4472502
  -OEChem-04262406023D

 31 31  0     1  0  0  0  0  0999 V2000
   -0.0256   -1.7145    0.1903 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0512    0.4864    0.3560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4493    2.0791   -0.6031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7061    2.1793   -0.3657 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3584   -1.3165   -1.0185 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4315   -0.9140    1.2129 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4796    0.9004    0.3509 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6716   -1.1455   -0.1964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    0.1821    0.5835 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6063   -0.0431    0.6317 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8451    0.3286   -0.1668 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7840   -0.9997   -1.7206 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6924   -2.1592    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8498    1.0737    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3067    1.7483    0.1780 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469   -0.6853    0.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8576    0.0208    1.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8177   -0.0524    1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4121    1.7093    0.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6338    0.2985   -1.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7858   -0.6628   -2.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6140   -1.9576   -2.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0687   -0.2755   -2.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4984   -3.1596   -0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7134   -1.9010    0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737   -2.2371    1.4140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374    2.4939   -0.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5844    1.8280    1.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7960    1.0544    0.0649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7159    2.9798   -0.3515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0724   -1.9639   -0.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  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
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4472502

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.46
10 0.5
11 0.06
14 0.66
15 0.28
16 0.66
19 0.36
2 -0.65
29 0.5
3 -0.68
30 0.4
31 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.9
8 0.23
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 2 4 14 anion
3 5 6 16 anion
3 8 12 13 hydrophobe
5 1 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00443EB600000003

> <PUBCHEM_MMFF94_ENERGY>
31.8388

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.011

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18408321055919921497
107287 299 18059021686526725642
11132069 177 18129094692072567882
12932764 1 18338531741564223843
13140716 1 18267871579381055481
13296908 3 18343024345969776043
13380535 76 18338515360775488242
14325111 11 18410009918517160512
14648413 74 18265615381636844849
15219456 202 18411139099773664505
15375462 6 18335421291709166342
15442244 35 18194680358948361696
15775835 57 18188776037130750188
16945 1 18267016335465279786
17844478 74 18335714870336416027
18186145 218 18270692964862084394
20645477 70 18200871773470535079
21501502 16 18411415077234434275
21524375 3 18128255799577342648
22802520 49 18265341611979201585
2334 1 18411702075591939137
23402539 116 18337942501910047652
23419403 2 16113968806689439258
23532345 88 18412821374297786078
23557571 272 18411987957331877933
23559900 14 18196931064184417378
2748010 2 18411984620004904857
2871803 45 18341603876031786847
3248919 1 17023195919736226107
58051976 378 18340483468976353678
6049 1 18338816519412775259
7364860 26 18341334396993802578
74978 22 18267023847500184977
7832392 63 18264489473071917949
93112 12 18339078164430638749
9709674 26 18409169913235424867

> <PUBCHEM_SHAPE_MULTIPOLES>
298.79
6.39
2.25
1.02
1.77
0.36
0.28
0.97
0.07
-0.27
0.17
0.03
-0.29
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
591.131

> <PUBCHEM_SHAPE_VOLUME>
180

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$