71571511
  -OEChem-05092417143D

 47 49  0     1  0  0  0  0  0999 V2000
    3.0053   -1.2839    1.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2495   -0.6162   -1.3913 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3369   -0.5336    0.7921 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2771    1.1076    0.4047 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5001    2.0719    0.2479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977   -1.7789   -0.1103 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -2.4764   -0.3380 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9432    0.6046    1.2980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610    3.8444   -0.5420 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446   -0.0844    0.1981 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6390    0.0701    1.2429 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1809   -1.1843   -0.6187 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8607    0.7389    0.5980 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3404   -0.0684   -0.6292 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6822   -2.1301    0.4676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8002   -0.1770    0.0067 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8717   -1.2491    0.2179 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1767   -0.8531   -0.4721 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5929    0.5669   -0.0870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4291    1.5331   -0.3340 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2126    0.7311   -1.5896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7527    2.9557    0.1071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2498   -1.7887   -1.0638 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3891    0.8500   -0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2951    0.5979    2.1378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4944   -1.6890   -1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6892    0.7996    1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9403   -0.9163   -0.2760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8971   -2.8190    0.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5670   -2.7048    0.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215   -0.1489   -1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0388   -1.4300    1.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135   -0.9062   -1.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4751    0.8810   -0.6540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1670    1.5377   -1.4005 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6401    1.5291   -2.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5835    0.0848   -2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0705    1.1720   -1.0733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2326    2.5279    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6343    3.0833    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7688    3.2371   -0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374   -2.3365   -1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678    1.4609    1.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9675   -2.5581   -0.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8747   -2.0451   -2.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7774   -0.8319   -1.0902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0882    4.7436   -0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 39  1  0  0  0  0
  6 18  1  0  0  0  0
  6 23  1  0  0  0  0
  7 17  1  0  0  0  0
  7 42  1  0  0  0  0
  8 19  1  0  0  0  0
  8 43  1  0  0  0  0
  9 22  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 14 21  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  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
 17 18  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71571511

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
65
60
66
58
50
53
23
67
69
36
51
75
71
20
40
17
56
26
57
45
43
73
55
77
38
11
74
41
22
3
6
62
39
30
10
47
24
13
29
52
76
70
64
4
5
42
19
18
21
8
49
35
54
61
37
7
14
63
16
32
27
25
9
33
34
68
46
12
15
59
2
28
31
48
72
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.28
19 0.28
2 -0.56
20 0.28
22 0.28
23 0.28
3 -0.56
39 0.4
4 -0.56
42 0.4
43 0.4
47 0.4
5 -0.68
6 -0.56
7 -0.68
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0444183700000001

> <PUBCHEM_MMFF94_ENERGY>
80.1131

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.191

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18334296512910146634
10369192 42 16770115994602490056
10498660 4 18409158901160453765
10670039 82 18335145297765165516
10759866 29 18262803965086347242
11045515 52 18187353381624178149
11595378 159 18040718030475487481
12107183 9 17541650626267450522
12173636 292 18338509738499338933
12236239 1 17822007622890860215
12553582 1 18338232777691803955
12788726 201 18335135401864973307
128620 24 17603589633585008251
13224815 77 18411976962015023083
14289901 80 18335137553242505994
14739800 52 18263069076829010928
14790565 3 18052819144621164137
15961568 22 18193269922091730276
17492 89 18337946797041783443
18186145 218 17917147187078528978
20510252 161 18342735209129956425
20645477 70 16558760026932128894
20871999 31 18343024388940450711
21857420 4 15689234577387520558
21864079 5 18188216390170872252
221357 26 18273217521100958644
22393880 68 18342181012467791878
22907989 373 18263629698440321725
23402539 116 18272078444741224567
23557571 272 18272658960409019541
23559900 14 17985827021778531494
23598291 2 18041837299227170818
2838139 119 16156215475587647613
2871803 45 18340766039349384574
312423 11 18114458959746506410
46194498 28 17917440873364992660
474 4 17313674866387259812
5104073 3 18341327825250703027
5281201 14 17988932175663891884
5283173 99 18115566190111138557
6049 1 17917986157453053096
633830 44 15984816004482319018
7097593 13 17609762107164276251
7164475 11 18337097978338339407
7615 1 17968927583508586730
7808743 9 18265339417146126460
9709674 26 18412265016887529506

> <PUBCHEM_SHAPE_MULTIPOLES>
420.51
10.46
2.88
1.18
0.76
2.12
-0.03
-0.76
-2.59
-2.78
-0.29
0.98
-0.12
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.056

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$