53364509
  -OEChem-04262421443D

 52 55  0     1  0  0  0  0  0999 V2000
   -8.5592   -0.1221    0.4536 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9518    1.3449    0.2544 F   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6740    0.2315   -1.5130 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2722    0.4396   -2.1269 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4678   -0.8836    0.0787 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    1.3320   -0.2310 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0189    0.8193   -0.3119 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8943    1.0101    1.0228 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3723    0.8014    1.3592 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6720    0.7988   -0.5549 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6992    1.9186   -0.7594 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7021    2.9224    0.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2997    3.4748    0.6008 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2765    2.3627    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1156   -0.2131    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2476    0.8640   -0.9777 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4391   -1.5409    0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2218   -1.8006    0.9453 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0285   -2.5142   -0.4911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1871    0.3998   -0.8289 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5939   -3.0334    0.7681 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4005   -3.7470   -0.6685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0469    0.4218    0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1832   -4.0066   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    0.0868    0.1965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1689    0.3023   -0.9692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0543   -0.4547    1.3223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5246   -0.0234   -1.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4099   -0.7804    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1451   -0.5647    0.1169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4035    0.1538   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084    0.2716   -1.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4546    2.4542   -1.6864 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7040    1.5025   -0.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3934    3.7419    0.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595    2.4444    1.3072 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0092    4.0603   -0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2938    4.1598    1.4560 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4412    1.8742    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2976    2.8486    0.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9392    0.1507    1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2003   -0.3732    0.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7613   -1.0597    1.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9753   -2.3236   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3057    0.1408   -1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6477   -3.2364    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8590   -4.5047   -1.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945   -4.9667   -0.1762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7185    0.7316   -1.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.6346    2.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845    0.1454   -1.9247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8880   -1.2023    2.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 31  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  2  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53364509

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.34
10 0.3
14 0.3
15 0.14
16 0.64
17 -0.14
18 -0.15
19 -0.15
2 -0.34
20 -0.3
21 -0.15
22 -0.15
23 0.17
24 -0.15
25 0.05
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.34
30 0.08
31 1.3
4 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
6 -0.66
7 0.56
8 -0.42
9 -0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
5 7 8 9 20 23 rings
6 17 18 19 21 22 24 rings
6 25 26 27 28 29 30 rings
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
032E471D00000001

> <PUBCHEM_MMFF94_ENERGY>
85.3795

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.449

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18261395611747271092
10411042 1 18050848819984500066
10835480 77 18334856155992210729
10951579 204 17241605010138789421
10952577 141 17317905890796935276
11181472 205 18201729397420963945
11443803 9 17059493075936143248
11719270 70 18410569618108701882
12107183 9 17839192813518274176
12128747 34 18189049802910534749
12788726 201 17346329184309833593
13533116 47 18413107242767356667
1361 2 18411137991841875290
13835254 42 18334010549725423293
14400156 413 18338785780438645365
14675020 138 17168413926933753586
15001296 14 18411976975016671223
15119646 104 18201159863071460003
15183329 4 17022907813831215855
15276724 80 18412545380269706641
15927050 60 18270114767949732390
19319366 153 18201152261210980476
19427546 62 18193276528035813280
20157964 124 18410292531918823196
20511986 3 17703218632820003556
20645477 70 18333730204804054386
20771845 140 17775279432085410342
21130935 74 18409733967733926203
21133410 230 14238604262368948986
21197605 99 18191594262070712498
21285901 2 17530962467297395236
21344244 78 18059000693496677920
23522609 53 17774461433498214025
23523787 8 17903397915461560582
23559900 14 17967541172255059399
25269216 80 15647923529199168035
255183 451 17986400980118469214
3004659 81 18187647972687380843
34797466 226 17385726919442810589
3633792 109 18336262350165608305
4073 2 18264491857079252931
4093350 32 18335135397300883339
4098825 35 18336544924633315161
4144715 1 18187088356335651249
4149490 64 18335421300616275355
4340502 62 18337386154191941064
4403749 210 17905327687048370616
46194498 28 17676490536098903358
4874694 18 18336538421767986115
5309563 4 18123754154408615862
57359948 33 17530966865101157686
6025842 7 18411419527522120862
70251023 43 18266179431750915906
8988823 20 18413388735250932204

> <PUBCHEM_SHAPE_MULTIPOLES>
584.48
19.75
3.73
1.26
42.82
2.39
-0.16
-1.93
-1.54
-10.53
0.35
0.28
-0.08
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1266.771

> <PUBCHEM_SHAPE_VOLUME>
319.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$