2057
  -OEChem-04232422213D

 33 34  0     0  0  0  0  0  0999 V2000
    5.0343   -1.9573    0.8415 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3286    1.1664   -1.5926 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1285   -0.4929   -1.2521 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1848    1.7769    1.9016 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3176   -1.1455   -0.4102 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0483   -1.2415   -1.6126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4953    0.6048    0.3715 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5484    0.2693    0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1944    1.0020    0.9503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    0.7610    0.9629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585    0.4225    0.3658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1530   -0.4981    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3183    0.9574   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0238    1.3464   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0457   -0.8904    1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.8722    0.3400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5852    0.4856   -0.6765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9305   -0.1370   -0.7103 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    0.9724   -1.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0825   -0.6741   -0.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3127   -1.3619    0.8561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0011   -0.4937   -0.7265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2398    1.4475    1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257   -1.0709    1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9390    1.8632   -0.8012 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    2.2117   -1.0670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -1.4378    1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6686    1.5541   -2.0329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6879   -2.2668    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8647   -2.0699    0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1744    0.6996   -1.7081 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3503    0.1288   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4933   -1.9553    0.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 30  1  0  0  0  0
  2 17  1  0  0  0  0
  2 31  1  0  0  0  0
  3 18  1  0  0  0  0
  3 32  1  0  0  0  0
  4  9  2  0  0  0  0
  5 20  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  3  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  2  3  0  0  0
 10 23  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 12 24  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 14 19  2  0  0  0  0
 14 26  1  0  0  0  0
 15 21  2  0  0  0  0
 15 27  1  0  0  0  0
 16 18  2  0  0  0  0
 17 20  2  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 21 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2057

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.53
10 -0.18
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 0.08
18 0.08
19 -0.15
2 -0.53
20 0.08
21 -0.15
22 0.49
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
33 0.45
4 -0.57
5 -0.53
6 -0.56
7 0.09
8 0.03
9 0.47

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 donor
1 2 donor
1 3 donor
1 4 acceptor
1 5 donor
1 6 acceptor
6 7 12 14 16 18 19 rings
6 8 13 15 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
264

> <PUBCHEM_CONFORMER_ID>
0000080900000001

> <PUBCHEM_MMFF94_ENERGY>
64.7528

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.606

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 16153421770448172780
11796584 16 18408044000417280698
12107183 9 17246658270521190713
12236239 1 18412551990223524200
12596602 18 13902184880973039470
12616971 3 16558749061912367905
13167823 11 18040997358063502403
13583140 156 18188781680744170417
13668630 136 18130514092812120959
13862211 1 17561367274760936782
14528608 73 16805604797655558320
14573314 32 17676206874825524271
14849402 71 13110665174211913906
15183329 4 17894630331424108457
15188451 53 14692561122777412421
15348495 7 12391508693840989479
15788980 27 18410292519155052295
16752209 62 18059858311996753936
17349148 13 17060345140515303235
17834072 33 17821447979924723398
17844677 252 18113625598747171829
17862501 102 15554448504823285769
1813 80 16845584118573835184
18222031 100 17561362872751930184
19377110 9 12535047763577948233
200 152 17346598582466215841
20028762 73 16558745767271662679
20369508 70 18131066061061635168
20645477 70 18131071571203897856
21150785 3 18411141368012444636
21682296 61 17345206514503708382
221357 26 17748824124688130453
22956985 138 17699867128200681622
23402539 116 18336260163901037229
23522609 53 18125471763322616329
23536379 177 17822009791669632753
23559900 14 18114460153779056569
23569914 2 17175129820887216165
29717793 49 18260548909413027958
3004659 81 17967530134901447530
32948 21 18040994020757907625
34797466 226 17967825980110502773
351380 3 17561086907806608502
465052 167 18202008766971869839
542803 24 16805322197677133845
543368 44 15502378954405161455
5924683 9 11455875971978144029
633830 44 15430323559111018024
7495541 125 18341896341502617369
960060 61 17894633651861070346

> <PUBCHEM_SHAPE_MULTIPOLES>
418.42
14.21
1.52
1.42
2.8
0.2
0.2
2.1
-5.2
-0.09
-0.04
-0.37
-0.21
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.36

> <PUBCHEM_SHAPE_VOLUME>
224.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$