71316434
  -OEChem-04252422473D

 36 38  0     0  0  0  0  0  0999 V2000
   -0.1870    1.7437    0.9947 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600   -0.3853    0.0912 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5662   -1.7511   -0.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.2465    0.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5038    0.3175   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2914   -1.5452   -0.4584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5634    0.6909    0.4848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0155    0.4761    0.3131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9583    0.7952   -1.9494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4558   -0.7469   -0.1931 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2063   -0.6847    1.5353 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8712    0.4433   -0.3981 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6108   -2.6335   -1.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9316    1.4707    0.6757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5738   -0.5588    1.7800 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    0.0052    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8275    2.3141   -2.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8311   -0.9660   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2987    1.2398    0.5293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488    0.0217    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6278    0.4668   -2.7553 H   1  0  0  0  0  0  0  0  0  0  0  0
    0.9901    0.3449   -2.1895 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.5674   -1.1260    2.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5319    0.8797   -1.1426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -3.0078   -0.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199   -3.4681   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276   -2.2335   -1.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6016    2.4261    1.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9905   -0.9001    2.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4710    0.1029    1.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1497    2.6831   -1.2245 H   1  0  0  0  0  0  0  0  0  0  0  0
    1.4304    2.6246   -2.9720 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.7964    2.8054   -1.8612 H   1  0  0  0  0  0  0  0  0  0  0  0
   -4.1967   -1.9104   -0.7307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0126    2.0089    0.8095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8135   -0.1591   -0.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  6  2  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 18  2  0  0  0  0
 11 15  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  ISO  5  21   2  22   2  31   2  32   2  33   2
M  END
> <PUBCHEM_COMPOUND_CID>
71316434

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.57
10 0.18
11 -0.15
12 -0.15
13 0.06
14 -0.15
15 -0.15
16 -0.15
18 -0.15
19 -0.15
2 -0.24
20 -0.15
23 0.15
24 0.15
28 0.15
29 0.15
3 -0.63
30 0.15
34 0.15
35 0.15
36 0.15
4 0.12
5 -0.14
6 0.45
7 0.54
8 0.09
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
6 2 3 6 7 8 10 rings
6 4 5 11 12 15 16 rings
6 8 10 14 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
5

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
044033D200000001

> <PUBCHEM_MMFF94_ENERGY>
80.8787

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.401

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18409447016304316423
10498660 4 18131071489662972313
10646746 165 17917710188560975795
11132069 177 18272369754833904897
11640471 11 18043826491839639916
12236239 1 18260545636969688954
12403814 3 18113614565382188261
12633257 1 16877660171248246216
12788726 201 17831585644785281630
13134695 92 17240480312569626708
13140716 1 17985261026877803347
13538477 17 18263078975799836082
13583140 156 17168152286105465491
13965767 371 17832430799827920088
14115302 16 18410858801654948628
14739800 52 18127679647216980592
14863182 85 18273221880493251615
15375358 24 17060337426759385833
15536298 74 17988083270819567759
16752209 62 18271525411355664543
16945 1 18201720686915674127
17349148 13 18410289207714362983
17980427 23 18199454627726436820
1813 80 17823414891043932770
18785283 64 15575572399910769068
19765921 60 17611200633862273916
200 152 17240475901411119649
20233049 118 18342176682608033192
20600515 1 17989205979608024688
20645476 183 18188778377983300903
20715895 44 17900250911050545109
22149856 69 18128841685452541563
22892500 29 16515686671202761292
23175994 123 15864064339507295206
23366157 5 18121508955210727727
23402539 116 17846769724386227340
23557571 272 17560806579660155623
23559900 14 17846505824959011052
23598291 2 18042968864232664126
2748010 2 18057331583042491463
350125 39 17769103345151250153
474 4 17532940630328800684
69090 78 16415470580145917351
7364860 26 17630047053146427086
77492 1 18259980505051659290
8272917 22 17531527589945241675

> <PUBCHEM_SHAPE_MULTIPOLES>
395.76
8.16
2.01
1.54
3.55
0.08
-0.2
-1.06
1.86
0.02
-0.9
-1.45
-0.29
-1.51

> <PUBCHEM_SHAPE_SELFOVERLAP>
866.02

> <PUBCHEM_SHAPE_VOLUME>
214.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$