765
  -OEChem-05052411573D

 33 35  0     1  0  0  0  0  0999 V2000
    1.7550   -0.0540    1.0621 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -2.5037   -0.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7248    0.6471   -1.8528 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321    2.3024    1.7083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5274   -0.3178   -0.0314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1461   -1.3243    0.4344 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6851    0.9933   -0.0679 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450   -2.1159    0.4700 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0344    1.4350   -0.2975 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    3.1328   -0.5447 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3155   -1.3126    0.5200 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0085   -1.5079   -0.8319 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6404   -0.1594   -1.1223 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8622    0.4114    0.2733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9353    1.9251    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9749   -0.2875    0.1750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9647   -2.4174    0.6068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2484   -0.7766    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3759    0.1001   -0.0468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7744    1.8301   -0.3027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5880   -2.0937    1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222   -1.8409   -1.6170 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5782   -0.2167   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7604   -0.0268    0.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0240    2.4192    0.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7764    2.3053   -0.2325 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -2.2319   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5716   -3.4006    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5797    0.2174   -2.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2581    1.3570   -0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821    1.9548    2.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4469    3.4243   -0.5448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1186    3.8426   -0.7295 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 12  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 15  1  0  0  0  0
  4 31  1  0  0  0  0
  5 19  2  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  1  0  0  0  0
  7 30  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 20  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  2  0  0  0  0
 17 28  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
765

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.56
10 -0.85
11 0.54
12 0.28
13 0.28
14 0.28
15 0.28
16 -0.07
17 0.04
18 0.14
19 0.87
2 -0.68
20 0.55
27 0.4
28 0.15
29 0.4
3 -0.68
30 0.4
31 0.4
32 0.4
33 0.4
4 -0.68
5 -0.57
6 0.05
7 -0.53
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 10 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 7 donor
1 9 donor
3 6 8 17 cation
5 1 11 12 13 14 rings
5 6 8 16 17 18 rings
6 7 9 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
6

> <PUBCHEM_CONFORMER_ID>
000002FD00000005

> <PUBCHEM_MMFF94_ENERGY>
54.3852

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.372

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18262806288225830565
10608611 8 18411980256355016514
10871710 139 15674629906265468472
10967382 1 18336265725493054945
11132069 177 18264765630963285065
11640471 11 16806184291986541300
12382932 28 18263362662631684001
12403259 226 18266458706976455047
12553582 1 17686357755389934779
13140716 1 17903359556533287921
13544592 271 18193832875959336475
13764800 53 17968109632915369819
14223421 5 18411135852984207952
16945 1 18335149729564616535
17802600 8 18337389340229460702
18186145 218 18188208685300165303
19049666 15 18340770338701065312
19786989 88 17346881169253854734
20510252 161 18411420570930557945
20715895 44 17605811682893834805
21618674 68 18413102879312764021
22802520 49 18341062842900889826
23114952 82 18130521772630059214
2334 1 18262524817823824283
23557571 272 18194410115232307530
23559900 14 18410015459520864140
2748010 2 18336837492956670019
3286 77 18338515214524852958
350125 39 18119253861356858849
3524813 1 18201154476808041768
5262128 65 17702393840279930988
537710 114 18187370947850351949
7364860 26 18342175544879595034
81228 2 18261683657079049185
9709674 26 18412546509022705167
9925002 15 16257281948245810966

> <PUBCHEM_SHAPE_MULTIPOLES>
357.34
6.11
2.92
1.1
1.97
0.63
0.08
0.99
0.01
-0.33
-0.18
-1.03
0.23
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
779.74

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$