69594373
  -OEChem-04252421093D

 29 29  0     1  0  0  0  0  0999 V2000
    2.3152   -0.1817    0.4930 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361   -0.0051   -1.2377 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4610   -0.9830   -0.3191 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0448   -0.7438    0.1199 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922    0.0401   -0.2942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8959   -0.2198   -0.6819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474   -2.4474   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -0.6171    0.8052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0626    0.9435   -1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1676   -0.3710    1.1727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3855    1.1897   -0.6587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9380    0.5324    0.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4697    0.2365   -0.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2167    1.0458    0.8864 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3954    1.5810    0.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5607   -0.7047   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1718   -0.9968    1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331    0.0520   -1.7018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8053   -2.7548    0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8776   -2.6153   -0.4899 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1888   -3.1017   -0.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2898   -1.3437    1.3915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6483    1.4657   -1.8850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5999   -0.8861    2.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9856    1.8932   -1.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9684    0.7234    0.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    1.1971    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    2.1752    1.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    1.4479   -0.4228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  3  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 12  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69594373

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
84
74
62
38
85
63
16
76
35
19
86
75
50
90
18
64
5
87
8
73
15
25
60
30
49
68
88
78
55
93
2
46
66
57
79
70
52
91
65
82
21
92
10
80
61
43
77
36
17
67
34
83
95
22
31
94
39
45
40
23
53
6
11
12
48
33
24
81
69
56
59
29
20
14
72
4
28
44
58
27
42
41
26
51
54
3
89
32
47
7
71
13
37
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.15
11 -0.15
12 -0.15
13 0.71
14 -0.14
15 -0.3
17 0.15
18 0.15
2 -0.57
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.42
4 -0.29
5 0.03
6 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
6 5 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0425ED0500000001

> <PUBCHEM_MMFF94_ENERGY>
32.7015

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 18341050809088250672
11128504 68 16200430286318600736
11543360 7 15123502648930921474
12363563 72 8718551652892617754
12403259 118 17821725069766536908
12555020 224 8718825371470141729
13214271 11 18260544545937226039
13237642 15 18186807984732389083
13631057 29 17843669196444668775
13690532 89 10809340040188909688
13955234 65 18341334371124181538
14123255 52 18342452655900371278
1420 369 12540690405780652384
14341114 328 16805326608503188340
14366163 111 16630807716374428656
15375358 24 18113900446720927459
17834072 33 16271921640484538789
17862501 102 14779264224080941593
18186145 218 18131355223976862902
18222031 100 11097849697174469898
18785283 64 18044388350903561685
19050596 39 16515686653843543925
19784866 170 18260829293483837276
19784866 34 18130782386892662234
20279233 1 18113904827687952043
20325693 3 14117801327952379601
20369508 70 10663816352312098534
20432913 95 12829202265525460896
204376 136 18342454867655742734
20645477 56 18410853287143761566
20645477 70 18198621034487703583
20871999 31 16199576004406694583
21065199 12 18041279868338197979
21728266 224 16081370808361645619
22646028 1 12973603335082305409
22854114 59 18408887347204651937
22926399 37 17989486316586771569
22943178 12 18041844982965991279
22959321 60 18259985976428401259
231179 274 18343300362227494444
23402539 116 17022899090715753259
23402655 69 17060338556836938140
23557571 272 17531815636306116735
23559900 14 17678183697864174031
23590187 198 14056716846547370425
2916195 48 18129935814737546744
351380 3 12107779705746360896
3545911 37 18335144167560869295
42 15 14201396075329333956
449060 50 18410857655157227927
474 4 18201999984101359872
5104073 3 18115029585280934481
542803 24 16917069953901443633
543368 44 16845567664548596105
573450 72 15647052664302226141
633830 44 17488755467081383159
90127 26 18271816657514458949
960060 61 13901913314907730892

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
11.91
1.6
1.07
3.43
0.6
0
-6.19
-2.01
1.38
0.03
-0.33
-0.1
1.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
604.736

> <PUBCHEM_SHAPE_VOLUME>
172.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$