5547949
  -OEChem-04232407473D

 33 34  0     0  0  0  0  0  0999 V2000
    1.7007   -1.5285   -0.0135 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2681   -0.7432   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4356    1.1132    0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -2.2081   -1.2851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8325   -2.2367    1.2459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7986   -1.6446   -0.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949    0.5390    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0526    1.2287   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9017   -0.9614    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3647    0.5123   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5248    1.1633    0.0651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -1.6439    0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9031   -0.2364   -0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1697    2.7288   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3539   -0.9592    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.2480    1.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3604    0.2726   -1.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3197    1.2695    1.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3104    1.2940   -1.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7899    1.7924    0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2182   -2.7285    0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0369    1.0961   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0150    0.9951    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6377    2.2533    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0302    3.0442   -0.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3070    3.2136   -0.5075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2961    3.1252    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3096   -1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104   -0.1390    2.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9934   -0.0938   -2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915    1.6594    2.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6749    1.7032   -2.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5286    2.5886    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  3 10  2  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5547949

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
9
5
4
8
7

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 1.49
10 0.54
11 0.14
12 -0.14
13 -0.01
14 0.14
15 -0.14
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.12
20 -0.15
21 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
4 -0.65
5 -0.65
6 -0.51
7 -0.12
8 -0.12
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 13 16 17 18 19 20 rings
6 7 8 9 10 12 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0054A7AD00000001

> <PUBCHEM_MMFF94_ENERGY>
69.5565

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18342741827463933032
10646746 165 18413107260443065452
10670039 82 18334305266576196908
11595378 159 17676478424222971881
12173636 292 18339637841982886751
12236239 1 17822288037574910696
12390115 104 18058463015057570465
12403814 3 17530676624307191837
12596602 18 17023183880784880584
12633257 1 16153422896257034040
12788726 201 17029392973925337186
13140716 1 17976543041729744835
13224815 77 18411418410150213386
13583140 156 15503227837094803464
13675066 3 11891333179158746207
14341114 328 17676763270970101520
14528608 73 18202560704871549125
15196674 1 18410855468734037578
15536298 74 18340209600376363190
18186145 218 18118123572009257703
20645477 70 16917076520975037564
20715895 44 17829030032075532533
23227448 37 18128532858763235853
23557571 272 18269007521101238807
23559900 14 18055632811201528111
245318 6 17026297801258649468
341906 21 18335137609277832988
34797466 226 17274826908374513301
34934 24 18411414021115811967
350125 39 18336827486094184022
38570 142 16734695159178889452
4340502 62 16805326578881334643
474 4 17821734957034115204
5104073 3 18335988558737892643
59755656 215 18341900654472825982
633830 44 18334011731241634862
67856867 119 18335693906374593634
7097593 13 17538269649408209211
7808743 9 18124311868749190216
960060 61 12967130536221229984
9709674 26 18411423899266552535
9981440 41 18260547865694297578

> <PUBCHEM_SHAPE_MULTIPOLES>
386.98
11.04
2.47
1.03
1.29
0.02
-0.01
-5.25
0
0.49
-0.02
-1.41
0.07
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
814.148

> <PUBCHEM_SHAPE_VOLUME>
218.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$