16758817
  -OEChem-05042420263D

 45 49  0     1  0  0  0  0  0999 V2000
    3.0200   -2.0487    0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8902    1.2637   -1.0161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0172    0.7610    1.1661 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2767   -3.2353   -0.1467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4220   -1.2407    1.5106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3799    1.2571   -0.9965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1360    0.0088    0.5420 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6315   -1.0336   -0.3761 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6260   -1.9207    0.3887 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0266   -0.9633   -1.1716 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1163    0.3540   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -2.3014   -0.6612 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5387   -0.8703   -0.9073 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6714    0.3736   -0.7871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2019    0.3531   -1.5647 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3449    1.6312   -1.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0283    1.5324   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9735   -0.7358    0.5448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4030    0.5944   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1820    1.5349   -0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2761    1.0366    1.7742 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0557    2.0425    0.9462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9696    0.2047    1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5039    1.4018    2.5234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742   -1.2367   -1.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1288   -1.5851    1.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0820   -1.0201   -2.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594   -2.7933   -1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0325   -1.7741   -1.2920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5552    0.0989   -2.5709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8644    2.4593   -1.1108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2323    1.9422   -2.6565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5200    2.4741   -0.7871 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2183   -4.0239    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6554    2.2936   -1.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8003    0.6317   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8385    0.1055    1.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0838    1.4391    2.7737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0410    2.2292    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4998    2.9880    0.9321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0058    0.3577    1.3923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9237   -0.6972    2.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718    1.2696    2.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5421    2.3195    1.9270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1409    1.5374    3.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 24  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16758817

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.3
10 0.14
11 0.79
12 0.38
13 0.06
14 -0.28
15 0.06
16 0.14
17 -0.29
18 0.57
19 0.57
2 -0.56
20 0.28
21 0.28
23 0.3
25 0.1
26 0.1
3 -0.56
33 0.15
34 0.4
4 -0.68
5 -0.57
6 -0.57
7 -0.42
8 -0.05
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
5 7 13 15 18 19 rings
6 10 13 14 15 16 17 rings
6 2 3 11 20 21 22 rings
7 1 8 9 10 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00FFB82100000001

> <PUBCHEM_MMFF94_ENERGY>
87.7325

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.105

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 13839983296661129896
10165383 225 18267883816070084776
10382601 240 18334867108221924210
10863032 1 18060699519716844983
11132069 177 18187642535258504821
11582403 64 16594998782841698413
11640471 11 17489309638084435755
12382932 28 18114461253110991772
12390115 104 18051696843849072340
12633257 1 18266464213166896003
12892183 10 18338537278162177833
13140716 1 18337096904512548206
13224815 77 18409444799642138996
14178342 30 18264213688889970930
14223421 5 17968654887413458557
14251764 38 17624991430543166273
14787075 74 17413009243534074365
15219456 202 18186520981784647791
15238133 3 17631182883159556968
15309172 13 18410012173385553548
15375358 24 17967805042440515853
16945 1 18188762972119876014
1813 80 17200242435085264582
19049666 15 17680986288900235815
19784866 170 18113898282036519436
20510252 161 17548685735680374434
20739085 24 18265070062572101100
21756936 100 17703235134384775424
21864079 5 17489596640520831737
22182313 1 18115858629943741828
23493267 7 17675926512656728564
23558518 356 17827060819334355517
23559900 14 17313950697328894862
2748010 2 18188478069848856198
350125 39 18265044744077384612
427121 178 18270135598477015234
458136 41 18410581695245560070
474 4 18202278091575569691
49207404 50 18187082832237088117
495365 180 18267285569975088013
633830 44 17775016664751396629
81228 2 17761761167679609222

> <PUBCHEM_SHAPE_MULTIPOLES>
453.71
7.4
2.49
1.87
0.31
1.41
0.6
-4.46
2.29
-1.41
0.25
1.43
-0.86
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
994.073

> <PUBCHEM_SHAPE_VOLUME>
242.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$