25514472
  -OEChem-04252401103D

 34 36  0     0  0  0  0  0  0999 V2000
    1.7084   -0.4357    1.6078 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6121   -0.5204   -1.5037 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4405   -4.5819    0.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -3.2490   -1.5033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6995    0.1416   -0.6946 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5156   -1.5247    0.5793 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5371   -0.6048    0.3728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5289    0.7436    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379    0.9207   -0.5481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622   -3.0034    0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8642   -1.2041    0.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    0.1531    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998    1.4604    0.9493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3386    1.8488   -1.4868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602    0.4364   -0.6326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0418    1.1597    1.3242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1738    2.3725    0.0032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    2.5658   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -3.5879   -0.3328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7653    1.7265   -0.7948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5469    2.4498    1.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4087    2.7333    0.1024 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4385   -3.0862    1.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0571   -3.6202    0.9769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   -1.9805    0.7489 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283    1.3147    1.8864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8228    2.0075   -2.4296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3836    0.9590    2.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0784    2.9377    0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8872    3.2796   -1.9236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4362    1.9469   -1.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2716    3.2329    1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8024    3.7375   -0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9357   -4.9736   -0.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  2  0  0  0  0
  9 14  2  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  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 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 18  1  0  0  0  0
 14 27  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 28  1  0  0  0  0
 17 18  2  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 20 22  1  0  0  0  0
 20 31  1  0  0  0  0
 21 22  2  0  0  0  0
 21 32  1  0  0  0  0
 22 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25514472

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
63
48
37
89
75
80
53
99
78
68
29
106
60
84
85
72
67
94
49
71
93
90
70
98
2
81
46
44
52
56
25
50
77
61
65
76
19
51
62
101
100
5
42
87
97
69
45
91
18
57
107
33
86
26
73
54
96
3
83
15
24
47
20
32
104
38
66
55
92
28
74
43
40
34
27
64
102
59
31
105
82
95
17
23
39
14
35
79
88
30
13
21
58
8
11
9
7
12
22
103
6
10
16
4
36
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.08
10 0.2
11 -0.18
12 0.03
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.19
20 -0.15
21 -0.15
22 -0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
32 0.15
33 0.15
34 0.5
4 -0.57
5 -0.57
6 -0.09
7 0.33
8 0.04
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 4 19 anion
5 1 5 7 8 9 rings
6 12 15 16 20 21 22 rings
6 8 9 13 14 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>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
018551E800000001

> <PUBCHEM_MMFF94_ENERGY>
55.4105

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17472199063676228321
11370993 144 13190880052967923004
11578080 2 11474579677850836327
11582403 64 16053171629206767226
11640471 11 18114173189760405592
11725454 13 16843857950143273488
121448 382 18201433748176164561
12173636 292 18338800133885856684
12539773 59 16742591979520184997
12788726 201 17830446546707228226
13134695 92 17615974309443686367
133893 2 18195248819418878155
13681431 1 17766289677779653798
14508225 48 17117756393652946854
14955137 171 17119476618655145739
15490181 8 18335985285598526035
17980427 23 17978194246006298963
1813 80 17404870250143293919
18981168 100 18117584863035734945
20510252 161 18267593587807451057
20671657 1 18051700945104528929
20715895 44 17609190400585382789
20775438 99 16618105311894870079
21304303 282 17981009180520269988
21524375 3 18261107521259628416
21731516 1 9943520800050974545
22149856 69 18342182125597733329
22749437 52 18334294292291410504
22907989 373 18050015685472791629
23419403 2 15804476216498098650
23557571 272 17552923236335293584
23566358 27 18267874882902125499
23598288 3 17900258903567542330
26353 1 16688498279540286094
350125 39 18264790833815833187
352729 6 18336542823708642027
4017518 198 18202273686063588302
474 4 18262513689621550249
532947 4 18268998596686867630
7364860 26 18125437506008581843
81228 2 17551238796974166386
84936 182 18271802359204749937
9981440 41 18410848880396533713

> <PUBCHEM_SHAPE_MULTIPOLES>
432.61
6.78
4.69
1.44
0.39
5.57
0.07
-7.75
0.9
0.98
0.73
0.14
-0.16
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
934.928

> <PUBCHEM_SHAPE_VOLUME>
239.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$