123908
  -OEChem-04202411373D

 22 21  0     1  0  0  0  0  0999 V2000
   -0.0190    0.3429   -1.5119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0979    1.5285   -0.1980 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8729    1.6793    1.6804 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1886    2.4266   -0.4388 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.7225    1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -2.2632    0.3868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823   -0.9626   -1.0153 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031   -0.4017   -0.9106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0095    0.3127   -0.0824 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4553    0.4095    0.4045 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7165   -0.9724    0.3922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7460    1.5859    0.3326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2904   -0.8101    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1287   -1.1527   -0.1351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5005    0.5565    1.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1662   -1.8507    0.0353 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7587   -0.9965    1.4870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    1.0958   -1.7887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    1.6355    0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3516    2.4927    1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8824   -2.5011    0.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6316   -2.3802    0.0598 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  1  0  0  0  0
  2 19  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  6 14  1  0  0  0  0
  6 22  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123908

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.68
10 0.34
11 0.06
12 0.66
13 0.66
14 0.66
18 0.4
19 0.4
2 -0.68
20 0.5
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.65
7 -0.57
8 -0.57
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
3 3 4 12 anion
3 5 7 13 anion
3 6 8 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0001E40400000006

> <PUBCHEM_MMFF94_ENERGY>
17.3128

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.183

> <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 13770781035267034732
14128692 85 18340217340044411668
16945 1 18335709398215706250
17841504 4 18272363183212214691
20511035 2 18201995530157113013
20645477 70 18199467852163057815
20653091 64 18270691959897870000
21501502 16 18342460356966753873
23552423 10 18337956804357007973
2748010 2 18340761568288176068
5084963 1 17985273116620001553
528862 383 18199740517670551356
5493415 88 18409450323075979522
81228 2 17910400480867564672

> <PUBCHEM_SHAPE_MULTIPOLES>
241.16
3.8
2.28
1.11
0.52
0.5
-0.03
-2.25
0.39
-0.83
-0.41
0.03
0.15
0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.416

> <PUBCHEM_SHAPE_VOLUME>
139.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$