2561414
  -OEChem-04232421433D

 32 35  0     0  0  0  0  0  0999 V2000
    3.0414    1.6246   -0.3699 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2065   -0.5339    0.3583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5724   -0.4827   -1.6886 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6261    0.1810    0.3746 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    1.7092   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3128   -0.6697   -0.3679 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1983   -1.5521    0.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7996    0.8039   -0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9978   -0.6931    0.1389 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3414    0.5876   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6038   -0.8577    0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485    0.3372    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5472    0.6098    0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5911   -0.3421    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -0.3420   -0.6730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2793    0.0371    0.5052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3153   -0.5426   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1701    0.0402    1.5989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519    0.2364    1.6608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8051   -0.1508   -1.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2781   -0.7847    0.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4476   -0.9777   -1.4134 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4192   -1.7327    1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0992   -2.5089   -0.2405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0736    1.3381   -1.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2010    1.3316    0.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1094   -1.7853    0.5222 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8448   -0.8414   -1.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5635    0.1867    2.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0296    0.5350    2.5869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4854   -1.0072   -1.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2621    0.7056   -1.5264 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 16  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 19  2  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2561414

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
10 -0.14
11 -0.15
12 -0.05
13 0.81
14 0.08
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.23
20 0.56
27 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
4 -0.36
5 -0.57
7 0.18
8 0.18
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0027158600000001

> <PUBCHEM_MMFF94_ENERGY>
62.1234

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.86

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17703796920438807482
11089746 13 18273497883707812352
11287383 113 16226053318525217684
11315181 36 17275106149604051459
12107183 9 16767630741413941218
12166972 35 18131631218285615137
12236239 1 18060420218119946251
12390115 104 16081918236561774141
12516196 113 18341893004555796776
12596602 18 16773793693440512170
12616971 3 18130798875119299769
12788726 201 17458896042443306820
12916748 109 8646775508309516498
13288520 33 16702301265627344275
13533116 47 18060419080465763970
13668630 136 18343866619111049006
13760787 5 18409737274388933568
14251752 14 18343015550204009325
14386348 63 17458348541454970738
14573314 32 17167859738270659446
15048467 5 14634866444431778159
15183329 4 18337102389591447517
15242439 84 17385443228209993480
15788980 27 17822012029600924974
16079462 125 17313096497311595004
16988056 13 11976246035569061679
17349148 13 17775007902986314749
17834072 33 17632295692116811728
17834072 8 17531246157923218612
17844677 252 15864080887599717964
17857418 61 17988641887266680982
18222031 100 17846780715518981960
18927931 339 16128656375466549325
19489759 90 16415764115454027011
200 152 18341892982769606992
20511986 3 17988911263051396022
20612939 158 18335987557884229724
20645477 56 15647050469579121707
20645477 70 18260545585509683298
21033648 29 17676757755847400324
21033650 10 16914851130936568648
21236236 1 18334857156656748429
21267235 1 18409738352066885898
21641784 216 17895773807034109308
220451 1 17704358766248348078
22061861 79 17967532350719540806
221357 26 18186794773128565900
2215653 11 17822006510356972566
22224240 67 17846210065280191954
2297311 6 16008753498285503911
23175994 123 17822016419242390893
23402539 116 16845570911897195313
23536379 177 18413107251684254377
23557571 272 14907912560693118785
23559900 14 17530966916646324712
26918003 58 17822296799017927632
2871803 45 17968096387742416522
29717793 49 18060143133100959340
300161 21 18341891922471672130
3004659 81 17489588982815578168
34797466 226 16153724110866682982
3545911 37 16081087069499351883
5104073 3 16414914279124033219
5283173 99 17458898237129248308
542803 24 17988927773000653450
559249 180 17775283842304224903
573450 72 17418096494440624963
67856867 119 17274251880778189160
9971528 1 18411132576188450840

> <PUBCHEM_SHAPE_MULTIPOLES>
391.96
15.56
1.22
1.16
2.43
0.24
0.11
-1.69
-2.97
1.76
-0.01
-1.92
-0.08
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.281

> <PUBCHEM_SHAPE_VOLUME>
215.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$