69755273
  -OEChem-04192419463D

 63 65  0     1  0  0  0  0  0999 V2000
   -8.1849    3.2134    0.7861 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5794   -3.3655    0.8169 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2932   -0.8557   -0.3547 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3936    2.9459   -0.0816 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9427    1.8917   -0.3251 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7421   -1.1451   -0.3409 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0851   -1.7591    0.5492 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475   -2.5292   -0.4475 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5331   -0.3496    0.5087 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6716   -0.1579   -0.5108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1571   -2.7591    0.6106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8636   -0.8661   -1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7421   -2.9510   -1.8365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9295    0.1310    1.9083 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2368   -2.1915    0.6648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7511    0.2240   -0.6935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3051   -1.1732    0.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4976    1.5560   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8268   -0.0982    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4978   -1.5306    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3200    2.5657   -0.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6493    0.9114    0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3959    2.2434    0.3059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6618   -0.6344   -0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814    0.7488    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -1.1690   -0.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0461   -0.3207   -0.2351 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5834    1.5971   -0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8657    1.0623   -0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0085   -1.1082    0.8533 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    3.5903    1.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3317    2.2831   -1.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750   -3.2039   -0.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7097    0.2836    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0400    0.8637   -0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2565   -0.2130   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -2.6981    1.6168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7469   -3.7706    0.5141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4908   -1.7611   -1.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5311   -0.6183   -2.2501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -4.0051   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5235   -2.8467   -2.5958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8738   -2.3682   -2.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7871   -0.4219    2.3047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939    1.1936    1.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1001    0.0013    2.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1120   -0.1913    1.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6766    1.8241   -1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0340   -1.1316    0.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634   -2.5416   -0.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1257    3.6025   -0.7796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4865    0.6611    1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    1.2019    0.0844 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0962   -2.2462   -0.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9851   -1.5248    0.5923 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4717   -1.8345    1.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1620   -0.1794    1.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2673    4.6611    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3983    3.4460    1.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6274    3.2074    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2013    2.9408   -1.5579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5237    2.8320   -2.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    1.4083   -2.2359 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
  5 29  1  0  0  0  0
  5 32  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 34  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  2  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 48  1  0  0  0  0
 19 22  2  0  0  0  0
 19 49  1  0  0  0  0
 20 24  1  0  0  0  0
 20 50  1  0  0  0  0
 21 23  2  0  0  0  0
 21 51  1  0  0  0  0
 22 23  1  0  0  0  0
 22 52  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 28  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 54  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  2  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69755273

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.19
10 0.27
11 0.3
12 0.41
15 0.62
16 -0.14
17 -0.14
18 -0.15
19 -0.15
2 -0.57
20 -0.18
21 -0.15
22 -0.15
23 0.19
24 0.03
25 -0.15
26 -0.15
27 0.08
28 0.08
29 0.08
3 -0.36
30 0.28
31 0.28
32 0.28
4 -0.36
47 0.15
48 0.15
49 0.15
5 -0.36
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
6 -0.81
7 -0.66
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
6 16 18 19 21 22 23 rings
6 24 25 26 27 28 29 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0428618900000001

> <PUBCHEM_MMFF94_ENERGY>
117.0394

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.607

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894915084510483403
10369192 42 18342176640644804447
10391435 84 10951754271034054535
10625338 131 18408881823998380001
11410812 94 15051457046320625562
11456790 92 18260261920120316176
1200032 147 18113902658518237776
12013929 29 18337113470681762652
12788726 201 17560518379460920683
12895837 130 18337956800167763615
13690498 29 17772740805380947503
14394314 77 18409733920611183253
14556957 393 16773527628410912297
14790565 3 18339921494898380289
14931854 50 18202013135650065696
15064981 113 17561093484103023076
15064981 194 18267038317150059631
15183329 4 18410846664520605317
15276724 80 18261949640262035493
15357212 105 16083083886338239382
1577012 14 18336263544114035342
15840311 113 18263648364837383061
16126227 98 18335704949167657791
16992727 255 18272369763355274307
19302320 297 18187086139562671468
19438510 23 18113335323540545851
20105231 36 10881669197722517056
2026 5 10087630495650233573
20691028 202 18262237832108615340
21033648 29 17968936521894750880
21298829 104 18335140912012920276
21304303 64 18113337514158534701
21585482 111 18116994387012408693
23389318 12 11599710801684163074
23559900 14 18200023092201257248
2838139 119 18411411826118602687
4073 2 17968380151694603298
4098825 35 18410572890214592907
437815 12 11743832565328497067
4394409 98 17203890781715684423
44555599 121 18411704283426987176
45377200 153 12613043756004941944
504579 68 17917440843210582756
5265222 85 18130783521128382695
5385378 56 17749667390167347466
563151 74 16660644016603349707
5718773 13 9655573007177632007
5911458 16 18272093747752119137
6698420 124 18113340807987286786

> <PUBCHEM_SHAPE_MULTIPOLES>
617.83
25.62
3.92
1.23
1.59
1.05
-0.09
19.91
-2.4
-0.96
0.18
-0.27
-0.02
-1.66

> <PUBCHEM_SHAPE_SELFOVERLAP>
1298

> <PUBCHEM_SHAPE_VOLUME>
352.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$