18175343
  -OEChem-04242411523D

 40 40  0     0  0  0  0  0  0999 V2000
   -1.3159   -2.0010    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6112   -0.5742   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2551   -0.6747   -1.7690 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5384   -0.1801    1.1545 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2316    3.1149   -0.3549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7014    1.4709   -0.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0743   -1.9529    0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3763   -2.6211   -0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1406   -2.6797   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.9196    0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -0.3878   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7674   -1.0168   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0370    0.9729    0.1410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1184   -1.1856    0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039    1.5356    0.6581 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470    0.1953    0.4060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2853   -0.6229    0.5668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3280    0.7376    0.8709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360    1.5720   -0.1517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8792    1.8324   -0.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4015    1.9297   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4834    2.4551    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0563   -0.9073   -0.0807 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0044   -1.9209    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -2.5970   -1.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -3.6722    0.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0948   -2.7723   -1.4012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1891   -3.6970    0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5020   -2.4316    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406   -1.9398    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1012   -2.2467   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2657    2.5890    0.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1607   -1.2441    0.7325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2358    1.1747    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4159    1.3020   -1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419    1.7919   -0.5530 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    2.9735   -1.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4579    3.4741   -0.1773 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3071    2.2015    0.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4468    3.6865   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4 16  2  0  0  0  0
  5 20  1  0  0  0  0
  5 40  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18175343

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.43
10 0.28
11 0.09
12 0.63
13 0.09
14 -0.15
15 -0.15
16 0.71
17 -0.15
18 -0.15
19 -0.12
2 -0.43
20 0.63
21 0.14
22 -0.3
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.57
40 0.5
5 -0.65
6 -0.57
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 20 anion
6 11 13 14 15 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0115556F00000009

> <PUBCHEM_MMFF94_ENERGY>
53.2876

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18336277777656649932
11578080 2 17169536425400642237
12633257 1 16298950982491462798
12788726 201 17203340978657708656
12925494 130 18051128099489254161
12978246 48 18409726249260879272
13583140 156 17096346376882603346
14251764 75 18192720157798281156
14341114 328 18412828014206267478
14617045 38 18340493360624062216
14787075 74 18411417319708906099
14790565 3 18341899580119000633
14840074 17 17386579097253357068
14849402 71 18260548893072429346
15163728 17 16270818714874662523
15196674 1 18411700954595048691
17810953 82 18411141316477994556
21120745 212 17629468968340256295
21623110 236 18341337699891946073
21652331 79 18411418384465007035
21734292 116 18412260653543271536
21864079 5 18267574720053412998
23227448 37 18341612637364221895
23559900 14 17907580221001036079
245318 6 17751939144472566532
338550 245 18335143089872569076
3680242 22 18408885110117495986
38570 142 17315096548302833284
392239 28 18187375337080511059
474 4 18407758132010779506
474144 1 17605574325515376660
5104073 3 18263372399829154691
7064713 232 18412259528409539464
7288768 16 18041278889296943666
7808743 9 18341326816460849938
960060 61 11671780494576281458

> <PUBCHEM_SHAPE_MULTIPOLES>
417.53
13.25
3.35
0.94
6.53
0.05
-0.16
5.59
3.62
1.88
-0.26
0.05
0.02
-0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
859.135

> <PUBCHEM_SHAPE_VOLUME>
238.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$