5522
  -OEChem-05092405343D

 46 47  0     0  0  0  0  0  0999 V2000
    2.1483    1.8093    0.4915 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9385    1.9893   -1.7938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0835   -1.1737   -0.7528 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4551   -0.6226    0.0576 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2158    1.4509   -0.0637 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2594   -1.9503   -0.0358 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0110   -0.3246   -0.5289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3000   -0.8051   -0.3234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3173    0.1111   -0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0856   -2.5728   -0.3992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1634    1.0724   -0.4922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5096   -3.1212   -0.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459    1.8798   -0.2640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9468   -2.0556   -0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3857   -2.4296    0.6794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7833   -0.1153    0.3099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832    1.6629   -0.6929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7805    3.3674   -0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -3.0416    0.7312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0728    0.0248    1.7945 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4590    2.3815    0.4257 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    2.4629    1.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6394   -2.7307    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5219   -3.1445   -1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8261   -0.8324   -1.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702   -3.0083   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -4.1966   -0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5495   -3.0515   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196   -2.5147    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4795   -1.3608    0.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8792    0.8532   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4997   -0.8000   -0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7414    3.8629   -0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3922    3.7390   -1.1789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1046    3.6612    0.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862   -2.5341    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293   -4.1038    0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2833   -2.9463   -0.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9894   -0.9403    2.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0862    0.4074    1.9495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3697    0.7164    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0991    1.7518   -0.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3961    3.3851   -0.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0359    2.8970    1.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3909    3.0733    2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832    1.4674    2.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5522

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.37
11 0.09
13 0.17
14 0.14
16 0.26
17 0.63
18 0.14
2 -0.57
21 0.28
25 0.4
28 0.15
3 -0.87
4 0.31
5 -0.57
6 -0.71
7 0.1
9 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 19 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
1 6 acceptor
3 4 5 9 cation
5 4 6 8 9 14 rings
6 5 7 8 9 11 13 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>
17

> <PUBCHEM_CONFORMER_ID>
0000159200000001

> <PUBCHEM_MMFF94_ENERGY>
46.8233

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.705

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18410864286755473303
1100329 8 17836368146571681025
11132069 177 18266742561708172965
11578080 2 17314497150565848190
11680986 33 18264197033091206213
12553582 1 18266753397821256687
12839892 36 18049151460780737954
13140716 1 18411142437454500507
14022349 108 18411983571985613386
14178342 30 18126008406320916859
14739800 52 17489588982673264793
14790565 3 17977111480388431764
15420108 30 17988077910663413799
15475509 35 17386306319606617315
1813 80 17385721374924776996
20028762 73 17263289930132997910
20510252 161 16971104065732242662
20600515 1 17690287002172808468
20642791 268 17702110166454401915
20739085 24 18121249557082901593
20905425 154 18341058449523477196
21421861 104 18336844008215907592
22182313 1 18187639168479145661
2297311 6 18052266094398483878
23366157 5 18114189661054697542
23419403 2 18043510768651215006
23557571 272 17910403792720672462
23559900 14 18334294249399104046
25147074 1 18130785698808761535
2748010 2 18336551504396625549
350125 39 18266467516181472821
352729 6 16968016636733905407
43471831 8 18265891539713146326
5104073 3 18341069458178999339
58807428 26 18268145538312755920
59755656 215 18408885152851092316
69474 34 18340484443918540827
7364860 26 18413110558603623438

> <PUBCHEM_SHAPE_MULTIPOLES>
421.09
8.46
4.4
1.19
2.37
0.19
-0.32
-3.22
-4.79
-5.54
-0.19
-0.28
0.53
0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
871.92

> <PUBCHEM_SHAPE_VOLUME>
243.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$