.6791    0.1109 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8083   -1.0664   -0.7000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5692   -0.1388   -0.7784 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6850    0.6305   -0.0273 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9341    0.0013   -0.7397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1533    1.8295    0.7971 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1934   -2.3428   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5212    1.4692   -1.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7708    1.1077   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2204    2.7968    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0685   -2.8281    0.8066 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2847    2.2899    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1453    2.8492    0.6798 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3441   -3.0218   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4687    2.5689    1.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1611    0.0277    0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -1.3303   -1.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1567    0.5329   -1.5328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5076   -0.0665    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6797    1.4573    1.7160 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0158    2.4018    1.1687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6721    1.5046   -1.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3187    1.9731   -1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647    0.2592   -1.4921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3605    1.7619   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5622    1.6532   -0.4785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6422    3.8084    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1656    2.5931   -1.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4598   -1.5605   -2.1360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1625    3.4219    1.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    0.2450    1.3565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6318    0.1994   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1841   -2.6832   -0.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4832   -3.9393    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3106    3.1952    1.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 35  1  0  0  0  0
  3 10  1  0  0  0  0
  3 37  1  0  0  0  0
  4 11  1  0  0  0  0
  4 38  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 16  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53495842

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.43
10 0.28
11 0.28
13 -0.12
14 0.14
16 0.14
17 0.71
18 -0.12
19 -0.29
2 -0.68
20 -0.3
21 0.5
3 -0.68
35 0.4
36 0.15
37 0.4
38 0.4
39 0.15
4 -0.68
40 0.15
41 0.06
5 -0.57
6 -0.57
7 0.28
8 0.14
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 1 7 8 13 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0330482200000001

> <PUBCHEM_MMFF94_ENERGY>
63.8836

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17187286764334864126
1100329 8 17546452180597911208
12035758 1 17040624562401554483
12633257 1 17546747296279692435
13132413 78 17833833772559197110
13140716 1 18340210785797724024
13544592 271 17912919775344635808
14251711 518 18198063564827609965
14787075 74 18122345675612537222
16945 1 18201441328877558965
20691752 17 18409733971464507729
20905425 154 18125167034632777052
21041028 32 17907878209804434537
22112679 90 17768529387439417589
2334 1 18196658624979627340
23388829 49 17543076675594875182
23419403 2 17103921908876086372
257057 1 17616520766738528109
2748010 2 18053120685066870452
34934 24 17399516727874080576
6992083 37 16028180420964720154
7364860 26 18341604863462470207
7471813 234 17908395006202875671
81228 2 17613731730888005211
9981440 41 17626931316756178120

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
4.78
4.43
1.29
0.55
3.13
0.2
-2.61
0.12
-0.95
-1.44
-0.23
-0.11
-1.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
824.134

> <PUBCHEM_SHAPE_VOLUME>
224.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$