389053
  -OEChem-04262400043D

 27 27  0     0  0  0  0  0  0999 V2000
   -2.0298    0.8961    0.6484 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8711    0.8961   -1.3636 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1832   -0.5659    1.5522 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0356   -0.5669   -0.4560 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7246    1.3193    0.5970 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3204   -0.9956    0.9532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854    2.6322   -0.1405 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.6279    1.8683   -0.1882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8719   -1.0384   -1.0406 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7527   -0.7615   -0.3616 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4516    0.0802    0.7669 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8717    1.6658   -0.0800 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.1855   -1.1668   -0.4685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8135    0.1899   -0.2058 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -0.8290   -1.1401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2858   -0.9625   -0.2739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2016    0.0948    0.3744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507    0.3641    0.1072 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4999   -1.8325    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5508   -1.2874    0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7859   -1.7359   -1.1856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1085   -1.7406    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4565    0.0381   -1.8030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5959   -1.7187   -1.7776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.9922   -2.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2398   -2.8520   -0.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3731   -1.8104    1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 17  1  0  0  0  0
  4 17  1  0  0  0  0
  5 17  1  0  0  0  0
  6 16  2  0  0  0  0
  7 12  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 16  1  0  0  0  0
  9 25  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 18  2  0  0  0  0
 11 20  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  CHG  2   7  -1  12   1
M  END
> <PUBCHEM_COMPOUND_CID>
389053

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.34
10 0.05
11 -0.57
12 0.96
13 0.3
14 0.68
15 0.32
16 0.57
17 1.02
18 0.27
19 -0.3
2 -0.34
20 0.08
25 0.37
26 0.15
27 0.15
3 -0.34
4 -0.34
5 -0.34
6 -0.57
7 -0.52
8 -0.52
9 -0.73

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
4 10 11 12 18 cation
5 10 11 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0005EFBD00000001

> <PUBCHEM_MMFF94_ENERGY>
22.6997

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18412263939398753778
10366900 7 17675929772236440347
11045977 3 18040721380898027875
12251169 10 18412260632078854726
12507557 5 18410569565709361352
12633257 1 18042106787292933010
12916748 109 15554450699841945179
13533116 47 17168693138584427459
13583140 156 18113890529573155191
13675066 3 17967249784515058638
14251764 38 18340208479612159497
15188451 53 16950844829525189307
15196674 1 18412262839486394253
17802600 8 18334852796958357797
18186145 218 18342457028266963950
20715895 44 17912649004001764929
21033648 29 17676751128823476789
21033650 10 15553906445459047178
21503847 285 18409168809797581626
21652331 79 18409729590349764245
22854114 111 18409731767998156686
23402539 116 18060128808984217343
23557571 272 14261343704160022255
23559900 14 17313112946577376590
3286 77 18187366514842702924
351380 180 18408038494342592371
42 15 17968097495126885302
474 4 18410290350112243218
5104073 3 18410856598505732987
602551 16 16009038323178515354
9971528 1 18060137596962162582
9981440 41 17547557640919163568

> <PUBCHEM_SHAPE_MULTIPOLES>
337.69
10.66
1.9
1.02
5.57
1.02
-0.02
0.75
-2.4
-2.06
0.12
0.49
-0.16
-0.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
707.004

> <PUBCHEM_SHAPE_VOLUME>
191.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$