54639477
  -OEChem-04182418543D

 64 67  0     1  0  0  0  0  0999 V2000
   -6.3776   -0.9523   -2.5688 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4722    2.1625   -0.4603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -0.2335    0.5901 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9137    3.4337   -1.8066 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2091   -0.1746    1.9448 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1958    1.1099    0.3114 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1151    3.5993    0.1759 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9390   -0.2612   -0.2846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7731    1.4577    0.7509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2261    1.7424    1.1720 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5370    3.5931   -0.3383 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5037    3.2149    1.1481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7170    4.0615    0.4706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4925   -0.0232    0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7794    4.1339    0.2120 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9725    3.6854   -0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1350    0.1792    0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998    3.1931   -0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5987    1.7077   -0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9992   -1.1962   -0.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8882    1.1160    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4935    0.9193   -1.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -1.0525   -0.0888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0724   -0.2641    1.0572 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6777   -0.4607   -1.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1590   -2.4838   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7003   -1.5202   -1.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3442   -1.7934    0.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4325   -3.0280   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0708   -3.3197    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7464   -2.4414   -1.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3903   -2.7147    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0915   -3.0388   -0.1345 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6178   -4.4080   -0.0853 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2561   -4.6996    0.3320 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5295   -5.2438    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0913    1.8172    1.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    1.3791    2.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6697    3.9668   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3556    3.5959    1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9392    5.1244    0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147    3.8113    1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7738    5.2308    0.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8406   -0.3534   -0.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9564   -0.6357    1.3014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2057    1.3623   -0.6726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0630    3.8238    1.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -1.1816    0.4409 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1728    3.7104    0.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    3.5380   -1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7467    0.1316   -1.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9722    1.7202    1.8731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2665    1.3668   -2.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2972   -0.7094    2.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5916   -1.0607   -2.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8503   -1.5951    1.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2917   -2.3908   -0.3648 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0713   -2.9120    0.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2921   -2.6935   -2.2513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6600   -3.1806    1.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9060   -3.7561   -0.0949 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093   -4.8318   -0.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4088   -5.3506    0.5270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6736   -6.3183    0.2301 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>
54639477

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <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>
0341BB7500000001

> <PUBCHEM_MMFF94_ENERGY>
88.2474

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.953

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 18412827962698678541
10693767 8 18339919424286339211
11409948 35 18410291459269223775
11409948 41 18269541905934089031
11478447 30 18190736445390574466
11607047 403 18127960005370085216
117089 54 18410860919459447778
11761917 116 18339370644063582878
12202916 173 18040990800482106368
12645989 146 18122630444744878230
12841400 136 18334860484987657010
13553644 42 18187070772977022283
1361 2 18338519758811008264
13782708 43 17917709067611662307
13989917 61 18336830900213896226
14340393 91 18336259034308840241
15274700 147 11354293767234918303
16067689 391 18339343207696270037
17492 89 18338518534930386800
17852330 134 18337372891791627623
19301676 85 17759519967976552989
19315092 285 18131635560913925784
20156587 161 17701798068466834599
20775438 99 18263361542173098106
208703 8 18337949000496760022
23569914 152 18122314936816723141
24893989 43 17915750962532067974
260245 28 18199180878974379519
2835820 82 18410577314448029059
3534868 343 18191319371057872869
397830 11 10735886114541392357
44344687 77 18187657929107278739
4756088 132 17831291701766645434
50009960 94 18263071146612480458
56633871 153 18049736117884307152
6058803 2 18196116407071889968
6201320 221 18270387387368069191
6201460 15 18267872683414906162
6441014 3 18050284765807622546
9555976 147 17631745846114230513
9980921 52 18201143417467669455

> <PUBCHEM_SHAPE_MULTIPOLES>
695.17
22.73
7.7
1.39
30.87
1.31
-0.41
34.25
-3.5
-9.47
-0.02
1.71
-0.09
-2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1492.663

> <PUBCHEM_SHAPE_VOLUME>
381.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$