54713864
  -OEChem-05082423533D

 46 47  0     0  0  0  0  0  0999 V2000
    0.3024    2.5778    1.6358 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1798    2.0101   -2.0654 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6562    3.6917   -0.4506 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0368    0.4079    1.2043 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -4.0452    0.0366 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9414    0.0092    1.1487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9422   -0.8990    1.8726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2365   -0.7060    0.7499 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140   -0.1526    2.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2423    0.1263   -0.0515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4846   -0.6598   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8331   -0.4491    0.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4929    0.2409   -1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5423    0.0937   -0.7311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9626    1.7924    0.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.8324    0.5962 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4625    1.5345   -0.9870 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7278    2.3343   -0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3122   -0.7523   -1.5487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7156   -0.5414   -1.6416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6822   -2.6602   -0.2238 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -2.1209   -1.2955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1912    0.8647    1.7878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833    0.4125    0.2381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7109   -1.7479    1.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -1.3170    2.7650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285   -1.0752    1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9749   -1.5934    0.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9747   -0.7985    2.9018 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0170    0.6473    3.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5442    0.9899    0.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7462    0.5249   -0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551   -1.1067    0.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878   -1.4840   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8096    1.0497   -0.5205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0222    0.7071   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4063   -2.3010    1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8708   -0.3605   -2.3955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4361   -1.3376   -2.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2281   -0.9962   -0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4234    0.1215   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9834   -2.7528   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    2.9714   -2.1171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0757    4.0797    0.2268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3051   -4.6455   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2395   -4.4394    0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 17  1  0  0  0  0
  2 43  1  0  0  0  0
  3 18  1  0  0  0  0
  3 44  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5 21  1  0  0  0  0
  5 45  1  0  0  0  0
  5 46  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 16 21  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 19 22  2  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
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54713864

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
12 0.12
14 0.03
15 0.62
16 -0.15
17 0.05
18 0.09
19 -0.15
2 -0.53
21 0.1
22 -0.15
3 -0.53
37 0.15
38 0.15
4 -0.48
42 0.15
43 0.45
44 0.45
45 0.4
46 0.4
5 -0.9
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 20 hydrophobe
1 3 donor
1 5 cation
1 5 donor
3 10 11 13 hydrophobe
3 6 7 8 hydrophobe
6 12 14 16 19 21 22 rings
6 4 12 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>
30

> <PUBCHEM_CONFORMER_ID>
0342DE0800000001

> <PUBCHEM_MMFF94_ENERGY>
51.5915

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.785

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 16700074638089974366
10378564 45 18337663136606467197
10498660 4 16950285130998829073
10764073 3 17686291509982978944
11069576 57 18129385912315074495
11135609 149 18123160464872746847
11497681 19 17629768864664262934
11720765 8 18336537210170217244
12035758 1 10087362141655460404
12661589 4 16485832809655064863
13083527 12 18341327774475895018
14537116 161 18261944177807557213
15183329 4 17561084692811700865
15210252 30 16298110886677512653
16708801 149 13770416023989548847
16945 1 17547345302552995512
19377110 9 11746946412776576777
20369508 70 16773505647095104443
20388580 30 18342174427945245275
20626108 58 17418096481866810043
20775438 99 18195786670079859063
21304303 282 17049898899878892040
21599406 157 18121751046497767919
21756936 100 11387529263774614514
221357 26 18261952956208740517
23419403 2 17972283332300397272
238 59 18266754660272109402
25222932 49 15910768453965982439
2748010 2 16686593857430586880
3004659 81 17704069591059959631
34797466 226 17967810579523713815
427121 178 8790591632995222080
46194498 28 18260544524562584207
5104073 3 10015596043016896399
513532 50 17967805072594704055
5281201 14 18408317762270602349
59682541 52 18339910568665188103
6438754 60 18264774251036878091
7471813 234 18270128907202791530
960060 61 18272369793805154175
9862260 156 16516238522976949746

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
11.9
3.43
1.97
36.45
0.15
-0.32
-4.08
9.49
-5.76
0.39
0.02
0.26
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
878.073

> <PUBCHEM_SHAPE_VOLUME>
243.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$