69732617
  -OEChem-05102419113D

 33 34  0     0  0  0  0  0  0999 V2000
    3.6300    0.4921    0.3598 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2950    0.1263    0.3618 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095    2.7202    0.6072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7075   -1.7394   -0.9743 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.3127   -0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7494   -0.5315    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3903   -0.2631    0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9448   -2.6307   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2061   -1.8495    0.1799 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3060    1.7367   -0.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3038   -2.8990    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9289   -1.0330   -0.3186 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474    0.4568    0.2412 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5894    2.4716   -0.5941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5702   -0.0342    1.1649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    1.2762   -0.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9205    0.2944    1.0438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4251    1.6047   -0.9247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3479    1.1140   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    0.7581    0.0468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2550   -3.4603   -0.2890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2635   -2.0648    0.3071 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7506    1.5971   -1.1942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7122    2.3286    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6595   -3.9252   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3745    3.4274   -1.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2245    1.8629   -1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2431   -0.6728    1.9808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605    1.6616   -1.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390   -0.0878    1.7630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    2.2426   -1.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3992    1.3699   -0.0950 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1238    3.1901    0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 33  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69732617

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.28
11 -0.15
12 0.63
13 0.08
14 0.28
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 0.15
21 0.15
22 0.15
25 0.15
28 0.15
29 0.15
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.4
4 -0.57
5 0.09
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
6 13 15 16 17 18 19 rings
6 5 6 7 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0428090900000001

> <PUBCHEM_MMFF94_ENERGY>
65.7945

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.451

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762338007747702262
10493431 412 18338237192765268380
10498660 4 18271529792290813168
10681291 71 18338244872393465092
12390115 104 18197514015367291832
12403259 415 18041846099899893069
12507560 40 18187087217773048783
12769317 202 18342733048661809848
13583140 156 17751068116536198671
13631057 29 18057315313817540575
13955234 65 18336832974672368986
14123255 52 18338236067620856964
14251764 38 18194398884135980237
14251764 75 18341907319402882337
14774955 27 18410008849149600477
15342168 16 18335422408553787412
15475509 35 16588300511103921746
15961568 22 17240777189125234972
17834072 32 18339643463995330756
17844677 252 18267028254532490345
18785283 64 18333449820796691542
19784866 34 18342736364402539680
20157964 124 18337386050864689469
204376 136 18413953888591310415
20645477 70 18197495126106899151
20681677 76 18261111825312698447
21033648 29 17168425953127499173
21065198 57 18190745228692736979
21065201 7 16588878854304364571
21365058 113 17910695176038943398
23227448 37 18337673121867204303
23558518 356 18043532926783737354
23559900 14 18118120264974565371
25147074 1 18271227405060608478
283562 15 17979345692353101350
474 4 18410854356580257146
4990 188 12535336870969999999
5048184 11 18339923826427474492
5104073 3 18187373078154261393
633830 44 17845104978114602135
77188 2 17834114144204748302
7808743 9 18120657087703333548
9981440 41 18265044920229176826
9999458 23 18335424513383655158

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
11.44
3.07
0.92
4.47
0.04
0.03
-9.18
1.25
-5.16
-0.37
0.73
-0.11
0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
781.005

> <PUBCHEM_SHAPE_VOLUME>
203.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$