131751231
  -OEChem-09042104123D

 29 30  0     0  0  0  0  0  0999 V2000
   -2.2506   -0.6307    0.9915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2443    0.6177   -1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5565   -1.1515   -0.7331 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3648    0.0508    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6030   -0.2801    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5963    1.0467   -0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6093    0.3976    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2079   -0.0363   -0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8665    0.6429    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2675    0.2565    0.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5799   -1.0602   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2818    1.2072    0.2850 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9069   -1.4263   -0.3913 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6088    0.8412    0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214   -0.4755   -0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    0.4407    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6028    0.5708    1.9827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -1.1370    1.8020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    1.1297   -1.8457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5943    2.0428   -0.3917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6198    1.3316    0.8155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -0.9442   -0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7223    1.5629    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0700   -0.9251   -1.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8265   -1.8383   -0.2444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0566    2.2383    0.5465 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1515   -2.4525   -0.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3988    1.5813    0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -0.7607   -0.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751231

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.03
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.56
22 0.15
23 0.15
24 0.4
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.7
8 -0.29
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
6 1 2 4 5 6 7 rings
6 10 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
1

> <PUBCHEM_CONFORMER_ID>
07DA5D3F00000001

> <PUBCHEM_MMFF94_ENERGY>
35.4704

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.487

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18187367627608503929
10912923 1 17489592268059286986
11287383 113 18187367653341475408
114248 4 18260547827054863100
11471102 20 18342177769862272640
11615757 297 18059858371857134168
12236239 1 16988846076835641576
13167823 11 17989203758935547359
13760787 5 17846781797592258152
14123238 8 18260548935235559796
14252887 29 17775010046913597254
14386348 63 18260270745755875826
15242439 84 18186238411601864852
15375358 24 18113621196437049634
15961568 22 16950850335821294260
17834072 33 18059855103471339782
17844677 252 18412549799041662716
18186145 218 18113902628406129968
1986462 14 17603588508393124037
200 152 18131067134549926401
20279233 1 18186524301984317090
20281475 54 17846778486008864670
20432913 95 18272937111144411434
20645477 56 17458623368318432861
20645477 70 18341895147960904806
21065201 7 17385439908295290912
22485316 2 18412262830716890739
22646028 1 17203326702096166752
23402539 116 17967807241363369141
23402655 69 18342457024087787628
23557571 272 17676486107993006212
23559900 14 17676490523657170986
26918003 58 18411983555158931946
3268164 11 17168133534188626311
33824 294 18410855443755849474
42 15 17632580431078652752
4214541 1 18412826854628602241
474 4 17344892239199342424
4990 188 18186520977901143474
522135 26 18273215283792210396
5281201 14 18261395525056277036
542803 24 12901546840598177228
573450 72 15769775715113532375
69090 78 18410855485993385434
77779 3 18411982446714659772

> <PUBCHEM_SHAPE_MULTIPOLES>
291.09
11.43
1.22
0.94
0.25
0.11
0.07
1.17
-1
-0.7
-0.12
0.9
0.01
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
606.542

> <PUBCHEM_SHAPE_VOLUME>
163.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$