5357
  -OEChem-04232405433D

 50 51  0     1  0  0  0  0  0999 V2000
   -4.2581   -1.2052   -0.4867 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605    1.9796   -1.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5839    3.3064    0.4867 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6100   -0.6695   -0.5551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7431   -2.0102   -1.5859 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6295   -0.9133   -0.1837 N   0  0  2  0  0  0  0  0  0  0  0  0
    0.9696   -0.3164   -0.7596 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2408   -0.5283    0.1041 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8285   -1.5374    1.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -1.9679    1.8464 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2222   -1.1955    1.1260 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3292   -0.5955   -1.1146 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3774    0.1141   -0.8983 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8233   -0.2901   -1.0985 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4347    0.9693   -0.7713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    1.0951   -0.3512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8291    0.0283   -0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1657    0.1270   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207    2.2557    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6301    1.2902    0.4128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7576    2.3544    0.6412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1369   -2.1979    0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0322   -3.4144    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1069    3.3213    1.7339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2041    0.4786    0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -1.0868    1.9037 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3320   -2.4186    0.7533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2697   -3.0481    1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.7522    2.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -1.8000    1.0606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4479   -0.2746    1.6793 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473   -1.5936   -1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6462    0.1206   -1.8800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3404    1.0786   -0.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9343    0.2674   -1.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4184   -1.0988   -0.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3169    0.4219   -1.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9038   -1.2819   -1.5565 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3898   -0.2907   -0.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4915   -0.8720   -1.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6652    1.3865    0.7282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0916   -2.5015    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4207   -1.5699    1.8337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1262    3.2570    1.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9449   -4.0091    1.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0816   -3.1269    0.7873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7624   -4.0526    0.0596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    2.4156    1.8590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7737    4.1878    1.7455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6035    3.4157    2.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 15  2  0  0  0  0
  3 19  1  0  0  0  0
  3 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5357

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.2
11 0.27
12 0.3
13 0.27
15 0.54
16 0.09
17 -0.15
18 -0.01
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 0.11
24 0.28
3 -0.36
36 0.37
4 -0.65
40 0.15
41 0.15
44 0.15
5 -0.65
6 -0.81
7 -0.73
8 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 7 donor
5 6 8 9 10 11 rings
6 16 17 18 19 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
000014ED00000001

> <PUBCHEM_MMFF94_ENERGY>
46.4552

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.624

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17842830028680847122
10366900 7 17559379276160185536
10906281 52 17915184520770357381
11056379 131 18269844107768699092
11265709 11 18413107273280689613
11370993 144 16271375088716299255
11578080 2 18115283645049826549
12236239 1 18114745936502158212
12293681 25 17318743743882719563
12553582 1 18058179482590610455
12596602 18 18334860498615376276
12788726 201 18410576171490667874
13140716 1 18341619217813372985
13631057 29 18261397775418738178
13782708 43 17131554943007459446
14081887 123 18057034722886102704
14341114 328 18336550391962925488
14787075 74 18335142012051691580
14844126 61 18341603790253909595
15021287 119 12823294585729330306
15250474 111 18041834009372244130
15927050 60 17478610565344505908
17138139 8 17895755235110191778
18222031 100 18130494310181887790
18927931 339 18273779345862834023
19377110 9 18260540096852176546
20511986 3 17968648324724717540
20567600 70 18263082265702593435
20775530 9 18189048866903238055
21033648 29 16486681472741620458
21054139 6 17967537887391379726
21065198 48 18189053110409567078
21796203 349 17981357734412682987
2297311 6 18060426781162531084
23366157 5 18264771154603256405
23557571 272 17774448182843356804
23559900 14 18188765184487189885
25147074 1 18337972150412956573
2838139 119 9727636068482490267
335352 9 18413387623688222989
339767 52 18335411362014316615
4015057 19 15936705838554703772
439807 62 17604716702562375515
5104073 3 18342740732009974257
5283173 99 11026096676395084686
5486654 36 18336276721041797851
57724786 102 14117224114533985722

> <PUBCHEM_SHAPE_MULTIPOLES>
464.32
13.7
3.55
1.47
11.39
1.15
0.3
-10.71
-0.98
-4.26
1.88
0.92
-0.21
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
944.398

> <PUBCHEM_SHAPE_VOLUME>
272.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$