115067
  -OEChem-09272321033D

 38 39  0     1  0  0  0  0  0999 V2000
    1.0445    0.5738   -0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -1.4349   -0.4645 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6452   -1.3999   -0.2783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5066    1.3724    0.5286 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1618   -2.8103    0.4455 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    3.2736    0.0679 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2235   -0.1734    0.2830 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4828   -0.7968    0.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4557    0.6719   -0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2357   -1.5359   -0.1930 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1146    1.3161    0.2273 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9629   -0.7581    0.1417 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0194    2.7479   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.8799   -0.2801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1192   -0.4722   -1.3826 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8787   -0.7277    1.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8907    0.2487    0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3803    0.0936   -1.1953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1399   -0.1620    1.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2389    0.8532    0.2936 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -0.8902    1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6412    0.7432   -1.2105 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -1.7246   -1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9664    1.3385    1.3156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8209   -0.7381    1.2302 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1000    2.7858   -1.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7936    3.3876    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4174   -0.9001    0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3464    1.3208    1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1046   -2.6643    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0749    2.6930   -0.3159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253   -0.5908   -2.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169   -1.0584    1.8763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9561    0.4081   -2.0617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -0.0518    2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2934    1.3860    1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4695    1.5729   -0.4997 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852    0.2572    0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 28  1  0  0  0  0
  4  9  1  0  0  0  0
  4 29  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  1  0  0  0  0
  6 31  1  0  0  0  0
  7 20  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
115067

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
42
10
3
49
13
7
21
25
31
16
41
29
23
33
50
15
46
5
40
24
27
4
45
47
26
48
20
8
32
18
35
28
30
36
39
44
9
14
17
37
6
2
43
38
19
11
22
34
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.08
15 -0.15
16 -0.15
17 -0.14
18 -0.15
19 -0.15
2 -0.36
20 0.42
28 0.4
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.15
33 0.15
34 0.15
35 0.15
38 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0001C17B00000001

> <PUBCHEM_MMFF94_ENERGY>
61.1853

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.112

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18412265038588446259
10366900 7 17748548134574287747
104564 63 18196937669432200684
10688039 33 17968095278945243317
11045977 3 18113905979113526211
11471102 20 18410011039825410478
11640471 11 17846505875844614073
12236239 1 17775283855136327039
12507557 5 18411702110199526019
12633257 1 17822561810941972264
13134695 92 18409725136816532636
13140716 1 18192708071390694424
13583140 156 18334304188576308987
14341114 176 18410300207352201529
14790565 3 18120099639677397940
14866123 147 16244609406558050435
15081414 286 18412544319132885084
15238133 3 18262250910479373109
15342168 16 18262805210532060741
15653759 3 17168141251901965231
1813 80 17770796615008440758
18186145 218 18410848863106218911
18219364 16 18261387918167808100
18785283 64 18042412502448227933
19049666 15 17678165006292725543
20157964 124 18411135836400301295
20645476 183 17917424371968727039
20645477 70 18341896255735478046
21033648 29 17603852408907303869
21041028 32 18192987119526019516
21267235 1 18340775840644102150
21641784 216 17970086465150219924
221357 26 18334853871127651165
22289505 5 18263355910943231261
23175994 123 18335146336445481262
23184049 59 18413109459049537806
23402539 116 14764335008370966599
23559900 14 18409167714628829507
25 1 18334855056427666346
351380 180 18408041814864248985
4409770 3 15248526621698959959
474 4 18339642342618086793
5104073 3 18338228362149088666
602551 16 16081661070414201955
7832392 63 18270113638599407158
8272917 22 18413110541402752726
9971528 1 18272930514528195380
9981440 41 17336165535267880968

> <PUBCHEM_SHAPE_MULTIPOLES>
370.51
10.26
2.44
0.97
8.36
1.32
0.09
0.71
-1.03
-3.07
-0.06
0.77
-0.1
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
772.572

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$