5309360
  -OEChem-05072406093D

 31 32  0     0  0  0  0  0  0999 V2000
   -2.7281    0.4844    0.9873 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1133   -0.3885   -0.7527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6374   -1.5661   -1.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936   -0.7890    0.9233 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928    0.1402    1.1587 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5470    0.3375   -0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0987    0.0451   -0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8204    1.8420   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5185   -0.3591    0.3775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1184   -0.5716   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0507   -0.4895    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5752   -1.2125    0.8993 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2835   -0.9889   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4313   -0.1017    0.3719 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6601    1.1601    0.8117 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678    1.7195   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8124    0.7381   -1.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231   -0.0712   -1.5822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6839    2.3159    0.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8465    2.0365   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1405    2.3333   -1.3453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3370   -1.4394    0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -0.1974    0.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    0.0165    1.4015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1421   -1.0184   -1.8619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6719   -2.1127    0.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8673   -1.4574    1.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8679   -0.2998    1.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    1.6349    1.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9909    2.7136   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4256    0.6861   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 28  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  2  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5309360

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.02
10 -0.15
11 0.2
12 0.48
13 0.72
14 -0.04
15 -0.15
16 -0.15
17 -0.01
2 -0.28
25 0.15
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
4 -0.73
5 -0.41
6 0.18
7 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
3 6 8 9 hydrophobe
5 1 5 7 10 11 rings
5 2 14 15 16 17 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>
005103B000000001

> <PUBCHEM_MMFF94_ENERGY>
12.2143

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18201997754965834424
10670039 82 18130797711405091840
11128504 68 17203607111784084888
117890 112 17603863373863715277
11796584 16 10519987062908182709
11858739 19 9367355829170348649
12251169 10 14345794972250366486
12596602 18 14996286911651398285
12633257 1 15574991831859216972
12916748 109 17847063298222514024
13533116 47 16153978046069577784
13675066 3 11025793197683393299
13955234 65 18114739331212372362
1420 369 9079119972756632396
14251732 16 18260269685674400819
14252887 29 13767922382439213280
14341114 328 15430319169997553812
14528608 73 18412539925059068237
15342168 16 17822014263258089526
15885798 251 7997976781807532742
17834072 33 18409164424441001443
17857418 61 10881698922436765937
17959699 21 18337950091402537913
1813 80 9943532946392496298
18186145 218 17346592002075190970
193927 3 9871475369455257340
19784866 240 10807946985085043352
200 152 11384113050939327423
20369508 70 13830128374089156630
20374829 77 12391515278194542101
204376 136 18040997349463245763
20871999 31 17488169577359637039
212847 35 18334290964345292784
21652331 79 18335135388568887333
22079108 93 17967532415022562347
22224240 67 9511168622496547694
22854114 59 17095239224417927658
231179 274 18408321081963791444
23253445 4 13334737972597064062
23366157 5 17699019387792816023
23402539 116 14345788371176023215
23402655 69 18060138760681898288
23559900 14 18196081141089524243
26918003 58 8935002568303331645
3060560 45 17846498132551329622
32948 21 14764635196129913147
34797466 226 18343027709208659645
351380 3 9511468827224697304
42 15 7997972383665686167
4325135 7 18334294310146103823
474 4 18114184172218342196
4990 188 14189571935974489687
5104073 3 17385721336365192785
5374978 207 13912320183663446326
542803 24 18413389822046385099
573450 72 10737279130726418719
59682541 52 17846235345357425004
633830 44 18334287652430018726
960060 61 14620794933527583104
9841814 1 12468649296049038534

> <PUBCHEM_SHAPE_MULTIPOLES>
322.28
12.45
1.49
1.11
3
0.43
0.03
5.64
1.01
-0.43
0.11
-0.32
-0.09
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
679.135

> <PUBCHEM_SHAPE_VOLUME>
184.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$