54356672
  -OEChem-05142406523D

 61 62  0     0  0  0  0  0  0999 V2000
   -1.6856   -3.4969   -0.2399 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5300    1.0896   -1.3149 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1894    2.8006   -0.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6273   -0.9833    0.8675 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5964    1.6246   -0.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7276   -0.5795   -0.1155 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1355   -1.7152   -0.6096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0201    2.1483    0.6884 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5261    0.2630   -0.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4145   -1.9425    0.3345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4020   -0.3054   -0.9225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3288   -2.5599   -0.5440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8011   -0.0053    0.6945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799   -2.3091   -0.5043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4765    1.1129   -0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6954   -1.4571   -0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837    2.2237    2.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6861    3.2634    0.0266 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4412   -1.7521   -0.0912 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532   -0.9769   -0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7942   -1.2715    0.3924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0515   -0.5130    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2618   -1.1084    0.6296 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319    0.8005   -0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.5187   -0.3082 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4523   -0.3903    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325    0.9231    0.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    3.8332    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5593   -2.3284    1.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9476    2.0931   -1.3639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1686    0.3475    0.9830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7469    1.2777   -0.4041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3072   -2.5761    0.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0855   -1.9383    1.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119    0.3106   -0.7795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -0.2580   -1.9837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916   -2.6810   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -3.5582   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5904   -0.7444    0.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4111    0.3210    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7541   -0.6313   -1.4315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7831    2.8755    2.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1211    1.2331    2.5875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0135    2.6293    2.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1986    4.1944    0.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6403    3.1793   -1.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7356    3.2796    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -2.5893    0.6011 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5905   -0.1416   -0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8283   -2.1316    1.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2202   -2.1325    0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1079    1.3052   -0.4633 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0398    4.7955   -0.3152 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8581    3.8165    0.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768    3.7247    0.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5830   -2.6396    1.5704 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1905   -3.0090    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9860   -2.4032    2.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0376    2.0584   -1.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6324    3.1331   -1.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5223    1.4699   -2.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 25  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 16 19  2  3  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  1  0  0  0  0
 19 48  1  0  0  0  0
 20 21  2  3  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 51  1  0  0  0  0
 24 25  2  0  0  0  0
 24 52  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 29 58  1  0  0  0  0
 30 59  1  0  0  0  0
 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54356672

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
32
77
52
139
141
132
94
84
11
133
98
40
2
124
96
80
144
138
116
92
107
21
146
118
72
66
113
85
4
36
35
100
108
115
81
128
93
64
69
20
82
42
7
79
148
130
134
25
74
14
29
58
103
18
95
6
102
142
46
101
91
87
88
97
8
140
121
110
119
57
112
90
120
135
1
30
111
122
23
43
41
27
75
104
34
28
109
71
49
68
15
31
86
22
83
70
114
125
78
126
67
63
73
55
13
9
127
60
62
16
61
17
5
89
33
137
53
50
106
123
45
3
59
26
38
65
129
143
47
76
51
48
147
37
10
24
19
131
117
39
54
56
99
136
145
105
44
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.57
10 0.27
11 0.3
12 0.3
13 0.33
14 0.62
15 0.57
16 -0.14
17 0.3
18 0.3
19 -0.15
2 -0.57
20 -0.15
21 -0.18
22 0.03
23 -0.15
24 -0.15
25 0.08
26 0.08
27 0.08
28 0.28
29 0.28
3 -0.36
30 0.28
4 -0.36
41 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
6 -0.81
7 -0.66
8 -0.66
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 22 23 24 25 26 27 rings
6 6 7 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
033D6AC000000020

> <PUBCHEM_MMFF94_ENERGY>
108.0284

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.608

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18259705605912725199
10625338 131 18412541007390957193
10883706 163 18336547119462317701
11181472 205 18341338816820767534
11386260 185 14764333964446384946
12013929 29 18340771554219813908
125118 31 18410856563950581134
12539765 74 18341619209144798382
13167372 99 18411135862022730254
13248334 5 17981328889919732119
13782708 43 11746933218162523599
14394314 77 18408888468798628949
14933364 13 18334574694037707870
15183329 4 18130511920165083466
15461852 350 17774998034064482119
1577012 14 18410570730094132014
16989713 51 17201911751735317375
1754908 1 15430039859352089969
19302320 297 18408893940349294557
2026 5 9799700294145492037
20691028 202 18340763836210444857
21585482 111 18408887304930959581
22149856 69 13335001760766496470
2747138 104 15430035452604777350
3711267 37 18270691960141197432
393628 194 18343586210320494561
4073 2 17677612146146410986
4169191 19 18411417281565805957
4366758 26 18340776966269328313
44555599 121 18412545426722354713
5104073 3 17896871252792976538
54039377 194 8574416648570699595
5911458 16 18341898472128312097
6328613 192 18412544344870371145

> <PUBCHEM_SHAPE_MULTIPOLES>
573.1
32.13
3.97
1.12
16.52
1.78
-0.25
23.76
-5.64
0.89
-0.01
0.6
0.3
-4.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1174.384

> <PUBCHEM_SHAPE_VOLUME>
332.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$