5590
  -OEChem-04182420043D

 44 44  0     0  0  0  0  0  0999 V2000
    3.3935   -0.5682   -0.1020 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9381    1.5980   -0.9211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2168   -1.1443    0.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7689    1.5492    0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481    0.1171    0.6440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6835   -0.9866    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -2.3286    1.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8393   -1.5483   -1.2963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5624    2.5262    0.9434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    1.6573   -1.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3138    2.0311    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.7141    1.1855 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0533   -1.1276   -1.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.5720    1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3338   -0.9857   -1.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0402   -0.7077   -0.0639 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9831    0.3094    0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2553    0.8947    0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0261   -0.1047    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6747    0.1935    1.7070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -2.1212    2.0563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5858   -2.5549    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9907   -3.2405    0.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9305   -1.6248   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4825   -2.5327   -1.6252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6325   -0.8446   -2.1033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1731    2.5208    1.9679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6230    2.2528    0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5009    3.5562    0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3600    1.1773   -1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    2.7063   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270    1.2120   -2.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    3.0980   -0.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8271    1.9242    0.9748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7246    1.5258   -0.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -0.6025    2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5489   -1.3443   -2.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8733   -0.3810    2.0835 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597   -1.0921   -2.1791 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3113    1.1466    1.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -0.2481    1.7704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9708    0.1073    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7266    1.5893    0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5101    0.9681   -1.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  2 44  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  2  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5590

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
16
13
12
7
14
6
2
15
10
11
8
4
17
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.36
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.28
18 0.28
2 -0.68
3 0.14
36 0.15
37 0.15
38 0.15
39 0.15
44 0.4
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
3 3 7 8 hydrophobe
4 4 9 10 11 hydrophobe
6 6 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
000015D600000001

> <PUBCHEM_MMFF94_ENERGY>
74.3894

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342731910416166380
10646746 165 18410014330076197348
11132069 177 18113900420792926876
11405975 8 18338517435434622346
11961588 58 18115848760093441413
12138202 97 18130214953114937095
122479 349 18341333284074695753
12403814 3 18129947900474953859
12670546 56 18262224565461066370
13296909 8 18113056038749144655
13675066 3 16950850189279955002
14178342 30 17603876597614852506
14251764 30 12893916312107918845
14251764 38 18270112556384550832
14289901 80 18334574685421438826
14787075 74 17463132688451968450
15061688 2 17679008306521811421
15163728 17 18270702895317278452
15209294 21 17749105578374152826
15342168 16 18127135165290433753
16945 1 18260561012852790935
1741750 31 18339080384902402779
17834072 32 18340207392811002936
20645477 56 18336837389782223539
21339142 149 17895199930034637171
21713013 43 14763190446916112997
23114952 82 17416417454501826300
23227448 37 18333452053478280141
23402539 116 18339354279657955415
23493267 7 18342173345587399114
23557571 272 18272660068431382446
23559900 14 18127974114390483638
27216 239 18342178864720185147
2838139 119 18270953562499271504
4028521 119 18338507543771290821
4175511 318 17917428752539748430
474 4 17894634781522079548
5104073 3 18335415764793158554
633830 44 17911518701647383405
81228 2 18336557075127463811
9925002 15 17338991267218461662

> <PUBCHEM_SHAPE_MULTIPOLES>
358.69
8.56
2.46
1.35
11.65
0.77
-0.16
5.03
-0.22
-2.58
0.07
-0.4
-0.19
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.201

> <PUBCHEM_SHAPE_VOLUME>
212.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$