57181350
  -OEChem-04192418433D

 34 34  0     0  0  0  0  0  0999 V2000
    0.6833   -1.1739   -1.0075 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4490    0.4200   -0.0582 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2827    0.4968    0.7318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6540    0.9916    0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0100    3.3288   -0.4969 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799   -2.0131   -0.4373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0580   -1.3867   -0.6009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5647   -1.2275   -0.4442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6574   -0.1560    0.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3872   -0.1010   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -2.4090    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1051   -1.3374    0.7038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2826   -2.4640    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1799   -0.0570    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150    1.0185    0.0948 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7200    1.6832    0.5577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0215    2.3174   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1570    2.0693    0.2790 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613   -2.9829   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5133   -2.1686    0.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2500   -1.2054   -1.6645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8180   -2.0667   -0.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0025    0.8002   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4160   -3.3165    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -1.4061    1.1562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6341   -3.3858    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460    2.4424    0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    1.6038    1.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1374    2.6763   -0.0210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7949    2.1320   -1.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427    1.3101    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3362    2.1349   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3989    3.0326    0.7366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6363    4.1205   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 14  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 17  1  0  0  0  0
  5 34  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57181350

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.66
15 0.42
16 0.28
17 0.34
2 -0.43
23 0.15
24 0.15
25 0.15
26 0.15
3 -0.57
34 0.4
4 -0.57
5 -0.68
6 0.28
7 0.06
8 0.08
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 5 donor
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
036884A600000002

> <PUBCHEM_MMFF94_ENERGY>
40.108

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18412547599991812558
10670039 82 18263376944142177644
12107183 9 18045203969925344378
12173636 292 18335422340056194503
122479 349 18411699850767497663
12390115 104 18270417082265070056
12403259 415 18265625286200778997
12507560 40 18411987983339318342
12892183 10 18040721363359845899
13965767 371 17605832517125572196
14123255 352 18341611542574601728
14178342 30 17968103048472600602
14251764 38 18053662477811548641
14251764 75 18055077554104649177
14341114 328 17313387868135568212
14848178 96 18197211439063827385
17834072 32 18410855417189610005
18186145 218 18057050112070779567
193927 3 11674874455887865464
20510252 161 18411426102948701075
20645477 56 18409457955332967647
20645477 70 17346326955770653894
21065198 57 18409169900777966142
21065199 12 18408327704766997458
21279426 13 18272379651150672710
21401589 2 18410580561231984025
23379529 103 9367049091222902724
23559900 14 18126287446036158582
27216 239 18336827584361460739
5104073 3 18335145280058048706
633830 44 18125714583313263125
7062679 13 9223226351912846348
7808743 9 18409445916587083992
84936 182 17689434884982525089
90316 7 17095519574071009567

> <PUBCHEM_SHAPE_MULTIPOLES>
341.08
11.12
3.27
0.85
13.8
1.26
-0.01
9.84
1.85
-2.32
-0.21
-0.07
-0.1
1.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
692.812

> <PUBCHEM_SHAPE_VOLUME>
198.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$