71317213
  -OEChem-05052412553D

 33 33  0     1  0  0  0  0  0999 V2000
   -0.9277    1.5630    0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3496   -1.7271   -0.4595 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3882   -2.3445    0.1890 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3717    1.6084   -1.5862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5446    2.3248    0.2286 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4497    0.6561    1.4113 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2389   -0.1868   -0.3897 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.0852   -0.3275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4662   -0.8096    0.1808 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9146    0.0027    0.1561 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8924    0.6335   -0.1133 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3739    1.3972   -0.1756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2290    0.9797    0.5370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3949    0.1584    0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3114   -3.0024    0.1631 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6366   -0.1680   -0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390   -1.1716   -1.4207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.9534    1.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9958   -0.0785    1.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.7912   -1.1948 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    2.1568    0.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1663    0.8933    1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0316    0.3336    0.1686 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3159   -0.5436   -1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4057   -2.2840    1.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    2.5674   -1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -3.6272   -0.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -2.9485    1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2635   -3.4981   -0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3959    2.5247    0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    0.2812   -1.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5150    0.2297    0.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7366   -1.2529   -0.5899 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  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3  8  1  0  0  0  0
  3 25  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  1  0  0  0  0
  5 30  1  0  0  0  0
  6 14  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71317213

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.3
11 0.28
12 0.56
13 0.28
14 0.57
15 0.28
16 0.06
2 -0.56
24 0.37
25 0.4
26 0.4
3 -0.68
30 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
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 7 donor
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
044036DD00000004

> <PUBCHEM_MMFF94_ENERGY>
39.3576

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.875

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410005529456326728
12500047 106 18341612581677067064
13140716 1 18338805631713294001
13380535 21 18340491062605542658
13380535 76 18342455894353224199
14178342 30 18336537291927765402
15219456 202 17846777447085559192
15775835 57 18336266743542631696
16945 1 18409727331239034493
17804303 29 18341618143686089216
18175812 5 18131350821651208812
20510252 161 18200594829536303938
20871999 31 18337399339525112934
21041028 32 18047763881902696243
21452121 199 17689423210839726723
21501502 16 18192719057658730588
22112679 90 18115318880913289724
22344851 262 18261398823279767649
23402539 116 18272080626605378671
23419403 2 17618180294741089637
23557571 272 18202013152365496894
23559900 14 18272655619847427868
23598291 2 17896047696654884828
2748010 2 18196363934599478365
43471831 8 18334850611189983930
5104073 3 18341609343946888602
53812653 166 18343018848295657848
6333449 129 18343862216658371614
7364860 26 17911519792295036278
75552 356 18411136960996047526
77492 1 17676485077480214986
84936 182 17697312911238907417
90316 7 17968639558997399948

> <PUBCHEM_SHAPE_MULTIPOLES>
289.08
6.38
2.57
0.89
5.49
1.25
0.05
-0.88
-0.76
-3.06
0.03
0.43
-0.26
-0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
574.521

> <PUBCHEM_SHAPE_VOLUME>
168.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$