154879082
  -OEChem-06142410183D

 46 49  0     1  0  0  0  0  0999 V2000
    1.3909   -0.8308   -2.3166 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7313   -2.8334    0.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0739   -1.4232    0.6561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9880    0.8193   -1.8472 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1013    2.4288    0.2923 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    2.2992   -0.8934 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2391   -3.0406   -0.9104 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0957   -0.3562    0.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4059   -1.7880    0.4949 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6918   -0.0993    0.5798 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0470   -2.4816    0.4253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1062    0.6822    0.4268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0783   -0.1949   -1.5316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5909    1.3337   -0.7059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2588   -1.6965    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.4932    1.1202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6670    1.1309   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7272   -0.0276   -0.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    1.0355    1.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4298   -2.4873   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5349    2.3398   -0.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0598    0.8352    0.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271    2.0515    1.7741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0053    2.6981    0.6206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9367    0.3357   -0.7538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2936    0.0133   -0.2927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4037   -0.2507    0.0803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7224   -1.7644    1.5467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7182    0.3029    1.5992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0978    0.5741   -0.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369   -2.9213   -0.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9362   -3.2693    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1897    1.1469   -2.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6092    0.3144    1.6301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9426   -0.7931    1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224    0.2370   -0.8991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2488   -0.8640   -0.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    0.5430    2.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9012    2.8363   -1.5344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5163    1.7341    0.8325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0449    0.0921    1.2028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9066    2.3463    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    3.4848    0.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9888    1.0977   -1.5406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4919   -0.5546   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3884   -0.4848    0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 17  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  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 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 14 21  2  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  3  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154879082

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.57
10 0.3
11 0.3
12 -0.14
13 0.57
14 0.12
15 0.57
16 0.06
17 0.23
18 0.09
19 -0.15
2 -0.57
20 0.36
21 -0.15
22 0.09
23 -0.15
24 -0.15
25 0.2
26 -0.2
27 -0.18
3 -0.66
33 0.37
38 0.15
39 0.15
4 -0.55
42 0.15
43 0.15
46 0.18
5 -0.21
6 -0.21
7 -0.56
8 0.2
9 0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 27 hydrophobe
1 4 donor
1 7 acceptor
5 3 8 9 10 11 rings
5 4 8 12 13 14 rings
6 12 14 19 21 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
093B446A00000002

> <PUBCHEM_MMFF94_ENERGY>
66.4014

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.7

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18336846255111537910
11582403 64 17702930578670462730
11725454 13 17845363509518533368
12107698 1 18200595778766339109
12166972 35 18199187278454018650
12633257 1 14418137326545806217
12788726 201 16737232903949124074
13540713 4 18262818365890898546
13583140 156 18201722911772134498
13617811 41 18261669359766891357
13965767 371 17603856785230928196
14068700 675 18055350241614675778
14294032 229 18121789584384738859
14461889 52 18187649158736535147
15163728 17 18117577312816005852
15238133 3 14273726305533484015
173720 79 17530958112200491825
17980427 23 17533211101588178028
21033648 29 17604142632399950677
21304303 94 15267351742445429420
21859007 373 17096909301071113093
22149856 69 18189074053308406761
23559900 14 18411423895683455858
238 59 17275392018912801472
3472631 163 18262521523272840861
34797466 226 17704077296315600205
4340502 62 18335415785856518029
44317340 157 18271240522344053693
46194498 28 18200877262359566327
469060 322 17902254504286917947
495365 180 18272368668408009274
513532 50 18342465807211350142
57527295 17 17414189874520789996
70251023 43 16844749525118969868
8509985 295 14056720136555499093

> <PUBCHEM_SHAPE_MULTIPOLES>
519
15.71
3.17
1.48
34.12
0.97
-0.32
-7.08
-0.5
-4.09
0.24
-1.57
-0.12
1.48

> <PUBCHEM_SHAPE_SELFOVERLAP>
1116.378

> <PUBCHEM_SHAPE_VOLUME>
281.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
