6426943
  -OEChem-06042102463D

 37 36  0     1  0  0  0  0  0999 V2000
   -0.1979    1.1859    1.4772 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0148   -2.3600   -0.8108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6548   -3.2998    0.4392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1207    0.4353   -0.4366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4836    1.1423    0.9683 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7969    0.0822   -0.4752 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2650    3.3046   -0.5062 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1666   -1.1778    0.4095 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2194    1.7965   -0.1869 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7537    1.9324   -0.6257 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7646    0.3709   -0.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373    0.2998    0.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1243    1.0505    0.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769   -0.8955    0.1234 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7702   -1.1286   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.7949   -0.4593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1366   -2.3049   -0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8810    0.3611    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8375    2.4725   -0.7922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3294    2.1222    0.8563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6720    1.6319   -1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1854   -0.3158    0.3068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    0.0322   -1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3456    0.6642    1.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8291    0.9646   -0.5500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6975   -0.7257    1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6391    0.0150   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -1.4946   -1.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1837   -1.7951    0.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6575   -1.7059   -0.2358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0464   -0.6760   -1.5485 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8481    3.9246   -1.0669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6749    3.3679   -0.8960 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5220   -2.1253    0.2886 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7275   -0.5826   -0.1986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -3.2778   -0.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6404    1.1813   -0.0684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3 17  2  0  0  0  0
  4 18  1  0  0  0  0
  4 37  1  0  0  0  0
  5 18  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 15  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6426943

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.33
13 0.57
14 0.36
15 0.27
16 0.06
17 0.66
18 0.66
2 -0.65
27 0.37
3 -0.57
32 0.36
33 0.36
34 0.36
35 0.36
36 0.5
37 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.99
8 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 2 3 17 anion
3 4 5 18 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
0062113F00000001

> <PUBCHEM_MMFF94_ENERGY>
13.7077

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18131064978608609183
12553582 1 18261939787722901354
12555020 224 18409721881147205743
12715332 25 18343301496135978863
12788726 201 18059590069835848992
13004483 165 18261663801888701964
14178342 30 17907002234139940024
15099037 51 18407758135936053047
15196674 1 18338797922447360022
15442244 35 18338518676062810388
17859628 97 18260828189667388074
17977361 122 18341612598698576736
18511873 20 18339363066685769549
19141452 34 18411697712132006574
20600515 1 18341903995493294924
23402539 116 18343576322234231716
23559900 14 18272086162787022840
532947 4 18269278963087398815
58051976 100 18120098539647870077
6138700 20 18338516335516883982
6992083 37 18189904286865245493
7226269 152 17917997131057883217
74978 22 18193277622751138549

> <PUBCHEM_SHAPE_MULTIPOLES>
326.14
9.48
3.07
0.85
8.01
0.56
-0.13
2.69
-0.65
-0.23
0.23
-0.18
-0.15
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.057

> <PUBCHEM_SHAPE_VOLUME>
197.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
