53347924
  -OEChem-05122421243D

 58 61  0     1  0  0  0  0  0999 V2000
    2.6639    0.7384    0.3514 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6220    1.3090    2.4954 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8238    0.8591    1.7807 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701    1.3750   -0.3426 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -2.1645   -0.3448 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789    0.0363    1.1954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4955   -0.0844   -1.4283 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6757   -0.9233   -0.0612 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0803   -0.5096    1.3192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4246   -0.3001    0.6383 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8183   -1.8249    0.7558 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1661   -3.2907    0.4974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2281   -3.6442   -0.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6847   -1.2304   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1264   -2.6709   -1.7407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3763   -1.5346    0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    1.2445   -0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4034    0.8372    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1171    2.0649   -1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3825    0.0427    1.3624 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5836    1.2503   -0.5227 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2973    2.4780   -2.1584 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5305    2.0707   -1.6497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    0.4913    0.9982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2562    1.4212    1.9877 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7832   -0.3284    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7811    0.3447    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6276    1.4465    0.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1829   -0.9010   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8760    1.3026   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4313   -1.0450   -0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2778    0.0568   -0.8367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3106    1.0830   -1.5225 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0397   -1.6487    1.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4499   -3.9522    0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1499   -3.4995    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6243   -4.6607   -1.0981 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2319   -3.6585   -1.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.0637   -1.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3840   -0.5899   -2.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1100   -2.9051   -2.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1619   -2.7941   -1.3991 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5610   -0.0860    1.9849 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1724    2.3967   -1.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5772    0.9755   -0.1864 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2562    3.1162   -3.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4488    2.3929   -2.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9219    2.1384    2.4478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3138   -0.9278    0.8946 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3595    0.5455    1.9648 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6540   -0.9649    2.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3421    2.4361    0.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5430   -1.7756   -0.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4821    2.1997   -0.4216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7395   -2.0180   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5829    1.4647   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8435    1.8503   -2.1492 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2413    0.7882   -2.0184 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  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  5 16  2  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 43  1  0  0  0  0
 10 20  2  0  0  0  0
 10 24  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  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 15  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  2  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  2  0  0  0  0
 24 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 52  1  0  0  0  0
 29 31  2  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 33 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53347924

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
87
94
161
40
129
163
153
183
30
155
182
162
175
107
173
131
93
166
41
67
92
49
188
136
192
127
12
199
147
46
203
69
26
95
179
47
133
139
167
100
202
71
149
164
123
35
200
132
159
114
68
81
191
144
70
172
54
204
198
187
156
176
143
177
48
151
135
196
72
124
168
8
197
90
76
119
165
130
125
65
110
17
170
109
53
120
111
103
137
186
97
43
126
61
27
66
141
117
33
57
169
7
64
28
78
56
145
184
194
4
98
104
138
106
39
154
59
83
180
50
10
158
14
44
42
85
13
37
63
105
24
86
73
128
32
38
60
29
84
20
51
6
11
190
15
62
77
31
118
112
5
79
121
102
91
23
80
174
19
140
115
195
74
3
122
89
34
21
142
82
1
55
45
52
157
16
18
152
148
178
58
189
134
171
99
108
25
96
181
75
9
88
146
101
201
193
150
22
36
160
113
185
116

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 1.45
10 -0.57
11 0.42
14 0.36
16 0.57
17 -0.01
18 0.08
19 -0.15
2 -0.08
20 0.44
21 -0.15
22 -0.15
23 -0.15
24 0.17
25 -0.11
26 0.28
27 0.05
28 -0.15
29 -0.15
3 -0.65
30 -0.15
31 -0.15
32 0.08
33 0.28
4 -0.65
43 0.37
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.57
52 0.15
53 0.15
54 0.15
55 0.15
6 -0.36
7 -0.36
8 -0.85
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 9 donor
5 2 10 20 24 25 rings
6 17 18 19 21 22 23 rings
6 27 28 29 30 31 32 rings
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
032E065400000002

> <PUBCHEM_MMFF94_ENERGY>
90.911

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.77

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 13551482483430041089
10693767 8 17345771668276291702
10811444 77 17895483625646966925
11297750 10 13553120657487976056
11621639 208 17535173458913504181
11719270 70 18412823582132723538
12522641 126 17702955729456370942
13540713 5 17771921441019718771
13673619 4 12751245791588482937
13692114 37 17917419961101020030
13751561 76 16877664547999366678
13782708 43 13758081753244504581
14040221 304 18201152238855930396
14117953 113 18336555962999771548
14118638 360 18059858329640710193
14767858 380 18202847669001093289
14931854 50 18131360708307325325
15082195 135 18341895195073624457
15131766 46 17389110237656139700
15183329 4 18409446990914756129
15352257 5 12967130514725716925
15475509 35 11527952231257794092
15840311 113 16008467642516082340
15961568 22 17967535675050849229
2026 5 15050912801451243980
20554085 129 18059847399101864778
20721686 124 18040711442376198402
20721686 146 17241055404785848084
21033648 29 16877958122257613219
21344244 181 15051739706987631388
21403212 168 18260263058645520658
21521239 73 17489602134364213118
23569917 315 18342748412150795678
2838139 119 17676203576713023917
3004659 81 18200307711558641555
3103668 31 17769936002109576847
404807 78 16773511191681749447
4073 2 18113902667820874395
4149490 64 18114465583140478619
439807 62 12175628382157628521
44880568 143 18189049795106772141
513532 50 17203619142947271630
5372103 7 17967534614030325269
57359948 33 18261950739889630101
57527293 21 13479695451753632392
57527295 17 16054946147101751624
59755656 215 17988926682084234994
6058803 2 17627528033621038355
6371009 1 18410860975362860952

> <PUBCHEM_SHAPE_MULTIPOLES>
642.53
22.71
3.01
2.04
36.83
2.47
0.27
-11.35
-11.11
-4.37
-1.21
-0.74
-0.74
-1.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
1358.065

> <PUBCHEM_SHAPE_VOLUME>
361.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$