70639145
  -OEChem-04162415593D

 37 38  0     0  0  0  0  0  0999 V2000
   -5.6888   -0.7509    0.3180 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0632    0.0415   -2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5128   -2.3510   -0.4356 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5800    1.2706    0.7147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1216   -0.0935   -0.1241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193    1.3231    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5229   -0.0683    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3241   -0.7765    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1178    1.2979   -0.2223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3167    2.0061   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8713   -0.8315   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8916   -0.5210    0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7928    2.0976    0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3583   -0.3093   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -1.1632   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    0.0543   -0.9962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4399   -0.4956    1.3521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8233    0.6554   -0.7797 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801    0.1052    1.5684 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718    0.6809    0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6002   -2.1716    0.4082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2695   -1.8581    0.1294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2090    1.8702   -0.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2975    3.0896   -0.2222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9672   -1.8850   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6232    3.1758    0.0381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2806    1.9210    1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4727    1.8020   -0.6772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5237    0.7261    0.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9101   -0.9408    2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3571    1.1032   -1.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1019    0.1225    2.5696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6190   -2.5485    0.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0245   -2.4861    1.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2241   -2.6133   -0.5209 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2153   -0.4309   -2.2686 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9148    1.6164   -0.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 36  1  0  0  0  0
  3 15  2  0  0  0  0
  4 20  1  0  0  0  0
  4 37  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 20  2  0  0  0  0
 18 31  1  0  0  0  0
 19 20  1  0  0  0  0
 19 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70639145

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.36
10 -0.15
11 -0.18
12 0.09
13 0.14
14 -0.14
15 0.47
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.28
22 0.15
23 0.15
24 0.15
25 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
36 0.45
37 0.45
4 -0.53
5 0.03
6 -0.14
7 0.08
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12

> <PUBCHEM_CONFORMER_ID>
0435DE2900000005

> <PUBCHEM_MMFF94_ENERGY>
75.2604

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17530684303998873496
10498660 4 18272935977420952808
10670039 82 18340218380075928716
10912923 1 17676491648600842851
11646440 116 17632579387692056288
11796584 16 8718831998404011248
12107183 9 17320404705824017528
12166972 35 18261115166998033252
12236239 1 17967531272645397522
12403259 118 18186521003359977517
12596602 18 18113330912466649424
12616971 3 16877952620251454845
12633257 1 16153710946849500984
12730499 353 17418381307150523022
12788726 201 17390529719504263714
12916748 109 18412829096828059274
13533116 47 16515680005603370552
13631057 29 18335418028431437651
13685833 64 11314313832331308692
13911852 28 15866296270939712522
13914758 101 15502642785925356167
14251764 18 17603864525352611928
14341114 328 17967253082975841977
15788980 27 13190343478286723371
17844677 252 16630532804155394457
17980427 23 18113904866542826253
19377110 9 18040722463366806771
20511986 3 17749092392977684339
20645477 56 17775560957424808943
21033648 29 17703496744916137937
21065198 48 18040711442027258786
21150785 3 16773787100750180205
221357 26 16056879105032551624
22289505 5 17131830937521341320
23272321 79 18408323306451058065
23402539 116 18040430001842776927
23557571 272 18272382966063773343
23559900 14 18051975818669565695
23622692 88 16370444467114362146
2916195 48 18201433709922294728
29717793 49 11095891492867203624
300161 21 18334573500141963325
3472631 163 18272085024414896060
34797466 226 17989495134133635213
4325135 7 18260829319454263487
465052 167 12107784095656319240
5104073 3 18337395920615419507
542803 24 18040718056208095140
59682541 35 18339926030183638827
67856867 119 17968381263827304493
960060 61 12967123917708223144

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
16.19
1.92
1.14
0.09
0.1
0.19
-4.05
-3.1
-2.87
-0.04
1.9
-0.01
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.467

> <PUBCHEM_SHAPE_VOLUME>
226.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$