53129375
  -OEChem-04252403233D

 63 66  0     0  0  0  0  0  0999 V2000
   -1.8461    1.2323   -1.3242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3257    2.7771   -0.4992 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8340    0.2769   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1605    0.8661    0.5934 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3401    0.6960   -0.0687 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4529   -0.3354   -1.7000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641    0.9799    0.9327 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7282    1.9247    2.2044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3428    1.3467    1.9757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7692    0.8493    1.9664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5359    0.1444    0.6556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2779    0.1523    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9602    1.0978   -0.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118    1.2098    0.7431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6152   -0.5697    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551   -0.5841   -1.1833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520   -0.7155   -0.3302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2957    1.5598   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3752    0.9354   -1.4808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4701   -1.2711   -1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2394   -1.2805   -1.7279 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3956    1.8590   -2.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4985   -1.1882   -1.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4257    2.2482   -1.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6446   -1.2830    1.8815 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5504   -0.0528    1.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4686   -1.6318    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1578    1.0572   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099   -2.5624   -1.3897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3473   -2.9977   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3054   -2.3886    2.7080 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3086   -0.8884    2.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -3.4637   -0.8552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8947    2.7665    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8165    2.3114    3.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1459    0.5027    2.6482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6030    2.1235    2.1943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7317    0.1060    2.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7646    1.3090    1.9807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7713    0.6547    1.6833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    2.2669    0.9788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5789   -0.5805    0.6073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2091   -0.6616   -1.7105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8843    1.3423   -2.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    2.7451   -2.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3097   -1.8168   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1121   -1.8400   -2.6505 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1873    2.8889   -1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9579    2.8505   -0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4420   -1.6806    0.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5154   -0.3406    1.3239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7442    0.3902    2.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2894   -1.3291    0.8451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4199   -2.9376   -2.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3820    1.6693    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5176   -2.0492    3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2504   -2.6996    2.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6570   -3.2689    2.7702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -0.1560    1.8999 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6569   -1.7633    2.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498   -0.4586    3.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0638   -3.6964    0.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7891   -4.5256   -1.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 18  2  0  0  0  0
  3 28  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  2  0  0  0  0
  6 23  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  1  0  0  0  0
  7 55  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 14  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  1  0  0  0  0
 15 42  1  0  0  0  0
 16 21  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  1  0  0  0  0
 17 27  2  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 29  2  0  0  0  0
 24 28  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 25 31  1  0  0  0  0
 25 32  1  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 29 33  1  0  0  0  0
 29 54  1  0  0  0  0
 30 33  2  0  0  0  0
 30 62  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53129375

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
144
30
72
116
10
155
171
128
179
59
70
149
165
122
170
132
114
52
151
177
97
98
31
74
173
115
129
104
61
84
163
110
123
43
91
156
127
195
194
47
44
118
40
48
162
18
153
148
167
55
108
53
188
106
83
120
157
65
29
191
69
99
33
42
28
185
145
168
76
160
96
124
109
125
186
89
26
111
67
121
174
137
113
32
64
82
45
81
172
101
60
107
154
175
25
50
105
19
143
158
23
11
183
130
17
39
152
136
180
140
161
134
135
93
146
141
24
112
57
12
79
51
71
75
68
193
139
189
176
100
119
77
117
126
34
190
94
87
166
54
22
86
14
37
85
181
41
15
16
78
46
35
90
6
8
66
38
3
49
102
192
131
150
178
62
21
92
169
138
95
73
2
56
7
164
27
9
187
80
184
103
5
142
147
159
63
58
182
88
4
20
133
36
13

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.57
10 0.14
11 -0.14
12 0.12
13 0.57
14 0.36
15 -0.15
16 -0.15
17 0.12
18 0.63
19 0.39
2 -0.57
20 -0.15
21 -0.15
22 0.06
23 0.18
24 0.06
26 0.3
27 -0.15
28 0.57
29 -0.15
3 -0.57
30 -0.15
33 -0.15
4 -0.48
42 0.15
43 0.15
46 0.15
47 0.15
5 -0.48
53 0.15
54 0.15
55 0.37
6 -0.63
62 0.15
63 0.15
7 -0.73
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 6 acceptor
1 7 donor
3 25 31 32 hydrophobe
6 11 12 15 16 20 21 rings
6 17 23 27 29 30 33 rings
6 4 8 9 10 11 12 rings
6 5 6 17 18 19 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
4

> <PUBCHEM_CONFORMER_ID>
032AB09F00000001

> <PUBCHEM_MMFF94_ENERGY>
89.9178

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.8

> <PUBCHEM_SHAPE_FINGERPRINT>
10369192 42 15194415672860323138
11578080 2 15983969522917110006
11719270 70 18411697686410007207
12128747 34 16081633500903103495
12422481 6 18189329087305899596
13533116 47 17676483943561519248
13583140 156 17022906791090805836
13692114 37 17916861456101114415
13782708 43 16443353070145929115
14289278 72 17988357067254914490
144659 39 17968955191527087635
14904525 67 13686025246276681787
17349148 13 18411418410150343336
173720 79 18336541707085541374
17909252 39 15051470279436493752
19377110 9 18343304756184805755
20567600 75 16153705422888536047
21814621 53 15697732427537801676
22149856 69 18058750043595631203
23559900 14 16555681231223550157
23569917 315 18340498836544607838
34797466 226 14923951162482546548
3680242 22 18335421257381219442
397830 11 15123500462871773829
552612 73 12822430446582344351
77296 10 17240483654128217939

> <PUBCHEM_SHAPE_MULTIPOLES>
641.59
15.72
2.98
2.43
9.18
1.52
1.21
-0.73
4.71
-1.72
-0.4
-1.82
0.09
-4.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
1370.798

> <PUBCHEM_SHAPE_VOLUME>
352.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$