30097445
  -OEChem-04182402093D

 48 49  0     0  0  0  0  0  0999 V2000
    2.8619   -0.8994   -0.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -2.6448    0.2440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5866    0.2064   -2.5020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    2.4969   -1.0020 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    1.8432    0.9789 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0338   -3.7437   -0.0645 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7407   -2.0772    0.1856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0269    0.3992   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3332    1.4367   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0271   -1.9050    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5600    0.5366    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3145   -3.4399   -0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4362   -1.3548   -0.7840 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4552   -1.4928    1.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1284   -3.0805    0.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8456   -0.0479   -0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8648   -0.1858    1.6837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9035    0.6775    1.0387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5162    2.7524   -0.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126    1.1682   -1.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0865    1.9932    1.4645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3927    3.0306    0.8415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -4.5037   -0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2051    2.0702   -1.9544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    2.7166    0.1381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9268    4.0477    0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -2.2286    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7281   -1.5410    1.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6611   -1.7977   -1.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9292   -2.0457    2.1940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2608   -3.8770    0.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3743   -3.4669   -0.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3766    0.4486   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6382    0.2559    2.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.0934    1.5312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0009    3.5830   -0.6817 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    2.2114    2.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5390    4.0554    1.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2673   -4.7852   -1.4734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1930   -5.3829    0.2050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3768   -4.1289   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7238    2.1975    1.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4845    2.9015   -2.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1834    2.4443   -1.0034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5912    1.4882   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9756    4.5110    1.0773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5383    3.9046    1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4560    4.7106    0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 15  1  0  0  0  0
  3 20  2  0  0  0  0
  4 25  2  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 42  1  0  0  0  0
  6 12  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  2  0  0  0  0
  9 19  2  0  0  0  0
  9 20  1  0  0  0  0
 10 15  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
30097445

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.36
10 0.28
11 0.12
12 0.3
13 -0.15
14 -0.15
15 0.28
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.22
20 0.42
21 -0.15
22 -0.15
23 0.06
24 0.06
25 0.57
26 0.06
29 0.15
3 -0.57
30 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
42 0.37
5 -0.55
6 -0.51
7 0.09
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 acceptor
6 7 11 13 14 16 17 rings
6 8 9 18 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
10

> <PUBCHEM_CONFORMER_ID>
01CB402500000001

> <PUBCHEM_MMFF94_ENERGY>
87.6549

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.53

> <PUBCHEM_SHAPE_FINGERPRINT>
10708813 3 18118674650968530330
11370993 70 18411972581275118296
12104220 1 17546997994312888088
12156800 1 16096208811835220471
12422481 6 17537419739788522384
12553582 1 17400383615636417735
12633257 1 18263344924918171440
12655364 131 17765666397243006850
12788726 201 17831027088529675975
12925494 130 17978233756208053305
13402501 40 17610907781131684390
13965767 371 18188478074164993674
14081887 123 17981041126561097744
14178342 30 18263927803150242980
150020 26 17901412020613528809
15420108 30 18338782430611392498
192875 21 17537989660637615510
19930381 70 17834950876346851585
20567600 299 17907295447177790129
20715895 44 17900237982903604599
21860390 5 17768249016074201559
22749437 52 18266173027543318282
25265897 201 17629778781194181295
463206 1 17398667294960074675
56638632 10 17981586187997232936
6443956 14 17617384982661545828

> <PUBCHEM_SHAPE_MULTIPOLES>
501.63
7.69
5.9
1.61
2.83
1.35
0.55
-5.32
-1.84
-5.34
-0.37
0.47
-0.74
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1050.573

> <PUBCHEM_SHAPE_VOLUME>
283.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$