65080
  -OEChem-12282222423D

 34 35  0     1  0  0  0  0  0999 V2000
    0.4241    0.5970   -0.3344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348   -1.5336   -0.3851 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9437    1.2324    0.4545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8486   -1.3565   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4148   -2.8421    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    3.3017    0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8182   -0.8868    0.2275 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8431    0.5865   -0.1800 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5254   -1.5647   -0.2263 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5434    1.2847    0.2271 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2991   -0.7359    0.1558 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4959    2.7253   -0.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0533   -0.7500   -0.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5099   -0.5907    1.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8129   -0.2974   -1.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387    0.0270    1.3430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    0.3205   -1.0358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5044    0.4827    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -0.9975    1.3106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9985    0.6623   -1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5497   -1.7435   -1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4298    1.3008    1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1916   -0.7225    1.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5446    2.7724   -1.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104    3.3253    0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376   -1.0719   -0.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8108    1.1766    1.4162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3935   -2.7050    1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4490    2.7561   -0.2382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9365   -0.9553    1.9575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4559   -0.4212   -2.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012    0.1496    2.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380    0.6754   -1.8713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4616    0.9628    0.4513 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  7  1  0  0  0  0
  2 26  1  0  0  0  0
  3  8  1  0  0  0  0
  3 27  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
 10 12  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  2  0  0  0  0
 15 31  1  0  0  0  0
 16 18  2  0  0  0  0
 16 32  1  0  0  0  0
 17 18  1  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65080

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
74
49
40
13
78
7
22
67
11
77
53
39
71
42
26
75
69
56
37
18
24
46
60
52
57
63
43
9
8
19
58
25
41
59
47
33
29
73
50
31
14
51
28
16
54
65
72
12
2
44
68
55
21
48
66
35
3
6
64
70
30
10
38
45
36
76
15
20
32
4
27
5
61
17
34
23
62

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 0.28
11 0.56
12 0.28
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.68
26 0.4
27 0.4
28 0.4
29 0.4
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.36
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0000FE3800000001

> <PUBCHEM_MMFF94_ENERGY>
57.2771

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.959

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17749111097570957451
104564 63 18124600786234116884
10980938 120 18410008840554365038
11471102 20 18410008836185421358
11640471 11 17775297083603905073
116883 192 18198345044241771300
12236239 1 17775565326065944783
12654215 9 18261105262381052798
13134695 92 18410005516360382988
13140716 1 18193555794639399536
14790565 3 18193003831777570700
15219456 202 18114181938808980947
15653759 3 17240483619794320011
16945 1 18409728473636947278
1813 80 17770797714282678710
18186145 218 18341620346951707494
18219364 16 18261671584005192061
18785283 64 18043263537628414293
19049666 15 17678449775852159055
200 152 18201150053529647511
20645476 183 17988917912357421423
20645477 70 18341045237835355078
20671657 1 18341333408908491197
20681677 76 18261393416385557475
21041028 32 18192994820381282337
21524375 3 18122625230016102094
21639500 275 18339352080423151141
22094290 62 18340769342041909713
22289505 5 18263350400843082061
22854114 111 18411141354958600891
23175994 123 18263089833561368095
23184049 59 18341896285588797623
23559900 14 16806166532017950451
23598291 2 18059847372757216727
25 1 18334857242286510134
2748010 2 18337940191803425796
3472631 163 15769781230410730153
350125 39 17977109285701555355
474 4 18339921627303862297
602551 16 16154002334304847883
74978 22 18341332300812164551
77492 1 17703788107145141487
7832392 63 18270678783122939126
81228 2 17903921058850452768
84936 182 17771902993808758184
9971528 1 18273210885571658452
9981440 41 17264668696302020824

> <PUBCHEM_SHAPE_MULTIPOLES>
335.22
7.7
2.57
1
3.58
1.32
-0.03
0.13
-0.24
-2.55
-0.05
1.06
-0.05
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
700.036

> <PUBCHEM_SHAPE_VOLUME>
187.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$