16061072
  -OEChem-04242400443D

 51 50  0     1  0  0  0  0  0999 V2000
   -7.9881    1.4773    0.8694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8936    1.4800   -1.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7305    0.2148    1.4819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5310   -1.2401   -0.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4878   -2.0853    0.4218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7004   -0.8833    0.6086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3061   -2.5005   -0.4630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7611   -0.0641   -0.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7567   -3.3664    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9553    0.2794    0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9178   -3.6901   -0.6737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9701    1.1353    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179   -2.9283   -0.7659 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5819    0.3296    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8052    1.4880   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2031   -1.7102   -0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3064   -0.9516   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6640    2.8267    0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5144    3.5172    0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1881    3.1170   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9076    3.5548   -1.6335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9028   -1.7946   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0621   -0.3230   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -1.5244    1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -2.9894    0.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1559   -1.8018    0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3317   -0.3137    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6934   -3.0410   -1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1659   -1.5890   -0.8521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1084   -0.6225   -1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3061    0.8601   -0.5111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0747   -2.9095    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2949   -4.3170    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4521   -0.6413    1.0781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6099    0.8273    1.6366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8435   -4.5838   -1.2876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -3.2331   -1.4445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7310    0.5548    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8145    1.4354   -0.7667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.4189   -1.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -1.3681    0.6572 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058   -1.2743   -0.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5471    3.2411    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5312    4.4812    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6563    2.0349    0.4169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0674    2.0285   -0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034    3.5261    0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5891   -0.5453    2.0720 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6380    3.1266   -2.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9527    4.6451   -1.7229 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9101    3.2277   -1.9432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 45  1  0  0  0  0
  2 12  2  0  0  0  0
  3 14  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  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
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16061072

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.65
10 0.06
11 -0.29
12 0.66
13 -0.15
14 0.42
15 0.14
16 -0.15
17 -0.29
18 -0.29
19 -0.29
2 -0.57
20 0.14
3 -0.68
36 0.15
37 0.15
41 0.15
42 0.15
43 0.15
44 0.15
45 0.5
48 0.4
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 21 hydrophobe
1 3 acceptor
1 3 donor
3 1 2 12 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00F5129000000001

> <PUBCHEM_MMFF94_ENERGY>
13.3871

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.502

> <PUBCHEM_SHAPE_FINGERPRINT>
10049733 57 18113891629491186461
10811444 77 18335697265260370333
10917259 69 18121786299695464020
11273773 38 18263089954300857988
12717326 135 15648716131496622445
12925494 130 18337391664249892803
14117953 113 18413390921932585374
14223995 32 17984414411757450680
14251764 75 18192434288811434004
14429380 56 18338223900468994935
14556957 393 17203049565833264401
15483637 11 17833551197807946013
155225 5 16609418139365282428
155225 6 18265058101072630356
16087824 20 18410857647295611800
16760501 71 18409452522463082387
17810953 82 18410295852118284780
17834072 32 18195527215315753834
18335252 114 18341048519638898534
20715895 44 18413387661609536626
21298829 104 18342736351322621440
21475661 188 18335702775429403194
245318 6 18044952395788177300
3472631 163 18273497875112999487
394071 54 18339931424409185459
5109719 28 18337121124523922059
5312510 48 18413109450660141195

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
18.51
5.55
1.05
39.43
0.32
0.11
14.78
-3.46
-6.91
1.4
-0.26
0.43
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
778.948

> <PUBCHEM_SHAPE_VOLUME>
256.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$