53488284
  -OEChem-04252416333D

 57 61  0     1  0  0  0  0  0999 V2000
   -2.6449    0.7781   -1.6213 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2042   -2.8612    0.9778 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8941   -0.4101   -1.9493 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7797    1.8687   -2.5572 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326    1.4785    0.3569 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1388   -2.5533    0.2575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9692   -0.9944    0.0929 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0269    1.0378   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0591    1.4024   -0.1412 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.4973   -0.8296    0.8133 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -0.4316    0.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.4156    0.8405 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9134    0.7349    2.2814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8234    2.5383    0.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6903    2.1946    2.6766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0044    3.1772    1.5507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485    0.4359    0.6400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2602    0.2835   -1.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4677   -1.0075   -0.6241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3282    1.1928   -1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7486   -1.3487   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6159    0.8219   -0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7939   -0.4586   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8575   -1.2034    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5467   -2.3215    0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0303   -1.1982    0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8633   -2.5373    0.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3134   -0.6244    0.1174 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3049   -1.3974   -0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5699    0.7070    0.4450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5530   -0.8393   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8179    1.2653    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8094    0.4921   -0.4350 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9945    0.1918   -1.3243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9178   -0.5830    0.6173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3736    0.0853    2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9794    0.5055    2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0113    3.2929   -0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7834    2.2030    0.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6512    2.3396    2.9965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3101    2.4224    3.5522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5359    4.0450    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0639    3.5608    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1176   -1.6027    1.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6643   -1.7306   -0.5422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1729    2.1989   -1.5927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4419    1.5202   -0.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7733   -2.4755    1.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1141   -3.0501   -0.1230 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5936   -3.3317    0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1363   -2.4326   -0.7725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149    1.3284    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2763   -1.4942   -1.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0125    2.3026    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9022    0.7878   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6680   -0.1326   -2.3182 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2628   -0.6520   -0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  5 17  2  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 44  1  0  0  0  0
 11 24  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 45  1  0  0  0  0
 20 22  2  0  0  0  0
 20 46  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 51  1  0  0  0  0
 30 32  2  0  0  0  0
 30 52  1  0  0  0  0
 31 33  2  0  0  0  0
 31 53  1  0  0  0  0
 32 33  1  0  0  0  0
 32 54  1  0  0  0  0
 34 55  1  0  0  0  0
 34 56  1  0  0  0  0
 34 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53488284

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
85
40
63
123
53
146
189
134
191
28
170
54
142
185
96
192
101
135
104
68
37
58
25
169
183
143
126
130
102
64
94
145
120
176
163
174
69
32
188
9
57
103
70
172
187
44
43
177
178
144
162
157
30
119
180
93
17
161
108
89
160
156
167
140
60
179
152
175
41
59
88
153
139
168
51
186
47
171
147
45
56
129
82
150
184
8
49
173
81
72
106
137
61
116
77
121
29
48
66
155
124
86
164
33
151
158
91
154
4
36
190
110
194
71
113
182
79
141
90
83
181
35
87
165
111
73
27
62
31
99
149
65
138
133
131
16
67
115
127
20
80
166
112
125
7
107
42
128
75
15
10
50
105
5
97
18
26
100
12
34
109
3
114
136
13
98
84
23
2
193
78
74
24
46
148
76
117
6
95
14
159
122
22
132
55
38
19
52
11
21
118
39
92

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.45
10 -0.49
11 -0.57
12 0.42
14 0.36
17 0.57
18 -0.01
19 -0.15
2 -0.08
20 -0.15
21 0.08
22 -0.15
23 0.08
24 0.44
25 0.56
26 0.17
27 -0.11
28 0.05
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 -0.15
33 0.08
34 0.28
4 -0.65
44 0.37
45 0.15
46 0.15
47 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.36
7 -0.36
8 -0.36
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 2 11 24 26 27 rings
5 6 7 21 23 25 rings
6 18 19 20 21 22 23 rings
6 28 29 30 31 32 33 rings
6 9 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
5

> <PUBCHEM_CONFORMER_ID>
03302A9C00000001

> <PUBCHEM_MMFF94_ENERGY>
82.551

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.074

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18412267267982779147
10299344 5 15123791795051668782
10577160 103 17096098015971661649
10577160 183 10737282497785964001
10595046 47 18339360756462791522
10674148 151 13758355570859055278
11135609 187 18041556945157511011
11146851 88 15791738507771722030
11374522 184 17894914052747894834
11456790 92 8213858245470492655
117089 54 17752212932255129979
11828042 226 18196659712546084136
12082328 90 18131352960787534996
12107183 9 9007055768943182834
12373685 5 15647048287988885618
12758862 56 10952047841240401726
12788726 201 17988355967209965515
1361 4 18187358801451698619
13673619 4 15769772446986331810
13690498 29 17489303049594684688
13726171 33 16879615000756113069
14118638 360 17846219904691467094
14347424 109 10087631607983193118
14444916 359 15482954951607751860
14675019 173 13398630567354593018
14840074 17 16917340425219551711
14856354 85 17704066322362916655
150020 25 18409444795421005302
15064986 266 18130515127919993659
15142383 8 9511462230397484842
15320295 40 12829201183099250887
15461852 350 18113902659014135582
15721738 202 17989485225754704048
16992752 21 18272939327421564641
16994733 274 17023456435731981685
18335252 98 18334295370386120211
18608769 82 18335134323480392251
20105231 36 17917712417908095758
21057603 130 18188220896583531763
21150785 3 18187083962467439270
21403212 168 8718834184130668089
21639891 77 12397172253241826869
21796203 349 17703521007861632659
21859007 373 9295021171156130491
23569917 315 18336546015766902050
24771293 8 16950281776017416228
249057 3 7781514819856653194
2838139 119 9367342644407097331
3552219 110 18131079246542928817
395649 100 17313388975789270851
4258327 124 17313962921417612710
4325135 7 18261110789777388830
4366758 6 13767921329892820376
437795 51 18271236226964957160
44317340 157 18131061676195294736
497634 4 18339358544206779645
5381727 24 17821442466400421978
54039377 194 18272090535037219879
57366028 249 18128823126430311896
57676310 167 11167402569449748891
6086070 43 14562822087504324444
6371009 1 13190340132370589551
6371380 46 12103560900820233510
6394761 36 12967131618205010551
6691757 9 13984670226019391624
70634741 139 18409166593604967513
9980921 7 17968667137889717524

> <PUBCHEM_SHAPE_MULTIPOLES>
657.24
26.52
2.8
1.76
36.16
0.06
-0.11
5.76
10.08
-2.33
-1.25
-1.34
-1.01
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
1412.168

> <PUBCHEM_SHAPE_VOLUME>
365.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$