5273285
  -OEChem-04262402163D

 49 51  0     1  0  0  0  0  0999 V2000
    2.7878    0.1001    0.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0087    1.2450   -1.4890 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3067   -2.2049   -1.8950 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5846   -3.0606    0.7872 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368   -0.8030   -3.1421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8148   -1.8903    3.0923 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5020    0.3520    2.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4067    5.0284    0.9412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9429   -2.3306    0.2117 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754   -1.8791   -1.2485 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3460   -1.7601    0.2517 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5281   -0.5717   -1.8220 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1496   -1.1476    0.9692 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3786   -0.0320   -0.9705 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4980   -0.7839    2.3762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9916    1.8962   -0.8460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2659    1.3060   -0.7678 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2227    3.1437   -0.2746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3028    1.9697   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861    3.8075    0.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0767    3.2204    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6197    1.3583   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8791    0.0388   -0.1870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2105   -0.5840   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3411    0.2048   -0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3053   -1.9464    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6013   -0.3850   -0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5655   -2.5362    0.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7134   -1.7555    0.1144 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3858   -2.7053   -1.4620 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2539   -1.1681    0.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3275    0.1752   -1.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2758   -1.8104    0.9947 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5226   -0.7161   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312   -3.0335   -1.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862   -3.5969    0.6440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7707   -1.1690   -3.6649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4243    0.3527   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    3.5936   -0.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0486   -1.6720    4.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8761    3.7483    0.9784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4202    2.0516    0.2152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0740   -0.6664   -0.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    5.2816    0.7902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3023    1.2697   -0.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -2.5682    0.2592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4924    0.2270   -0.2305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6394   -3.6048    0.4325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8333   -3.2833    0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5 12  1  0  0  0  0
  5 37  1  0  0  0  0
  6 15  1  0  0  0  0
  6 40  1  0  0  0  0
  7 15  2  0  0  0  0
  8 20  1  0  0  0  0
  8 44  1  0  0  0  0
  9 29  1  0  0  0  0
  9 49  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 24  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 47  1  0  0  0  0
 28 29  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5273285

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
29
96
3
146
136
6
43
149
131
122
77
18
73
51
25
37
35
30
204
164
59
206
40
15
181
140
8
160
151
203
33
150
152
188
57
156
199
61
145
22
114
89
126
39
170
141
120
127
27
115
69
17
185
197
23
142
13
158
157
147
107
154
190
1
117
68
105
129
171
12
10
193
155
191
85
93
36
9
128
75
4
58
168
159
184
99
165
169
49
144
162
161
196
32
87
66
172
202
56
207
97
7
103
52
80
101
118
110
133
112
53
41
183
176
108
109
124
135
132
123
34
198
46
138
50
186
74
28
44
78
104
95
11
5
179
106
194
121
125
192
130
173
201
64
90
88
65
86
79
153
119
200
83
84
111
21
163
16
189
20
100
177
54
76
81
180
26
31
166
48
148
63
24
178
42
60
55
91
195
72
175
38
143
113
47
92
71
134
70
82
45
139
102
174
187
14
205
137
62
94
182
19
116
98
167
67

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
44
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.34
14 0.56
15 0.66
16 0.08
17 -0.15
18 -0.15
19 0.03
2 -0.36
20 0.08
21 -0.15
22 -0.18
23 -0.18
24 0.03
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 0.08
3 -0.68
35 0.4
36 0.4
37 0.4
38 0.15
39 0.15
4 -0.68
40 0.5
41 0.15
42 0.15
43 0.15
44 0.45
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
6 -0.65
7 -0.57
8 -0.53
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 6 7 15 anion
6 1 10 11 12 13 14 rings
6 16 17 18 19 20 21 rings
6 24 25 26 27 28 29 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
16

> <PUBCHEM_CONFORMER_ID>
005076C500000002

> <PUBCHEM_MMFF94_ENERGY>
89.6165

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.333

> <PUBCHEM_SHAPE_FINGERPRINT>
10622 236 17387965383325331610
10721379 63 17822020855511448957
11069576 57 17168421550432898314
11796584 16 18260260816129370741
11966995 178 12107774217622506879
1200032 147 13326281667617983018
12047536 79 17275385404795366529
12107183 9 18199770093675721481
12166972 35 17168131300584463002
12342043 65 17559682733180431342
12661589 4 18043252538628730355
12788726 201 18263093131874575312
131258 38 18115016540901805758
13533116 47 18266463294898163497
13631057 29 18335994065012442892
13673619 4 17202779098593677254
13782708 43 17487903306910156310
13955234 65 17983863564705318929
14068700 675 18114458960141846090
14251740 57 18343020012352906355
14866123 147 18269005181167079521
14950920 106 15985102994471837919
15183329 4 18260268539086782111
15927050 60 17766282354955028871
16992752 21 18269855154899273740
17134984 74 17240769535572510539
17138139 8 17968103005770315042
19315092 285 16952502760211444824
1979834 28 17561373889459245367
20567600 70 18336825389490598280
20775438 99 17976528739726766523
21302155 148 10159689193114000149
21344244 78 17846214510160017361
21421861 104 18267575999821869737
21703447 108 18338231682475760657
23559900 14 18341897446132326949
25222932 49 18265043803157669950
3004659 81 18186806889584514879
3421961 26 18270967959166240365
4073 2 17829333832877017521
50009960 94 17900513947458386619
5104073 3 18268719480142503513
513532 50 18341050843120636480
59682541 52 14923936838993519523
613672 6 18269537391268975645
6679774 75 17905312281043378360
6697151 62 18271791438010362053
7808743 9 9366760980420876094
7970288 3 18339084791608037439
960060 61 16877947148199479543
9841814 1 18338516442922656353

> <PUBCHEM_SHAPE_MULTIPOLES>
543.98
15.51
4.55
2.08
26.49
5.02
-0.58
-19
-0.49
-1.01
-1.08
-5.1
-1.06
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1173.848

> <PUBCHEM_SHAPE_VOLUME>
296

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$