54639478
  -OEChem-04182407533D

 64 67  0     1  0  0  0  0  0999 V2000
   -6.3302   -0.9410    2.5583 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4305    2.2164    0.4841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9594   -0.1816   -0.5729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9708    3.4736    1.8125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390   -0.1451   -1.9411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1456    1.1461   -0.3007 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1389    3.5920   -0.1931 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8819   -0.2386    0.2837 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7237    1.5070   -0.7262 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1749    1.7865   -1.1554 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4985    3.6465    0.3576 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4586    3.2581   -1.1343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6774    4.1089   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4389    0.0279   -0.4905 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8182    4.1889   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    3.7134    0.6089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747    0.2084   -0.7661 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4225    3.1581    0.3088 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827    1.6675    0.2285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9347   -1.1816    0.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8117    0.9270    1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5018    1.0229   -1.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8788   -1.1024    0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9599   -0.4579    1.3136 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6499   -0.3620   -1.0804 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0332   -2.5389    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6400   -1.5121    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2661   -1.7825   -0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988   -3.0950   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9168   -3.3676    0.1136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6767   -2.4434    1.3282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3029   -2.7139   -1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0082   -3.0445    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4481   -4.4800   -0.2593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0660   -4.7524    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316   -5.3086   -0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391    1.8667   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    1.4226   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6337    4.0226    1.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102    3.6347   -1.6929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9034    5.1710   -0.4726 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8206    5.2857   -0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9414    3.8876   -1.2379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -0.5902   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7765   -0.2970    0.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1634    1.3981    0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0754    3.8136   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1184   -1.1288   -0.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5363    3.5138    1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1980    3.6437   -0.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985    0.1554    1.2031 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8762    1.4153    2.3571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3273    1.5875   -1.9179 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1377   -1.0201    2.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5842   -0.8487   -2.0507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7680   -1.5799   -1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1796   -2.4634   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9231   -2.9505    0.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2257   -2.7006    2.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5620   -3.1827   -1.9882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8154   -3.7697    0.0693 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334   -4.9131   -0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -5.3978    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -6.3869   -0.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 48  1  0  0  0  0
  4 16  2  0  0  0  0
  5 17  2  0  0  0  0
  6 10  1  0  0  0  0
  6 17  1  0  0  0  0
  6 46  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 47  1  0  0  0  0
  8 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 37  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 11 39  1  0  0  0  0
 12 13  2  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  2  0  0  0  0
 21 24  1  0  0  0  0
 21 52  1  0  0  0  0
 22 25  2  0  0  0  0
 22 53  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 54  1  0  0  0  0
 25 55  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 27 31  2  0  0  0  0
 28 32  1  0  0  0  0
 28 56  1  0  0  0  0
 29 34  1  0  0  0  0
 29 57  1  0  0  0  0
 30 35  2  0  0  0  0
 30 58  1  0  0  0  0
 31 33  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 36  2  0  0  0  0
 34 62  1  0  0  0  0
 35 36  1  0  0  0  0
 35 63  1  0  0  0  0
 36 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54639478

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
53
1 -0.19
10 0.44
11 0.42
12 -0.29
13 -0.29
14 0.28
15 0.06
16 0.57
17 0.69
18 0.44
19 -0.14
2 -0.56
20 0.12
21 -0.15
22 -0.15
24 -0.15
25 -0.15
27 0.19
28 -0.15
29 -0.15
3 -0.68
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 -0.15
35 -0.15
36 -0.15
4 -0.57
40 0.15
41 0.15
46 0.37
47 0.37
48 0.4
5 -0.57
51 0.37
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
60 0.15
61 0.15
62 0.15
63 0.15
64 0.15
7 -0.73
8 -0.55
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
1 8 donor
6 19 21 22 23 24 25 rings
6 2 9 10 11 12 13 rings
6 20 27 28 31 32 33 rings
6 26 29 30 34 35 36 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0341BB7600000001

> <PUBCHEM_MMFF94_ENERGY>
88.5683

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18337392759408946516
11409948 35 18411415142893658111
11409948 41 18126548237025223047
11478447 30 18191576467810442170
117089 54 18339081493225770706
12539747 72 13110975257981191829
12841400 136 18337664201052131046
13553639 21 18334853952247578043
13553644 42 18114448025704386227
13782708 43 18040711502794857471
13989917 61 18337672022256155122
15219648 89 17201944538923979963
15467298 65 17768519835628298895
15728490 83 18339644412813474385
17492 89 18338794512343638364
19301676 85 17618493290740949951
19301679 30 18341334478772611781
20156587 191 18188479200359158989
229767 8 18339364058966010038
23569914 152 17836606818690343589
3991529 202 18340499881106838483
4144715 1 17766000493843133806
44344687 77 18259992595759372187
4435113 14 17751091399400742115
4461854 278 18123737906736960528
4756088 132 18338221683602361695
50009960 94 17897421949041360530
56611832 218 17830453139372044203
57527585 21 14418981631169914140
57634706 306 10303823051492234977
5951187 136 7853580144983570128
6201320 221 18270666693507653703
6201320 77 18260557701849263037
9555976 147 17488759869607465849
9831232 110 18335698403548088213
9980921 52 17987213677924609063

> <PUBCHEM_SHAPE_MULTIPOLES>
695.17
22.09
7.84
1.38
30.99
1.45
0.4
33.06
3.28
-9.53
0.1
1.64
-0.11
2.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
1492.833

> <PUBCHEM_SHAPE_VOLUME>
381.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$