265949
  -OEChem-10171917373D

 29 28  0     1  0  0  0  0  0999 V2000
    2.1698    1.5766   -1.1858 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0133    1.6641    0.9174 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9676   -0.1291    1.1552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5863   -0.0365   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0487   -0.8812    0.5577 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3464   -0.8868   -0.4037 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -1.2309    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8931   -1.6411    0.0945 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8612   -0.4928   -0.2078 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1599   -1.4065   -0.7231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7108    1.0127   -0.0746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4594    0.4921    0.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7201    1.9595    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1456    0.1868   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4880   -1.1022   -1.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4975   -0.9850    1.4095 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8031   -2.3142    0.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0771   -1.3639    1.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6770   -2.7165    0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0270   -0.7477   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9690   -2.0314   -0.3292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9946   -1.6925   -1.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2132    0.5756   -1.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8771   -0.4588    0.1395 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -1.8897    0.4924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5813    2.2702    0.6123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8411    2.5322    0.3223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9353    2.1602   -1.0390 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0631    2.5469   -1.0883 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
265949

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
120
34
121
132
18
16
40
75
27
22
135
2
106
52
90
45
78
24
101
133
42
112
80
43
88
138
12
62
111
44
119
58
10
91
59
9
127
116
53
89
7
66
72
65
139
95
73
70
124
3
84
77
126
74
85
49
105
64
23
57
102
129
21
118
67
13
92
96
137
94
61
130
134
109
123
11
26
6
107
25
108
93
125
56
81
60
103
76
113
14
69
55
39
54
51
71
38
79
104
47
115
20
122
136
19
46
82
17
63
87
99
37
41
4
128
5
114
100
29
68
97
83
35
131
50
15
36
117
86
48
31
30
33
98
110
32
28
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.65
10 0.3
11 0.66
12 0.57
13 0.06
2 -0.57
23 0.37
24 0.36
25 0.36
29 0.5
3 -0.57
4 -0.73
5 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 cation
1 5 donor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
00040EDD00000001

> <PUBCHEM_MMFF94_ENERGY>
6.7979

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18272655632036198731
11715629 250 18201716309821513263
12162725 195 18340199782107641247
122479 349 18410015420866268691
13897977 13 18335148604905612229
13922767 16 18341889676114215994
15775835 57 18342461477499433548
17041 49 18335692828627627658
177051 138 11241963785042482579
17802600 8 18411973642232182525
17834072 32 18270680849376871657
18186145 218 17989212537811679423
19107657 162 10737286848608582593
20233049 118 18059286570139574888
20279233 1 13686297989019888870
20281407 28 8070024467456018663
20621476 13 16535948115298806069
21524375 3 18341894069881915431
21652331 79 18411702110384363017
6430166 295 18341046328788300098
8199 26 18339364187720031428
9882013 296 15430327995696203447

> <PUBCHEM_SHAPE_MULTIPOLES>
239.96
8.14
2
0.93
2.03
0.54
0.01
2.84
-1.51
0.13
0.08
0.07
0.11
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.974

> <PUBCHEM_SHAPE_VOLUME>
148.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$