63257042
  -OEChem-04252402423D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.6749    0.2443    2.1121 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8456    2.8083   -0.2720 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    0.9441   -0.1547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9193   -0.9715    0.0178 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1986   -2.6774    0.1769 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738   -1.2205    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7959   -0.5442   -0.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -0.4421   -0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2814   -0.2698   -0.0526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3461   -1.2769    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3365    0.1645    0.9492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4918   -0.6213   -1.3300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4001    0.9378   -0.1278 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6296   -0.7318    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6834    1.4829   -0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5729    0.7961    0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7284    0.0104   -1.4635 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    0.6482   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2690    0.7190   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4354   -1.7552    0.9740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3508   -1.9815   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -1.9807    0.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0822   -1.1679   -2.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    1.6546   -0.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072   -1.3706    0.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9934    1.3479    1.6512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2701   -0.0491   -2.4030 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7973    1.0731   -0.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2317    1.2110   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243   -3.2597    0.2340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2898   -3.1138    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63257042

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.19
10 0.1
11 0.19
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.19
22 0.37
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.4
31 0.4
4 -0.55
5 -0.9
6 0.2
7 -0.14
8 0.12
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
6 7 11 12 16 17 19 rings
6 8 10 13 14 15 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03C539D200000001

> <PUBCHEM_MMFF94_ENERGY>
59.9543

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18260543467932128671
10912923 1 18059853956931583387
11089746 13 17988922288775965384
11471102 20 18409728469990716038
12107183 9 17623860019638491731
12236239 1 17989485212416198903
12616971 3 18273218577741982737
12670546 56 17988922258436842264
13167823 11 18201997741970299327
13675066 3 17676212381110786699
13760787 5 18413671301091281167
14386348 63 17313391105828655338
14528608 73 18272086140794857892
14848178 96 18267865171670313760
15375358 24 17822008717959632786
17834072 33 18271803557774652535
17844677 252 18335988597139383517
17870717 6 15123797301305308869
17959699 21 18410852144804215169
18186145 218 17748826314926038387
19489759 90 16272208570154052883
200 152 18060132137689243191
20300324 65 16988562411995205313
20511986 3 18059275609245982365
20612939 158 18410577297209630980
20645477 56 17821726143814198863
20645477 70 18335416829470826118
21033648 29 17676475155794921709
21033650 10 16485877773013214128
21065201 7 15936413325142614539
23402539 116 16845286121305829005
23402655 69 18341611559875712574
23532345 1 18335421283477947370
23559900 14 18409445882575713042
268830 7 18409729530489156521
2838139 119 18120366563642351237
29717793 49 17560804312170501132
300161 21 18059849558536743722
3268164 11 15985101878028027121
34797466 226 15267059302200849177
3545911 37 18334297586562416407
474 4 18410575106386062738
5104073 3 18261671575272898474
542803 24 18060420209566954415
543358 83 18413389822025448486
573450 72 17418089880497138835
633830 44 18409166584814962511
8272917 22 18341614776611545230
90127 26 17894912901891890253
9971528 1 18273213059104866966

> <PUBCHEM_SHAPE_MULTIPOLES>
360.63
12.41
1.8
1.08
2.16
0.14
-0.18
2.44
1.22
-2.79
0.06
1.66
0.05
-0.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
775.756

> <PUBCHEM_SHAPE_VOLUME>
198

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$