16025835
  -OEChem-04192421163D

 49 52  0     0  0  0  0  0  0999 V2000
    2.8381    2.5476   -0.8159 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8307    0.5284    2.4873 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5755    3.0148   -1.5376 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4141   -3.5345   -0.3494 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2452   -0.5896    0.2752 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0040    3.7746   -0.9361 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    0.1408   -0.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2445    0.5699   -0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7102   -1.8965    0.0651 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6651    0.2125   -0.4983 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713    2.2658    0.8008 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8912   -1.2023    0.0641 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8212    0.8279   -0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6615   -1.1600   -0.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3404   -1.7783   -0.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1135   -1.7048    0.2926 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0341   -0.5335    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6410   -1.2690   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674   -2.8750    0.5616 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7679    3.1077    0.5237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1813   -2.9589   -0.3182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.8603   -1.1315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1955   -3.4663    0.5283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3343    3.1027    0.0378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8548    2.0160    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -2.6867   -0.6599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959    1.1430    1.4988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5374    2.6516   -0.3879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9007    2.4069   -0.5535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8591    0.8984    1.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5615    1.5303    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7592   -3.2233    0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4953    1.5345   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4096   -2.7136    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4487   -0.4248   -1.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8160   -3.2830    1.2354 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9155    2.5034    1.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0267    4.1408    0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6333   -1.4521   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4068   -4.3204    1.1659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0386    1.7630    1.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3620   -1.6635   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6692   -2.6746   -1.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1005    3.3424   -1.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3729    0.2140    2.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6224    1.3387    0.1771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303   -2.6017   -0.2034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9641   -4.2492   -0.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6192   -3.2538    1.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 20  1  0  0  0  0
  2 27  1  0  0  0  0
  3 29  1  0  0  0  0
  4 21  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 24  2  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  2  0  0  0  0
 14 15  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  2  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 26 32  1  0  0  0  0
 26 42  1  0  0  0  0
 26 43  1  0  0  0  0
 27 30  1  0  0  0  0
 28 29  2  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 30 31  2  0  0  0  0
 30 45  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16025835

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.37
10 -0.66
11 -0.55
12 0.27
13 0.64
14 0.57
15 0.09
16 -0.14
17 0.62
18 -0.15
19 -0.15
2 -0.19
20 0.29
21 0.08
22 -0.15
23 -0.15
24 0.57
25 0.12
26 0.28
27 0.19
28 -0.15
29 0.19
3 -0.19
30 -0.15
31 -0.15
33 0.37
34 0.15
35 0.15
36 0.15
39 0.15
4 -0.36
40 0.15
41 0.37
44 0.15
45 0.15
46 0.15
5 -0.57
6 -0.57
7 -0.17
8 -0.41
9 -0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 11 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 7 10 13 cation
3 9 10 14 cation
5 7 8 12 16 17 rings
6 15 18 19 21 22 23 rings
6 25 27 28 29 30 31 rings
6 7 9 10 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00F488EB00000001

> <PUBCHEM_MMFF94_ENERGY>
103.1067

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.809

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 17616812571127637445
1100329 8 18411702080119339656
11135609 187 18050561847423354817
11578080 2 17417233468640065952
12107698 1 18199747105955770070
12156800 1 18049122736186805179
12166972 35 18042402611254505695
12422481 6 18126027046869586787
13140716 1 18341896329166542864
13402501 40 18189621544388048065
13560911 43 18116142453655886699
1361 2 18049998897158287981
14117953 113 18195534692558417533
14866123 147 18409444748646434962
15297060 5 17775287106368821155
16728300 4 17318159524776585642
17492 54 18196351651457346365
18336668 15 18333453161590203724
21033648 29 18125987292462936424
21133410 90 17274818103860375441
21236236 1 18342457049594237046
22113638 7 18337114479639925844
23227448 37 18412547587228054647
23559900 14 18049435152177071778
24893992 56 18265329703191307731
3052486 1 18339346535420042266
338550 245 18265338485549322533
350125 39 18339926020944779095
3504750 166 18271228457639456014
392239 28 18340502131437644451
463206 1 18413389830726653045
469060 322 17821444660216054831
484989 97 18336819892850442087
7471813 234 17985257719420643638

> <PUBCHEM_SHAPE_MULTIPOLES>
605.33
11.96
5.42
1.17
10.59
0.48
0.31
-4.43
0.08
-5.59
-0.67
-1.01
0.44
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1310.778

> <PUBCHEM_SHAPE_VOLUME>
336

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$