17516
  -OEChem-04242421223D

 32 32  0     0  0  0  0  0  0999 V2000
    1.6702    0.0488   -0.9838 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2825   -0.2039    1.2450 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8200   -0.5543   -0.4565 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8600   -1.3630    0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8343   -0.2946    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1628    1.0365    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -2.3842    1.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1778   -2.0961   -1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5463   -0.6267   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2034    2.0357    0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4133    0.3726   -0.5739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0846    1.7038   -0.3171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5545    3.4589    0.3777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5778   -0.2384    0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9580   -0.8952    0.3652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7997   -0.9019    0.5180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1650    1.3003    0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762   -2.9566    0.9895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2818   -3.0969    1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2582   -1.8811    2.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4800   -1.3856   -1.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9996   -2.8058   -0.9879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3151   -2.6570   -1.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752   -1.6593   -0.6152 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8371    2.4782   -0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3833    3.6907    1.4336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    4.1407   -0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6047    3.6589    0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9407   -0.5471   -1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2922   -1.8973    0.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045   -0.8714    1.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   -0.1776    0.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17516

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.23
10 -0.14
11 0.08
12 -0.15
13 0.14
14 0.78
15 0.3
17 0.15
2 -0.57
24 0.15
25 0.15
29 0.37
3 -0.73
4 0.14
5 -0.14
6 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
3 4 7 8 hydrophobe
6 5 6 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000446C00000001

> <PUBCHEM_MMFF94_ENERGY>
36.7662

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18337117782511519833
12363563 72 18338801246425246455
12500047 106 18123464986665066272
12532896 13 17908429056572099501
12553582 1 18196388110854694119
13140716 1 18339934800211574633
15653759 3 18131067113280857378
16945 1 18340216180625138613
17841504 4 18048887591338930771
19422 9 18187652371356065766
20361792 2 18269557315733096351
20510252 161 18055638313181235001
20524608 308 18197782106909442581
20645477 70 17761202616115843735
20671657 53 17458343091199624654
20711985 344 18410284783871564057
20871998 184 18272656722746811295
21524375 3 17693370045372336957
21650355 55 18411138043301555897
22112679 90 18269015213524672673
2306618 200 17917714556537460843
232386 152 18335711571421685551
23402539 116 18271799082835591597
23419403 2 17834070442432405629
23526113 38 17901370505649348059
23557571 272 18200888262198072580
23559900 14 18409440397923302112
257057 1 18269269243734033221
2748010 2 18269835479321891085
3071541 236 18263641762797727149
3086196 2 18411696578223665156
633830 44 11675690310337211987
6338986 31 18270111465330176687
7364860 26 17763746889863271081
81228 2 18339653247935936869

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
6.55
2.98
1.01
9.37
2.14
0.08
-4.65
0.46
-3.38
0.49
-0.24
-0.43
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.95

> <PUBCHEM_SHAPE_VOLUME>
169.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$