5312531
  -OEChem-06042102453D

 56 55  0     0  0  0  0  0  0999 V2000
   -1.6269   -0.4649    3.0736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4646    1.3207    1.9430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1371   -1.8744   -0.4463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6778   -0.6049   -1.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6141   -2.0319   -0.4573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036   -0.4712   -1.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1269   -3.3445    0.1685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6840    0.7860   -1.8944 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4022   -3.4703    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2033    0.8705   -1.9082 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0511   -2.3998    0.9865 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9175   -1.4979    0.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3420   -1.4539   -0.9375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746    2.0097    1.1158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5984    2.5697    1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3112   -0.3324   -1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954    1.2322    2.4017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.3520   -1.6452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8415    3.3568   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    0.9201   -1.4919 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2413    2.8048   -1.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5135    0.7237    2.4300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4909   -1.9025    0.5916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5813   -2.7441   -0.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2619    0.2700   -0.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2915   -0.5678   -2.1418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1818   -1.1767    0.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2566   -1.9745   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6198   -1.3561   -1.6660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5940   -0.4723   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -3.4181    1.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5548   -4.1902   -0.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3118    0.7850   -2.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2764    1.6764   -1.4020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7535   -3.4840   -0.8791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762   -4.4422    0.5854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6395    0.0073   -2.4209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6035    0.9044   -0.8898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5273    1.7757   -2.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8023   -2.3673    2.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3314   -0.7710    1.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8509   -2.3886   -1.2037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4744   -1.3635   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0220    1.3611    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5384    2.8412    1.0362 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3256    1.7546    1.1363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7799    3.2287    1.9021 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3703   -0.5602   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5901    0.3790    2.4571 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607    1.8608    3.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8478    0.7413   -1.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2208    1.1655   -2.6855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6718    4.4292   -0.1715 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7287    1.6545   -1.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3955    3.4778   -2.2108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5540   -0.7850    3.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 56  1  0  0  0  0
  2 22  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 12  2  0  0  0  0
 11 40  1  0  0  0  0
 12 13  1  0  0  0  0
 12 41  1  0  0  0  0
 13 16  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 20  2  0  0  0  0
 16 48  1  0  0  0  0
 17 22  1  0  0  0  0
 17 49  1  0  0  0  0
 17 50  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 51  1  0  0  0  0
 18 52  1  0  0  0  0
 19 21  2  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5312531

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
11 -0.29
12 -0.29
13 0.28
15 0.14
16 -0.29
17 0.06
18 0.28
19 -0.29
2 -0.57
20 -0.29
21 -0.29
22 0.66
40 0.15
41 0.15
48 0.15
53 0.15
54 0.15
55 0.15
56 0.5
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 1 2 22 anion
4 14 15 17 19 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051101300000001

> <PUBCHEM_MMFF94_ENERGY>
9.7327

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 16081670888698955610
12156800 1 16525765679867998808
13617811 41 17685195567974049223
13642711 20 16524140524426196201
13947920 24 16320079464008594652
14114206 34 17911839934846820356
14251757 17 18126282184468274303
14468879 13 17605557858462387741
15210252 30 18337380544268385350
15322687 12 18335972138782384127
20600515 1 18054193705679698098
21315764 21 18260552250766021196
238 59 18261117404185130640
2803657 2 18341908406572088874
3524813 1 16396353681128184982
552612 73 18335988679456210979

> <PUBCHEM_SHAPE_MULTIPOLES>
441.01
8.83
4.29
2.66
11.55
0.98
1.82
-2.06
-8.09
-3.31
0.29
1.67
-1.32
-0.49

> <PUBCHEM_SHAPE_SELFOVERLAP>
823.406

> <PUBCHEM_SHAPE_VOLUME>
273.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
