53348004
  -OEChem-04242421333D

 77 80  0     1  0  0  0  0  0999 V2000
    5.1703   -1.2151    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    1.7106   -0.7249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6983   -1.7855   -1.5691 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034   -0.3017   -0.7573 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7595    0.8841    0.1221 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1314   -2.1076    0.7615 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7981    1.0375    1.4729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990    0.3367    0.7700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2795    2.0559    2.1991 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    2.0389    1.9708 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4837    1.2886   -1.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479    0.5657   -2.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4230    2.8082   -1.2308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5412    0.2460    1.1508 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6641    1.0194   -3.5665 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1372    3.2594   -2.5022 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3895   -3.4679    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6041    2.5349   -3.7351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6846    1.1347    1.6847 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8945   -3.7385   -1.0567 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960   -4.4681    1.1907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4020   -4.0134   -0.8951 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2172   -4.5219    0.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.0831    0.5991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3748    1.1511    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1976    2.4883    2.2131 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4835    0.4092    2.7717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6723    0.6995    1.4492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052    1.0011    1.1141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1120    0.6641    0.6325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2773   -0.4084   -0.2441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2189    1.4089    1.0397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5493   -0.7361   -0.7133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4909    1.0813    0.5701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561    0.0088   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5167   -2.4952   -1.9359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9809    0.5095   -0.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5404    1.0143   -0.9778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.5165   -2.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8766    0.7213   -2.4521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4022    3.1979   -1.2664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9138    3.3133   -0.3965 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9113    0.0076    2.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    0.5324   -4.4392 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7123    0.6979   -3.5282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129    3.0672   -2.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0184    4.3414   -2.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4657   -3.6552    0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837    2.8312   -4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663    2.8404   -3.9167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3986    1.3522    0.8815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3839   -4.6370   -1.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0863   -2.9180   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5349   -4.2002    2.2503 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0637   -5.4580    1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -3.0893   -1.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0448   -4.7361   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110   -5.5384    0.5541 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5109   -3.8775    1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -1.8920    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4787    2.9853    1.5633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0440    3.1665    2.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7002    2.3607    3.1818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2631    1.0643    3.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9845   -0.4860    2.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8366    0.1095    3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7090   -0.3871    1.5584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0965    1.1981    2.3259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946   -0.9647   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207    2.2500    1.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3040    1.7033    0.9284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8217   -3.2948   -2.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0507   -2.9798   -1.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8169   -1.8582   -2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8968    0.1215   -0.7510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8757    1.5483   -0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1091    0.4280    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 25  2  0  0  0  0
  3 33  1  0  0  0  0
  3 36  1  0  0  0  0
  4 35  1  0  0  0  0
  4 37  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 25  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  6 60  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 19  1  0  0  0  0
 14 24  1  0  0  0  0
 14 43  1  0  0  0  0
 15 18  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 18  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 48  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 26  1  0  0  0  0
 19 27  1  0  0  0  0
 19 51  1  0  0  0  0
 20 22  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 25 28  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 26 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 31 69  1  0  0  0  0
 32 34  2  0  0  0  0
 32 70  1  0  0  0  0
 33 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 71  1  0  0  0  0
 36 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 37 76  1  0  0  0  0
 37 77  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53348004

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
35
93
114
127
85
59
98
16
29
131
65
20
45
7
14
125
95
68
41
79
51
58
43
15
117
21
31
134
75
53
111
25
135
89
47
17
106
109
86
42
33
18
119
3
52
110
77
132
67
87
32
61
103
48
122
56
28
24
120
88
76
113
19
55
84
12
4
104
126
121
38
94
8
63
23
102
123
40
116
46
57
112
96
11
36
13
49
54
37
129
97
50
73
118
60
72
6
108
69
22
100
30
107
64
78
124
115
44
82
133
10
90
92
66
27
62
70
101
80
71
99
2
9
26
105
81
130
39
91
128
1
34
74
83

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.57
10 -0.23
11 0.3
14 0.36
17 0.3
2 -0.57
24 0.57
25 0.57
28 0.32
29 0.46
3 -0.36
30 0.05
31 -0.15
32 -0.15
33 0.08
34 -0.15
35 0.08
36 0.28
37 0.28
4 -0.36
5 -0.66
6 -0.73
60 0.37
69 0.15
7 0.58
70 0.15
71 0.15
8 -0.71
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
3 19 26 27 hydrophobe
3 8 10 29 cation
5 17 20 21 22 23 rings
5 7 8 9 10 29 rings
6 11 12 13 15 16 18 rings
6 30 31 32 33 34 35 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <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>
2

> <PUBCHEM_CONFORMER_ID>
032E06A400000005

> <PUBCHEM_MMFF94_ENERGY>
100.6471

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.826

> <PUBCHEM_SHAPE_FINGERPRINT>
11135609 149 17607785236934513234
11796584 16 17561083592677418633
12539747 167 17393615005530165874
12728209 76 17749102284656625581
12758862 65 16343410795538077306
12788726 201 17616822467080518314
13533116 47 18270963440538333371
1361 2 18410290294098730106
14092694 8 17822557409106922055
15001296 14 18272642438076624083
15183329 4 16950561056835940033
15250474 111 18343864407745995695
15264996 154 18200323121717288407
15448158 6 17695907731521900938
15799311 1 18202571670461379523
16114785 44 16050368029902728944
18365409 1 18269271425957786366
19315092 285 17986101916786146338
21223535 225 16879047682483458565
21304303 282 17322969201792029636
25222932 49 17560220535593542053
3044373 193 17240486914192601993
4073 2 18200020893557595699
4093350 32 17821732745316057269
44317340 157 16732988665076150953
46194498 28 17821731606775001895
463206 1 18272081721553669803
474144 1 18341620265600894255
513532 50 17846786178738546782
5223283 242 17317034746378212405
54076057 255 9583232898749448346

> <PUBCHEM_SHAPE_MULTIPOLES>
708.08
18.18
4.95
3
44.63
7.03
-1.73
-3.41
-1.93
-7.6
-1.33
-4.76
-2.51
-3.95

> <PUBCHEM_SHAPE_SELFOVERLAP>
1481.204

> <PUBCHEM_SHAPE_VOLUME>
400.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$