17753937
  -OEChem-04252405263D

 32 31  0     1  0  0  0  0  0999 V2000
    4.0709    0.2199    1.5110 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    1.6179   -0.0988 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5810   -0.8472   -1.6321 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2709    0.5084   -0.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4848   -0.2170    0.1408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0853    1.7218   -1.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3989   -0.7581   -0.5221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6477   -0.6458    0.8126 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9228   -0.7793   -0.3297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8665   -0.6453    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4388    0.4829    0.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5434    0.6844   -0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9492   -1.4106   -0.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1550    0.0681    1.4092 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1228    0.0867   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0805   -1.6723   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9409    0.2753    1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.4847    1.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096   -1.6543    0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1629   -1.5820    0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3263   -0.6045    1.6237 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5858   -0.9625   -1.5031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2639   -1.6760   -2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8835   -2.2895    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3395   -1.5992   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9884   -1.2805   -0.8806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1781    0.4097    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6264    0.8491    1.9661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1895   -0.8277    2.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0874    1.8035   -1.2608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4941    2.4262   -1.5554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3915    1.0394    1.9446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17753937

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.65
10 0.25
11 0.66
12 0.55
13 0.37
14 0.37
2 -0.57
22 0.36
23 0.36
3 -0.99
30 0.4
31 0.4
32 0.5
4 -0.7
5 -0.79
6 -0.85
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
010EE75100000001

> <PUBCHEM_MMFF94_ENERGY>
37.087

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
11132069 177 18410855473398231063
11715629 250 18335979792129242639
12173636 292 17632582617565192057
124424 183 11602814696896471295
12616999 72 17775009033169277654
12932764 1 18336549326336373171
13296908 3 18343019960681423581
15239154 128 17060346210120468129
1741750 31 17898280603234852621
17834072 33 17203606004462919383
18186145 218 18272938180601856518
190213 19 17775565329733086707
19107657 47 14634864236686693142
19422 9 17060344006791825127
20281475 54 15410886345147023639
20645477 70 17346324765200319190
22485316 2 13039183689120457806
23402539 116 18261942007709231862
23557571 272 18339371777180159101
3268164 11 18114175337581313199
53428517 58 18131914883821753130

> <PUBCHEM_SHAPE_MULTIPOLES>
256.45
9.38
1.35
1.27
0.16
0.13
-0.08
0.47
-0.39
0.16
0.41
-0.02
0.1
0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.921

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$