25203612
  -OEChem-10012103533D

 51 54  0     1  0  0  0  0  0999 V2000
    3.0688    0.4363    0.5310 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3481   -0.4925   -1.4844 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3190    2.1729   -1.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2582    1.8892    1.5940 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9288   -0.0826   -2.5707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    0.3530    3.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -1.3175    0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9682    2.1499   -1.0440 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1942   -4.5433    0.6284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9860    1.2982   -1.7578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9290    1.0869    0.8462 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6144    1.1329   -0.6020 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1353    1.6857    0.7404 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4378    0.6692   -1.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1597    0.7153    1.4104 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4840   -0.2206   -0.6641 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5778    1.2967    2.6950 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4329   -1.2992   -0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0620   -0.8225   -0.6163 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8104   -2.5181   -0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9109   -1.7400   -0.0033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3497    0.4232   -0.9281 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8475   -3.4340    0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5510   -2.9656    0.4006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7124    0.8442   -0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5974   -0.0257   -0.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0121    0.2704    0.0868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8548    0.6494   -0.9581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5119    0.1723    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1974    0.9302   -0.7046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8545    0.4535    1.6389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6973    0.8323    0.5939 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    0.3210   -0.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6591    2.6621    0.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9015    1.5311   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6556   -0.2321    1.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0070   -1.1535   -0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0126    2.2117    2.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3600    1.5126    3.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6981    2.9037   -1.4431 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6798    1.0263    1.7467 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4111   -0.8526   -2.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3181    0.7453    4.0636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8046   -2.9166   -0.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    1.1376   -1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2585   -3.6454    0.8622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4774    0.7242   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680   -0.1192    2.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1596    2.5633   -1.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2177    0.3696    2.6620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8849    1.4583   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 40  1  0  0  0  0
  4 13  1  0  0  0  0
  4 41  1  0  0  0  0
  5 14  1  0  0  0  0
  5 42  1  0  0  0  0
  6 17  1  0  0  0  0
  6 43  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  1  0  0  0  0
  8 25  1  0  0  0  0
  8 49  1  0  0  0  0
  9 23  2  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  1  0  0  0  0
 20 44  1  0  0  0  0
 21 24  2  0  0  0  0
 22 25  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  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 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  CHG  1  11  -1
M  END
> <PUBCHEM_COMPOUND_CID>
25203612

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.56
10 -0.53
11 -0.83
12 0.28
13 0.28
14 0.28
15 0.28
16 0.56
17 0.28
18 0.08
2 -0.36
20 -0.14
21 0.08
22 -0.15
23 0.54
24 -0.14
25 0.08
26 0.05
27 0.03
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 -0.15
32 -0.17
4 -0.68
40 0.4
41 0.4
42 0.4
43 0.4
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
5 -0.68
50 0.15
51 0.45
6 -0.68
7 -0.15
8 -0.53
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
13

> <PUBCHEM_CONFORMER_ID>
0180939C00000002

> <PUBCHEM_MMFF94_ENERGY>
110.8525

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.444

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17748834041799070397
10074138 170 17970340631991840602
10165383 225 18411707586625687188
11578080 2 18197209245026778737
12107698 1 16917075421273947096
12373685 5 16950274127736073179
12596602 18 17022903471139511176
13540713 4 17752478760052934031
13583140 156 16009297820528224783
13726171 33 18048327931642402536
14068700 686 18189620445524962117
14211702 104 11747522539458229425
14461889 52 18114474418104185139
14528608 73 16988841679174317317
14681490 219 16917353618916363505
146900 427 18201720609606223931
15064986 96 17897982678702112858
15183329 4 14548746101069958353
16994733 274 17132113533099316625
19301679 30 11602820173444010415
1979834 28 18114468876878552031
20505436 4 17531530996914486930
20554085 129 18412255142788754162
20567600 254 18411415115899819414
21033648 29 18269555095445741000
21130935 74 18190472567727630467
21703447 108 17825381874164262179
221357 26 16845300419199606344
22149856 69 18044118803889133361
22224240 67 18410012156680333799
23559900 14 17460605719074723235
249999 5 18262519178358237106
4340502 62 18408043992038238783
437795 51 17846787338495865371
5104073 3 18044096744610105369
513532 50 15841256109013789178
5758199 1 18413113862071543477
59682541 52 16343713114381004276
6086070 43 17846781840668960778
77296 10 15285908114419979485
9658208 31 18341059609207630838

> <PUBCHEM_SHAPE_MULTIPOLES>
593.98
17.6
3.01
2.06
16.76
4.1
0.92
-15.2
0.2
-2.56
0.64
-2.13
-0.95
1.1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1301.685

> <PUBCHEM_SHAPE_VOLUME>
316.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$