23846
  -OEChem-04242414453D

 28 27  0     0  0  0  0  0  0999 V2000
   -2.3672   -0.8993   -1.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0537   -1.3858    0.8259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4033   -0.1518    0.6934 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8171    0.5744    0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4816    0.4684   -0.3121 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9278   -0.2765   -0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5697    1.3937    0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2802   -0.1149    0.5011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9045    1.3394   -0.4314 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3627   -0.9230   -0.1982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5710   -0.0247   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6785    0.2756    1.4746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    1.6234    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1420   -0.5727   -0.2799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6242    0.7328   -1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6291   -1.3318   -0.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0333   -0.0028   -1.2516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7215    1.1158    1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2018    2.4266    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5702    0.9421    0.5088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2008   -0.4381    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7658    1.6134   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5859    2.0858   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4880   -0.5968   -1.2356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1162   -1.9896   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3208   -0.7967    0.3155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853    0.4971    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9032   -1.1790    0.4006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2  3  1  0  0  0  0
  2 28  1  0  0  0  0
  3 11  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  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
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
23846

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.57
11 0.57
2 -0.44
27 0.37
28 0.4
3 -0.39
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 3 donor
3 4 6 8 hydrophobe
3 5 7 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00005D2600000002

> <PUBCHEM_MMFF94_ENERGY>
5.4724

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.384

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 9727625099188393466
12032990 46 18410293605861094328
12251169 10 17275106149825733641
14123255 352 9439396930961251154
14251710 61 18408044017760264314
14251718 22 18114187437042073886
14252887 29 17489311858888599862
14455015 7 17917717847347761070
15501527 24 12685093717658721515
17834072 33 18334018302973796108
17834074 16 18130506319548958694
18342897 14 14549015486056381706
20112054 13 13470690343150795652
20279233 1 17632574911998555812
20300324 65 13839982213970583447
20621476 21 18200892694715631286
20645464 45 16702305654751871541
20671657 53 17748829622409721612
20724930 31 18410294731094890808
20767249 213 11887951047264110075
20828058 44 18130504146216203368
20871999 31 16370716041974917879
21061003 4 17703501155694959513
21293036 1 15791733001191274072
22485316 2 18341886356209913172
23402539 116 14923940128996107350
23402655 69 13046210685082022351
57265010 4 16056879152082005967

> <PUBCHEM_SHAPE_MULTIPOLES>
209.66
9.79
1.29
0.88
8.5
0.07
-0.05
-4.59
0.96
-0.91
0.04
-0.48
-0.14
0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
378.848

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$