3838871
  -OEChem-06042102433D

 30 30  0     1  0  0  0  0  0999 V2000
    0.9878    1.1009    1.3307 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3270    2.5304   -0.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1554    2.3248    0.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384   -2.8937   -0.7910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5136   -2.3490    1.0412 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4058   -1.1934   -0.1850 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3366    0.2041   -0.3607 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0413    0.1644   -0.5884 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2595    1.0373   -0.3053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2793    0.0879    0.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8631   -1.2636   -0.2375 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614    0.5531    0.2387 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251    0.4500    0.2458 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6491   -0.5923   -0.2119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1272    1.8501   -0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2258   -2.0111    0.1062 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8005    0.2063   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0812    1.9007    0.3427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6566    1.4204   -1.2540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3059    0.3515    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1973    0.1040    1.3982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2045   -1.3936   -1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2500   -2.0878    0.3678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9821   -1.8854   -0.8003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4914    0.4002    1.3336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3225   -0.1932   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7894   -0.5080   -1.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6214   -0.4186    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6715    3.4294   -1.1099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4672   -3.8153   -0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 15  1  0  0  0  0
  2 29  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 24  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 17  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3838871

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
11 0.27
12 0.57
13 0.36
14 0.06
15 0.66
16 0.66
2 -0.65
24 0.36
26 0.37
29 0.5
3 -0.57
30 0.5
4 -0.65
5 -0.57
6 -0.9
7 -0.73
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
1 7 donor
3 2 3 15 anion
3 4 5 16 anion
5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
2

> <PUBCHEM_CONFORMER_ID>
003A939700000001

> <PUBCHEM_MMFF94_ENERGY>
20.5085

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.94

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18411985767004350886
11322862 65 18337957770903932951
12173636 292 18265612078802356333
12500047 106 18339357449142904872
12553582 1 18049454925958433343
13296908 3 17918279736169635206
13760787 19 18335709308569882918
14115302 16 18340495452278423076
14965852 173 18408042896905623372
17834074 16 18411702075734324774
18186145 218 18266742368471353500
18522853 266 18410580556883982974
20524608 308 18412264995665205535
20645477 56 18336829693164354008
20711985 344 18336816585245446107
20871998 184 18340216245149627975
20871999 31 18188479298415425839
21501502 16 18336269019828098460
21524375 3 18191590740144021801
21665056 4 18336547093085306547
23402539 116 18334848467583883118
23557571 272 18271536350858965628
23559900 14 18200308802727981754
3084891 72 17982728567413918185
3312278 4 18272374144396067440
58051976 100 18261961743062825526
58051976 378 18193000537642208004
69090 78 18263363599003307945
6992083 37 18113909216664675980
81228 2 18263356040230093481
8809292 202 18340772537792814656
9709674 26 18343304730225507374

> <PUBCHEM_SHAPE_MULTIPOLES>
289.96
6.84
2.8
0.86
5.38
0.62
-0.1
1.03
0.24
-3.39
0.2
-0.06
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
584.867

> <PUBCHEM_SHAPE_VOLUME>
169.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
