69861395
  -OEChem-05072405173D

 41 44  0     0  0  0  0  0  0999 V2000
    1.4198    1.8688   -2.4494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6933   -3.9805    1.0240 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    1.2595   -2.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -1.8667    0.8014 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2886    1.0647   -0.0762 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    1.4414    0.4278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5209    0.4030    0.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3965    1.2592   -0.3808 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -0.9403    0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7512    0.8589    0.1972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9761    0.6454   -0.5584 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480    2.6969    0.9887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4055    1.4904   -1.8671 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617    0.6201    1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9434    0.8549   -1.8851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9889    2.9141    1.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8958    1.8756    1.9733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2428    0.2204    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7893   -1.2780   -1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3283   -3.1562    0.3710 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558   -2.6018   -1.6672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3058   -0.9814    0.7558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8653   -3.5139   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5205   -1.3399    1.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4526    0.6828    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -0.4974    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7956    0.6786    1.2687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1526    3.5184    0.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3792   -0.1779    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8011    0.7218   -2.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8398    1.4014   -3.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1712    3.8917    2.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7840    2.0448    2.5750 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2481   -1.5796    1.7114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3522   -0.5836   -1.7589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564   -2.8386   -2.6467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4464   -1.6375    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6822   -4.5106   -1.3544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6109   -2.2743    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2787    1.3745    0.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5758   -0.7566    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  2  0  0  0  0
  3 13  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 18  1  0  0  0  0
  5 25  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 19  2  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 22  2  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 23  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 24 26  2  0  0  0  0
 24 39  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69861395

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.57
10 -0.15
11 -0.03
12 -0.15
13 0.62
14 -0.15
15 -0.04
16 -0.15
17 -0.15
18 0.34
19 -0.15
2 -0.57
20 0.62
21 -0.15
22 -0.15
23 -0.14
24 -0.15
25 0.16
26 -0.15
27 0.15
28 0.15
29 0.15
3 -0.54
30 0.15
31 0.37
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.54
40 0.15
41 0.15
5 -0.62
6 0.03
7 0.03
8 -0.01
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 acceptor
6 3 8 10 11 13 15 rings
6 4 9 19 20 21 23 rings
6 5 18 22 24 25 26 rings
6 6 7 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
26

> <PUBCHEM_CONFORMER_ID>
042A001300000001

> <PUBCHEM_MMFF94_ENERGY>
86.533

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.673

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18196086870527794208
11370993 70 18269268126863117283
114674 6 18408608028460468491
11578080 2 18046625608058255468
1200032 147 15911116934374011651
12035758 1 18270666646310180770
12128747 34 18196369213626579285
12156800 1 14884060605775663723
12422481 6 18335688498926248994
12596602 18 17417816188402024227
12788726 201 16830931726190061214
12892183 10 18272092695405841233
13402501 40 18334017163890065130
13533116 47 18342465807759975897
13583140 156 18273491261227275565
14178342 30 18196090182279986159
14863182 85 18336839691731563934
15142526 21 17414982840788528273
15324884 4 17754133649734109820
15338160 23 17116898766347210656
15664445 248 17531544099799495444
17492 54 17170998900251207910
17974551 9 17626936491959914977
1813 80 17022911146804998029
1979834 28 18262247719787884907
20775530 9 17826799127283029787
21197605 99 18053103114615119363
21756936 100 17340396426300732712
22182313 1 17896024469925292189
23557571 272 17531800238795768453
23559900 14 18261404325602457045
25222932 49 17488176192426872127
4340502 62 18200876304866474891
437795 51 18201732777438445508
463206 1 17475505553531020823
5282274 181 18265330801346265418
58260988 521 18334286562251858130
6287921 2 18338244859287341943
6443956 14 18338527339127644177
6823239 73 17968678071747298287
8272917 22 18131913762524364504

> <PUBCHEM_SHAPE_MULTIPOLES>
508.39
8.89
3.9
2.11
14.41
3.54
-1.13
-1.33
4.84
-4.83
0.68
-0.64
-0.73
2.34

> <PUBCHEM_SHAPE_SELFOVERLAP>
1133.145

> <PUBCHEM_SHAPE_VOLUME>
267.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$