46874661
  -OEChem-04262407193D

 70 73  0     1  0  0  0  0  0999 V2000
    5.0174    0.7866   -0.5244 P   0  0  1  0  0  0  0  0  0  0  0  0
    2.0435   -1.8312    2.3912 P   0  0  1  0  0  0  0  0  0  0  0  0
    4.7743   -1.4669    1.3690 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5024    1.8313   -0.3477 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4405   -3.1967   -0.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9619    4.9288   -1.4354 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6128   -2.6973   -3.6322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1872    4.6839    0.2482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -1.0747   -3.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4580    1.1303   -0.2645 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241   -2.5326    1.0283 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4225   -0.1250    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3352   -0.9834    1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4255    2.3971   -1.4106 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2436   -2.6511   -2.3284 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9711   -0.2816   -1.7388 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9285   -0.6896    2.6557 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    1.9748   -0.7647 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688   -2.7644    3.5447 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6082    1.8871    3.0148 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5388   -1.2899    1.8803 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6310   -1.7063    2.7192 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7395   -2.6373    0.4308 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215    2.3692    0.1882 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5805   -2.2662   -0.7329 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0125    2.1431    0.7938 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8866   -1.9732   -0.2318 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1499    3.7780   -1.5258 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5169   -1.8000   -2.5264 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2532    3.9859   -0.9935 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9223   -1.3806   -2.3137 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6520    2.6529   -0.6300 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8107   -2.5871   -1.2565 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6763    2.5398   -0.7763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5080   -2.6015   -1.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7367    1.8098   -1.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2893   -1.7141   -0.1042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0731    2.3100   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9206   -2.3225   -1.1849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4116    2.2611    1.5408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3027   -1.8859    0.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3180    2.1018    2.5075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2342   -1.5563    1.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7495    2.0320    2.1503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6577   -1.5881    1.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1098    3.4500   -2.5722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1923   -0.9615   -2.7144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9097    4.5462   -1.6639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9679   -0.4991   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274    3.0398    0.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -3.4050   -1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9766    2.0951   -1.7333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575   -3.3398   -2.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3146    1.0640   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4286    2.4479   -1.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2248   -1.2279   -0.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5628   -0.9398    0.1507 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204    5.6368   -1.9347 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5439   -2.9682   -3.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    4.2139    0.8602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0810   -0.3545   -3.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3637    2.3145    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2684   -1.8571    0.8838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9880    2.0980    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8559   -2.0061   -0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0368    2.0218    3.5503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9791   -1.2660    2.4843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8149   -0.5817   -2.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0614   -0.9505    3.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4900   -2.5317    3.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  1 18  2  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  2  0  0  0  0
  4 32  1  0  0  0  0
  4 34  1  0  0  0  0
  5 33  1  0  0  0  0
  5 35  1  0  0  0  0
  6 28  1  0  0  0  0
  6 58  1  0  0  0  0
  7 29  1  0  0  0  0
  7 59  1  0  0  0  0
  8 30  1  0  0  0  0
  8 60  1  0  0  0  0
  9 31  1  0  0  0  0
  9 61  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 14 38  2  0  0  0  0
 15 39  2  0  0  0  0
 16 68  1  0  0  0  0
 17 69  1  0  0  0  0
 20 44  2  0  0  0  0
 21 45  2  0  0  0  0
 22 70  1  0  0  0  0
 24 34  1  0  0  0  0
 24 38  1  0  0  0  0
 24 40  1  0  0  0  0
 25 35  1  0  0  0  0
 25 39  1  0  0  0  0
 25 41  1  0  0  0  0
 26 38  1  0  0  0  0
 26 44  1  0  0  0  0
 26 64  1  0  0  0  0
 27 39  1  0  0  0  0
 27 45  1  0  0  0  0
 27 65  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  1  0  0  0  0
 28 46  1  0  0  0  0
 29 31  1  0  0  0  0
 29 33  1  0  0  0  0
 29 47  1  0  0  0  0
 30 34  1  0  0  0  0
 30 48  1  0  0  0  0
 31 35  1  0  0  0  0
 31 49  1  0  0  0  0
 32 36  1  0  0  0  0
 32 50  1  0  0  0  0
 33 37  1  0  0  0  0
 33 51  1  0  0  0  0
 34 52  1  0  0  0  0
 35 53  1  0  0  0  0
 36 54  1  0  0  0  0
 36 55  1  0  0  0  0
 37 56  1  0  0  0  0
 37 57  1  0  0  0  0
 40 42  2  0  0  0  0
 40 62  1  0  0  0  0
 41 43  2  0  0  0  0
 41 63  1  0  0  0  0
 42 44  1  0  0  0  0
 42 66  1  0  0  0  0
 43 45  1  0  0  0  0
 43 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46874661

> <PUBCHEM_CONFORMER_RMSD>
2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
58
1 1.51
10 -0.55
11 -0.55
12 -0.54
13 -0.54
14 -0.57
15 -0.57
16 -0.77
17 -0.77
18 -0.7
19 -0.7
2 1.51
20 -0.57
21 -0.57
22 -0.77
23 -0.7
24 -0.47
25 -0.47
26 -0.49
27 -0.49
28 0.28
29 0.28
3 1.51
30 0.28
31 0.28
32 0.28
33 0.28
34 0.58
35 0.58
36 0.28
37 0.28
38 0.69
39 0.69
4 -0.56
40 -0.04
41 -0.04
42 -0.14
43 -0.14
44 0.62
45 0.62
5 -0.56
58 0.4
59 0.4
6 -0.68
60 0.4
61 0.4
62 0.15
63 0.15
64 0.37
65 0.37
66 0.15
67 0.15
68 0.5
69 0.5
7 -0.68
70 0.5
8 -0.68
9 -0.68

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
26
1 14 acceptor
1 15 acceptor
1 16 acceptor
1 17 acceptor
1 18 acceptor
1 19 acceptor
1 20 acceptor
1 21 acceptor
1 22 acceptor
1 23 acceptor
1 26 donor
1 27 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
1 9 acceptor
1 9 donor
5 4 28 30 32 34 rings
5 5 29 31 33 35 rings
6 24 26 38 40 42 44 rings
6 25 27 39 41 43 45 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
45

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
02CB402500000001

> <PUBCHEM_MMFF94_ENERGY>
51.4855

> <PUBCHEM_FEATURE_SELFOVERLAP>
132.048

> <PUBCHEM_SHAPE_FINGERPRINT>
12156800 1 17632589265858178601
12422481 6 18201166442402162362
12788726 201 17627250170448566341
15001296 14 18197498647626088779
15264996 74 17982134925644772918
15274700 242 18187635969187627480
15403338 16 18113613521436350259
20764821 26 18269295498800392989
24941158 1 15576148535044290414
35225 105 17555127477828202660
513202 73 18267294336363035570
581034 39 17775298165788425027

> <PUBCHEM_SHAPE_MULTIPOLES>
800.32
10.58
5.89
3.43
5.55
5.05
0.39
-2.95
4.64
-0.79
-1.71
-0.35
-2.11
-4.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
1646.884

> <PUBCHEM_SHAPE_VOLUME>
460.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$