5281672
  -OEChem-04162409323D

 33 35  0     0  0  0  0  0  0999 V2000
   -0.5112   -0.8516    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5098    2.6902   -0.0303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6299    1.7027   -0.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683    2.8249   -0.0160 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7210   -3.0446    0.0125 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4047   -0.4639   -2.3940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4231   -0.4021    2.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7837   -0.6789   -0.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5391    0.4822   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    0.3107    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8779   -0.7439    0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949    0.0535    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2700    1.5542   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7436    1.7195   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9354    0.5310    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6099   -1.9315    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3867   -0.0544    1.2114 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3774   -0.0847   -1.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0042   -1.8872    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654   -0.6583    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7504   -0.3303   -1.2065 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598   -0.2997    1.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4418   -0.4378    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0971   -2.8901    0.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8625    0.0512    2.1588 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8458   -0.0031   -2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7523   -0.6219    0.0060 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4491    2.4455   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0228    2.4583   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6693   -2.8284    0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3451   -0.6299   -2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658   -0.2143    2.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0450   -1.0814    0.8419 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5 19  1  0  0  0  0
  5 30  1  0  0  0  0
  6 21  1  0  0  0  0
  6 31  1  0  0  0  0
  7 22  1  0  0  0  0
  7 32  1  0  0  0  0
  8 23  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 16  2  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 15 20  1  0  0  0  0
 16 19  1  0  0  0  0
 16 24  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 21  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281672

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.16
10 0.05
11 0.08
12 0.03
13 0.09
14 0.47
15 0.08
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
22 0.08
23 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.53
7 -0.53
8 -0.53
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
6 1 9 10 11 13 14 rings
6 12 17 18 21 22 23 rings
6 9 11 15 16 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
516

> <PUBCHEM_CONFORMER_ID>
0050978800000001

> <PUBCHEM_MMFF94_ENERGY>
70.1388

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.862

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18186519908501798547
10319926 262 18198603485773097786
10411042 1 18266460000579509435
11046707 91 18409449210995564455
11370993 144 16773527585434617699
11796584 16 18126008157640724950
12236239 1 17749111063237261334
12390115 104 17913218564047082769
12553582 1 18408609184091020115
12616971 3 17240202101556732514
12788726 201 18187930517211311697
13140716 1 18339923822575807505
13675066 3 17775282789599270323
13760787 5 16805322192976049615
13782708 43 17775291521954021342
14386348 63 17846500314062399886
15196674 1 18410575132113772293
15961568 22 18337949121204808708
16752209 62 18334575737187090731
17138139 8 17533211096977537954
17349148 13 17603863386569204226
17804303 29 18413107273254302817
18222031 100 18271242845620719591
18681886 176 18335424599762399302
19141452 34 17703791465994378639
200 152 16588022390222101596
20028762 73 17985547990797208807
20511986 3 17676474034866394788
20600515 1 18341603798295601329
21033648 29 17203315693947359666
21033650 10 18045807618909597788
21065201 7 18342459192914403214
21267235 1 18336552702745150891
2297311 6 18341902891317090206
23175994 123 17275108336238329489
23366157 5 17898009285376015365
23402539 116 18409444778141026342
23557571 272 18202002080108833488
23559900 14 18271531879855649654
2838139 119 14835294130611578897
3004659 81 18113898294567882902
335352 9 18410291433272021301
474 4 16951705768799772796
5104073 3 18340488975609977913
573450 72 18259979353588934962
602551 16 18412541016144434722
67856867 119 18187931741772934700
6823239 73 18273217508654251016
7495541 125 18131631201701337944
77492 1 17676210135127746980
7970288 3 18337952419138454771
9709674 26 18120937467320452411

> <PUBCHEM_SHAPE_MULTIPOLES>
426.37
11.32
2.29
1.26
4.03
0.54
0
-4.76
0.04
-3.77
-0.01
2.62
-0.24
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.962

> <PUBCHEM_SHAPE_VOLUME>
223.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$