25063347
  -OEChem-06042102493D

 55 54  0     1  0  0  0  0  0999 V2000
   -5.9132    2.0017   -1.9858 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8686   -0.2045   -2.2686 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0497    2.5640    1.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6262   -2.3229    2.2072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4332   -2.3279   -0.0570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5411    0.8887    0.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5747   -0.2307   -0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8884    1.3934   -1.1965 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1825   -0.7011    1.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307    0.4081   -2.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3266   -1.0592   -1.2607 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6335    1.5344    0.9708 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.1352   -1.8561    1.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3326    0.5175    1.8905 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2449   -2.2764   -1.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8194    0.1245   -2.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1519   -0.2711    0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6474    1.0056    2.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6233    0.8981    0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7322   -3.3437   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9136    0.7603   -1.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9984    0.0058    0.6386 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8315    0.7618    1.8575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3117    1.1826   -0.0036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5941    0.5471   -0.9373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7553    0.5313    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0396    1.7290    0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3738    0.1178   -0.7659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0980   -1.0817   -0.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    2.2241   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7310    0.1217    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3850   -1.0295    1.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7265   -0.1464   -2.7772 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3475   -1.3943   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761    2.0192    0.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4442   -0.4527    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858    0.3148    2.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2422   -1.9493   -0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3963   -2.7358   -2.0898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3178    2.7089   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4072   -0.6184   -2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0750    0.1065    0.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6209    1.5992    3.3494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303    0.1577   -0.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7430   -3.6989   -0.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6616   -2.9607    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4134   -4.2006   -0.1361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    1.4837   -0.3805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1025   -0.3759    0.1578 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310    1.1581    2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1199    1.9203    0.6665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.1809   -1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9146   -0.7159   -3.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7665    3.0068    2.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2423   -3.0746    2.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 40  1  0  0  0  0
  2 11  1  0  0  0  0
  2 53  1  0  0  0  0
  3 12  1  0  0  0  0
  3 54  1  0  0  0  0
  4 13  1  0  0  0  0
  4 55  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  9 13  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 16  2  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 12 35  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 20  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 17 22  2  0  0  0  0
 17 42  1  0  0  0  0
 18 23  2  0  0  0  0
 18 43  1  0  0  0  0
 19 24  2  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  2  0  0  0  0
 21 48  1  0  0  0  0
 22 23  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25063347

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.68
10 -0.29
11 0.42
12 0.42
13 0.66
14 0.14
16 -0.15
17 -0.29
18 -0.29
19 -0.29
2 -0.68
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.68
33 0.15
4 -0.65
40 0.4
41 0.15
42 0.15
43 0.15
44 0.15
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.4
54 0.4
55 0.5
8 0.42
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
017E6FB300000002

> <PUBCHEM_MMFF94_ENERGY>
29.6496

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10280341 67 12247413250606065443
10429389 143 9223226347517464070
11456790 92 15554449617178066147
11475781 23 11743569829199348505
11476731 38 14562535072494477445
11476731 50 17023181703531678411
11761917 87 18131637759610360382
14347424 109 16056582271906755608
14444916 359 18341896290132529575
1454969 45 15864066572594831659
16991971 28 17603309266831108213
16993089 31 18409165511157586719
21585482 57 13912617082231752934
21591340 7 15339114655004378893
21774942 28 12607416502458562081
21781051 124 18261110760377555042
22864921 267 14117525307958610708
23389318 12 15357696413797158875
23522609 53 16226891004483708884
306946 40 9007056833837076870
328311 84 18273211997757302044
445580 167 14923943448715884556
45377200 153 18114188570117804059
54076057 127 18336827623523211744
57634706 306 11025808604411715440
6299153 45 16200155386994829648
9980921 177 14692578710505004402

> <PUBCHEM_SHAPE_MULTIPOLES>
485.14
33.07
2.61
2.43
10.14
1.1
0.03
25.96
9.39
-4.41
1.14
3.5
0.1
5.45

> <PUBCHEM_SHAPE_SELFOVERLAP>
931.08

> <PUBCHEM_SHAPE_VOLUME>
293.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
