53301686
  -OEChem-04252409163D

 47 50  0     1  0  0  0  0  0999 V2000
   -1.9611   -0.7388    2.0923 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283    0.9943   -1.7851 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1482   -0.1988   -0.7862 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1647   -1.0778   -0.0603 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7197    0.2917   -1.6818 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2210   -1.1497   -0.8823 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9431   -0.3102   -1.8724 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9757    0.1158    0.1091 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7816    1.5904    0.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517   -1.5560   -1.2002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    2.0465   -0.3834 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2558   -0.1977   -0.5550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9301    0.9117   -1.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3297   -2.2936   -0.1923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1077   -1.8636    1.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5168    2.4678    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7414    3.3653   -0.3609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6719   -1.6348    0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1216    3.8089    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0033    4.2536    0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8254   -3.2051    0.9768 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6641   -1.0943    2.3455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9147   -0.8829    1.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6704   -1.7786   -0.9511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1561   -0.2749    1.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9119   -1.1706   -0.7649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -0.4186    0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021   -0.4071    1.0530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4829   -2.1032   -1.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9660   -1.5019   -2.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8039   -2.3807    0.7666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4919   -3.3232   -0.5360 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0546   -2.0982    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3793    2.1335    1.6718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6071    3.7047   -0.9175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6846    4.5182    1.7454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2843    5.3005    0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6754   -3.8319    1.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9056   -3.0784    0.8425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4385   -3.7548    0.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7169   -0.8303    2.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5897   -1.6932    3.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1098   -0.1644    2.5083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4930   -2.3621   -1.8506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    0.3110    2.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6893   -1.2823   -1.5150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1213    0.0552    0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 13  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 33  1  0  0  0  0
 16 19  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53301686

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.19
10 0.3
11 0.09
12 0.01
13 0.54
14 0.14
15 0.26
16 -0.15
17 -0.15
18 -0.14
19 -0.15
2 -0.57
20 -0.15
23 0.19
24 -0.15
25 -0.15
26 -0.15
27 -0.15
3 -0.66
34 0.15
35 0.15
36 0.15
37 0.15
4 0.31
44 0.15
45 0.15
46 0.15
47 0.15
5 -0.34
6 -0.42
8 0.62
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
3 15 21 22 hydrophobe
3 4 5 12 cation
5 3 8 9 11 13 rings
5 4 5 6 7 12 rings
6 18 23 24 25 26 27 rings
6 9 11 16 17 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
032D51B600000001

> <PUBCHEM_MMFF94_ENERGY>
53.3217

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.608

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17751331002889308316
11640471 11 17555747847542341033
12156800 1 17757517830343808737
12166972 35 17988650735448047619
12293681 160 17903108795084255524
12553582 1 18410858758721515678
12633257 1 18201170883988833073
12714826 92 18187081728435631567
12788726 201 18264217924033536826
13009979 54 18045776794087888098
13134695 92 18336551598679891541
13140716 1 18198895925073918312
13533116 47 18123475144811490543
13583140 156 18118691147954219411
13692114 37 17333933054528380665
14022347 108 18270415935535475014
14955137 171 17909872913013411875
15420108 30 17556281093243402332
16752209 62 18335703776167176742
17349148 13 17846505867782629023
17980427 23 17274837865047134097
1813 80 18272934920658245614
18222031 100 18202001036278748135
192875 21 17846226583228137691
19319366 153 18187652470098603014
20832881 197 18334289843337658219
21033648 29 16343423899725688955
21421861 104 18334851740918733560
23558518 356 17261025524668582045
23559900 14 17417540223245933183
345986 75 18042953286075402714
35225 105 17697331615836935744
352729 6 17978227154029954916
392239 28 18120622912880337698
4409770 3 18193838133136729861
460360 51 18336252501268229941
463206 1 18334850632248381386
79837 15 17403455170051157384

> <PUBCHEM_SHAPE_MULTIPOLES>
517.6
8.23
4.23
1.76
4.09
4.77
-0.24
-7.26
-0.94
-2.31
-1.1
-0.83
-0.35
-0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
1130.38

> <PUBCHEM_SHAPE_VOLUME>
285.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$