17587082
  -OEChem-04242406563D

 50 52  0     0  0  0  0  0  0999 V2000
    0.5163    4.2080   -0.6060 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9318   -3.0202   -2.1624 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9113   -3.8364   -0.2484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9572    1.0094   -0.9849 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1029   -0.4293    0.3306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3044    0.6633    1.2166 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    2.1475    0.2412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5785   -0.7544    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3868   -1.5724    0.8623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    2.8942    0.2950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    3.1623    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2055   -1.9237   -0.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195    1.4330    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616   -1.9817    1.8226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -2.6843   -0.8527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1737   -3.0936    0.1076 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4080    2.5855   -0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6189    1.8084    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -2.7424    1.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840    4.3532   -0.4358 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7553    2.1927   -0.6687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6535    0.6720    0.8515 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261    1.4406   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8242   -0.0800    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9605    0.3044    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227   -2.5623   -3.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8088   -4.2138    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2276    0.0200   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8761   -0.9939    2.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4380   -0.9844    0.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3732    3.1872    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7715    3.4979   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9109    1.0985    2.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9580   -1.5817   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5914   -1.7114    2.8673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3226   -3.0230    2.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6995    5.2733   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7868    3.0490   -1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7827    0.3577    1.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    1.7912   -1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -0.9600    1.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9050   -2.9959   -2.8639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9508   -1.4684   -3.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6306   -2.9189   -4.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6121   -4.7969    0.3314 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3234   -4.8674    1.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -3.3423    1.2605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287   -0.0122   -1.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5652    1.0082   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0474   -0.6793   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  1  0  0  0  0
  3 27  1  0  0  0  0
  4 13  2  0  0  0  0
  5 25  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 33  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 20  2  0  0  0  0
 12 15  1  0  0  0  0
 12 34  1  0  0  0  0
 14 19  2  0  0  0  0
 14 35  1  0  0  0  0
 15 16  2  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  2  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 25  1  0  0  0  0
 24 41  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 28 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17587082

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
37
1 -0.08
10 0.24
11 0.05
12 -0.15
13 0.57
14 -0.15
15 0.08
16 0.08
17 0.33
18 0.05
19 -0.15
2 -0.36
20 -0.11
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.08
26 0.28
27 0.28
28 0.28
3 -0.36
33 0.37
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
5 -0.36
6 -0.73
7 -0.57
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
2

> <PUBCHEM_CONFORMER_ID>
010C5B8A00000002

> <PUBCHEM_MMFF94_ENERGY>
89.8588

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18334861558744727136
11014199 57 17690844879775523650
11513181 2 17984131570026065463
12156800 1 16524762023098749857
12553582 1 17977666742608069864
12788726 201 18408318866040443376
13122387 1 18336832983098480537
14114206 34 17969205875978107324
14251757 5 18191043372516443556
14279260 333 17967251980303644146
14647877 51 17833834868013676194
14659021 117 18125422353864965616
15274700 242 18040708178869946634
15420108 30 17987809501557336171
19311894 1 18120373414073035690
19319366 153 17388264704238822992
20764821 26 18338249214262400030
20775438 99 16687912214337018327
20905425 154 18122352268112835139
21315764 21 17172322746162232718
21344244 246 18265603309359755221
22113638 7 18338512044934024561
238918 7 18271807861648530598
3298306 158 18336829667357243837
338550 245 18262525776202898486
35225 105 18336815442483621421
3882209 13 17261562576602542266
437795 83 15899028581411532342
463206 1 16536807933533151310
6287921 2 17481976836225292875

> <PUBCHEM_SHAPE_MULTIPOLES>
546.64
7.82
6.56
1.63
10.37
0.8
-1.06
0.35
-0.05
-2.13
-0.97
-1.48
-1.75
-1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
1157.453

> <PUBCHEM_SHAPE_VOLUME>
309.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$