11562477
  -OEChem-04262421553D

 67 71  0     0  0  0  0  0  0999 V2000
   -6.3788   -1.0041    2.2955 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5295   -1.5202    1.2866 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6820    0.3534    2.3799 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4419   -2.8654   -0.6435 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477   -0.2870   -0.3625 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -1.2716   -1.2467 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.7279    0.8502 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3765    1.4639   -1.7090 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7673   -3.3630    0.5636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2659   -3.9135   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7801   -3.8586    1.5968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3279   -4.4269   -0.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6976   -4.9240    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3522   -1.6017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6567   -1.2182   -1.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5899    0.7087    0.1349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920    0.7832   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3931   -0.2619   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6793    1.7222    1.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -0.2221   -0.9087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622    1.8336    0.5127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4032    2.2997   -0.1679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5475    0.8190   -0.3858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9409    1.8481    0.3256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9011    2.3587    0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9806    0.8250   -0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6953    1.2878   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    3.5044    0.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8468    0.2216    0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0774    1.3640   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1055    0.0498   -0.9656 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8400    3.5806    0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6497    2.5103    0.3491 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2089    0.2775    0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3709   -0.4742    1.5406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078    1.4978   -1.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6558    0.9260   -1.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0744   -4.1777    0.3131 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1789   -2.5815    1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431   -4.7515   -1.6019 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7790   -3.5100   -2.1433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3826   -3.0140    1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2527   -4.2666    2.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8990   -5.2366   -0.7561 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -3.6219   -0.0634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -5.8350    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4786   -5.1888    1.7288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9785   -1.9586   -2.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7917   -3.1505   -1.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    2.6433    0.8520 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9027    2.3454    1.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0470    0.7215    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2587   -1.0246   -1.4649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1319    2.6495    1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0301    3.3163   -0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415    1.7518   -1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5263    2.6643    0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8370    4.3432    0.8595 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7233    0.5397   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3734   -0.3994   -0.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6346    0.2650   -1.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8715   -0.7127   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2857    4.4728    1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7259    2.5697    0.4828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9374   -0.1769    0.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0046    2.0151   -2.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7128    0.9821   -1.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 35  1  0  0  0  0
  2 35  1  0  0  0  0
  3 35  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 15  2  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 19  1  0  0  0  0
  7 50  1  0  0  0  0
  8 26  1  0  0  0  0
  8 36  2  0  0  0  0
  9 11  1  0  0  0  0
  9 38  1  0  0  0  0
  9 39  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
 11 13  1  0  0  0  0
 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 14 15  1  0  0  0  0
 14 48  1  0  0  0  0
 14 49  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 23  2  0  0  0  0
 20 53  1  0  0  0  0
 21 24  2  0  0  0  0
 21 54  1  0  0  0  0
 22 25  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  0  0  0  0
 24 57  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 26 29  2  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 58  1  0  0  0  0
 29 34  1  0  0  0  0
 29 35  1  0  0  0  0
 30 33  1  0  0  0  0
 30 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 31 62  1  0  0  0  0
 32 33  2  0  0  0  0
 32 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 37  2  0  0  0  0
 34 65  1  0  0  0  0
 36 37  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11562477

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.34
10 0.27
14 0.41
15 0.48
16 0.41
18 0.31
19 0.37
2 -0.34
20 -0.15
21 -0.15
22 0.14
24 -0.15
25 -0.14
26 0.31
27 -0.14
28 -0.15
29 -0.14
3 -0.34
30 -0.15
31 0.14
32 -0.15
33 -0.15
34 -0.15
35 1.16
36 0.16
37 -0.15
4 -0.81
5 -0.62
50 0.4
53 0.15
54 0.15
57 0.15
58 0.15
59 0.15
6 -0.62
63 0.15
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.87
8 -0.62
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 4 cation
1 7 donor
1 8 acceptor
3 5 6 15 cation
3 5 7 16 cation
6 17 18 20 21 23 24 rings
6 25 27 28 30 32 33 rings
6 4 9 10 11 12 13 rings
6 5 6 15 16 17 18 rings
6 8 26 29 34 36 37 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00B06DED00000001

> <PUBCHEM_MMFF94_ENERGY>
101.521

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.926

> <PUBCHEM_SHAPE_FINGERPRINT>
10050765 1 18195525900818754845
102385 1 18051695443368337808
10835480 77 18334290934375883365
11135926 11 18343587360690786713
11181472 205 18269270171832909457
11204353 107 18408611365492431738
11578080 2 17897151438556630421
12440605 4 17985000210256431065
12539765 74 17531250573645743944
12977781 61 17895776048347394986
13540713 5 17844815784934585041
14028597 1 17489040296332568080
14150023 24 18339352080866470728
14150023 79 18408598167584224046
15183329 4 16630531768673266980
15347591 1 18267299838574409213
15351339 4 17917992772320595624
15849732 13 18261671575358080212
15927050 60 18341043133428402774
16991971 28 18053389804098950046
17913733 40 18339372949516411178
19319366 153 18342453760113070438
21360443 120 18410856586295985796
21703447 108 18190457164692576382
21781055 127 15984832489426981959
22311459 1 18340763827410208701
23522609 53 17203063893374535169
23559900 14 17822864074378033927
249999 5 18410570665743325938
3178227 256 18269847556416727312
3411729 13 18411978053395853710
4073 2 18408041836354818715
437795 51 18336275582691451862
5109719 28 18411143571172651944
5265222 85 18120096341020759924
5385378 56 18412545405674792612
59521660 218 18411417276331731462
6376802 90 17967810510487868853
6669772 16 18407760339312863338

> <PUBCHEM_SHAPE_MULTIPOLES>
714.72
20.84
5.42
1.59
13.56
7.03
0.34
-15.1
0.34
-14.52
0.97
2.2
0.66
2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1563.446

> <PUBCHEM_SHAPE_VOLUME>
388.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$