384622
  -OEChem-06192423163D

 30 31  0     0  0  0  0  0  0999 V2000
    3.0619    1.1230    0.8348 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4067    0.7924   -0.5868 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3457    1.3064   -0.7213 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9725   -1.7185    0.1453 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4692    1.3661    0.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3500    2.1775    0.8521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5538   -0.0544    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789   -0.3882   -0.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340    2.4952   -0.1909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6230    1.8579   -0.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -1.0914    0.7544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1975   -1.7125   -0.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -2.4207    0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3371   -2.7241    0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4712    0.7106   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8900   -0.5283   -0.9262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0528   -1.1910   -0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1099    1.6653    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7390    3.1259    1.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3034    3.0417   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5063    3.1255    0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9578    2.8693   -0.4178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3148    0.8614   -1.0249 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2544   -0.8754    1.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1538   -1.9497   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237    0.8845   -1.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4571   -3.2244    0.9214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6323   -3.7636   -0.1131 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1201   -0.2341   -1.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0428   -1.2223   -0.9583 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  3 26  1  0  0  0  0
  4 17  3  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
384622

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 -0.3
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.57
16 0.26
17 0.36
2 0.03
22 0.15
23 0.27
24 0.15
25 0.15
26 0.37
27 0.15
28 0.15
3 -0.73
4 -0.56
5 -0.18
6 0.18
8 -0.15
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 cation
1 2 donor
1 3 donor
1 4 acceptor
5 2 5 7 8 10 rings
6 7 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0005DE6E00000001

> <PUBCHEM_MMFF94_ENERGY>
19.4836

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 17912622890875204687
10764073 3 17681594426631600275
11458722 379 18335986346450095074
12555020 224 18337382726064221383
12715332 25 18341900684273495281
12839892 36 17692513925441638672
128993 33 8357993138375837798
1420 336 18409173207490801370
14251705 54 18195814200239412238
14916288 52 18267028434509939558
16945 1 18337110167772056009
17834072 14 18342449361897630744
17977361 122 18263077713237667634
19591789 44 18337112375817866971
20645476 183 17022912211223482609
21665056 4 18334581200712363307
23184049 29 18339083816517851580
23402539 116 18270674264537554622
23557571 272 18270664472318250786
23559900 14 18341887507382961768
8809292 202 18411704261925419564
9709674 26 18338795744576908200

> <PUBCHEM_SHAPE_MULTIPOLES>
329.04
7.08
3.16
0.87
7.78
0.27
-0.03
3.62
1
-0.99
-0.28
0.09
-0.05
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
697.97

> <PUBCHEM_SHAPE_VOLUME>
182

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
