54689728
  -OEChem-04232422223D

 39 41  0     0  0  0  0  0  0999 V2000
    1.1464    0.1181   -2.0845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4449    1.7322    0.3797 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795   -1.9056   -0.8492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980    2.8172   -0.0808 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2425    0.2474   -0.1239 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.1768    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3674    1.0713    0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -1.8654    0.3105 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7215    0.3789    0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6876   -1.0394    0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8920    0.9336    0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8699    0.4773   -0.9436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5368    0.4803   -0.4948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2460   -0.6606   -0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1308    1.7667   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -0.6565   -0.0696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2076    0.5490    0.3636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4987   -1.7770   -0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5346    0.6595    0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8320   -1.6831    0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3482   -0.4672    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4664    0.1776   -1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -1.7774   -0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9326   -1.1504    1.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1500    1.2340    1.5807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4222    2.0612    0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5315   -2.8532    0.7832 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -2.0281   -0.7516 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0097    0.3467   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4880    0.9629    0.9024 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6524   -1.5286    0.7660 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5422   -0.9988    2.0277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0045    2.0157   -0.0660 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186    0.7646    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1531   -2.7462   -0.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9336    1.6128    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489   -2.5718   -0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4678   -2.5638    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3828   -0.3991    1.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 37  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  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
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  2  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54689728

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
83
28
51
92
90
78
61
86
77
40
71
63
69
96
44
105
67
97
82
100
16
68
50
36
38
49
13
103
32
70
79
41
2
57
95
74
65
64
29
5
14
101
88
56
73
81
35
106
48
75
91
55
72
42
80
43
3
7
24
46
20
54
104
22
11
10
76
89
37
33
4
98
17
6
93
8
62
9
34
52
45
60
87
99
26
94
85
12
30
102
47
84
15
58
25
18
23
59
39
66
27
53
21
31
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
11 0.06
12 0.49
13 0.03
14 0.05
15 0.71
16 0.03
17 0.08
18 -0.15
19 -0.15
2 -0.23
20 -0.15
21 -0.15
3 -0.53
35 0.15
36 0.15
37 0.45
38 0.15
39 0.15
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 donor
1 4 acceptor
6 16 17 18 19 20 21 rings
6 2 13 14 15 16 17 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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
7

> <PUBCHEM_CONFORMER_ID>
03427FC000000001

> <PUBCHEM_MMFF94_ENERGY>
56.8659

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
11796584 16 17168140187298877971
11961588 58 11095876034715389623
12107183 9 17762619491070696346
12236239 1 18040156222951627468
12251169 10 18201438112079169676
12596602 18 17988924496252161930
12633257 1 17346314937929783354
12670546 177 7925915876217671586
12839892 36 18272931604996818935
12892183 10 18342451513776511640
13167823 11 18408884023306211874
13533116 47 18187086182860205104
13544653 18 18113901571743798676
13551218 46 18410856525396667554
13583140 156 18269821073906615380
13862211 1 18340205284646523519
13914758 101 18114453497365458527
14178342 30 18199486380535609561
14251764 18 18343024415280031779
14341114 176 18413672396708861888
14341114 328 18413109476698892416
14420673 8 17980200778035640174
14787075 74 18187366583836739568
14849402 71 18266171916065440296
15196674 1 18410573972472427106
17857418 61 18335417975973600770
1813 80 17458067045330471678
193927 3 17676498241053954050
19784866 240 17240486909470477303
200 152 16008744710460857636
20871999 31 8358250432749981913
21065198 48 18410013226148536456
21065199 12 18342451505276267456
21267235 1 18410015412703621450
21637258 2 17240756311220077770
21673915 165 18408039598350082938
22079108 93 14261349189102219919
2297311 6 18271818899777732988
23366157 5 17903083570530549973
23402539 116 18201995556105836511
23559900 14 18408877460332783768
23845131 108 17405440901200528601
24859131 72 18412829066715815551
2838139 119 11527951144873875682
3009799 131 18338502111222964349
335352 9 18410012139996564469
351380 3 17894628149791933482
42 15 18408325483883322158
4214541 1 18410571747832465536
4340502 62 14836411345656750527
4409770 3 18042675110382869277
5104073 3 18341321190296104056
56616090 284 12829489246454838950
57724786 102 15338541856574813210
5924683 9 17774149232093339255
59755656 520 14333405653780254404

> <PUBCHEM_SHAPE_MULTIPOLES>
408.69
12.75
2.11
1.01
6.61
0.28
-0.31
-4.57
4.87
-0.47
0.07
0.17
-0.03
-0.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.201

> <PUBCHEM_SHAPE_VOLUME>
222.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$