3178576
  -OEChem-04262408593D

 59 62  0     0  0  0  0  0  0999 V2000
   -8.8134    1.4961    0.8553 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.8832    3.9191    1.1275 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5748   -2.8708   -1.1417 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2826    5.6187    0.5300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2553    0.1663   -1.7138 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5748   -3.1160    0.9411 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7194   -0.3872   -0.5790 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898   -1.3330   -0.1211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7346   -0.4494    0.4288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4366   -2.2372   -0.9455 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7309   -1.9430   -0.9512 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -4.4681    0.7570 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4322   -1.0684    0.4609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5279    0.4420   -1.4839 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0354   -4.4965   -0.4334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8860   -5.4025    0.4871 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8055   -4.9154    2.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8661   -2.4326   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    1.8394   -0.9625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3233   -0.4386   -0.8071 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7843    2.1433   -0.1365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4539   -1.3122    0.1617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655    2.8310   -1.3109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8996    3.4409    0.3178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9855    4.4115   -0.0233 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056    4.1378   -0.8374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4863    5.2996    1.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760   -0.8713   -0.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1479   -0.2610    0.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2386    0.8342    0.9892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2955   -0.7624   -0.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4768    1.4280    1.2341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5337   -0.1688   -0.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6244    0.9264    0.6199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7499   -2.6572    1.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -0.4976    0.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7999   -1.2050    1.3421 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0521    0.4757   -2.4718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -0.0398   -1.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5457   -4.2818   -1.3880 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8398   -3.7623   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5011   -5.4841   -0.5326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3834   -5.1962   -0.4625 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1329   -5.3240    1.2801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2171   -6.4470    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506   -4.2530    2.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1397   -4.8943    2.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1943   -5.9347    1.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217    1.3962    0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3479   -0.9319    1.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1026   -2.3472    0.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9252    2.5958   -1.9586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1884    4.9054   -1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2991    5.9348    0.8868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3238    5.5195    2.3187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3656    1.2514    1.4851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2569   -1.6144   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5483    2.2807    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4276   -0.5587   -0.7170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2 24  1  0  0  0  0
  2 27  1  0  0  0  0
  3 18  2  0  0  0  0
  4 25  1  0  0  0  0
  4 27  1  0  0  0  0
  5 20  2  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 35  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 28  2  0  0  0  0
 10 11  2  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 19 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 26  2  0  0  0  0
 23 52  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 53  1  0  0  0  0
 27 54  1  0  0  0  0
 27 55  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 33  2  0  0  0  0
 31 57  1  0  0  0  0
 32 34  2  0  0  0  0
 32 58  1  0  0  0  0
 33 34  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3178576

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 -0.42
11 -0.23
12 0.3
13 0.36
14 0.44
18 0.57
19 -0.14
2 -0.36
20 0.57
21 -0.15
22 0.32
23 -0.15
24 0.08
25 0.08
26 -0.15
27 0.56
28 0.46
29 0.05
3 -0.57
30 -0.15
31 -0.15
32 -0.15
33 -0.15
34 0.19
35 0.37
4 -0.36
49 0.15
5 -0.57
52 0.15
53 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 -0.73
7 -0.66
8 0.58
9 -0.71

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 9 11 28 cation
4 12 15 16 17 hydrophobe
5 2 4 24 25 27 rings
5 8 9 10 11 28 rings
6 19 21 23 24 25 26 rings
6 29 30 31 32 33 34 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
0030805000000001

> <PUBCHEM_MMFF94_ENERGY>
80.0764

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.977

> <PUBCHEM_SHAPE_FINGERPRINT>
10721379 63 18340779190855509254
11297750 10 17969775285625581004
11399510 152 18043559250996108339
12107183 9 18339926987972219391
12166972 35 18269836419972307891
12988421 55 17976799197895767052
13008946 170 18409164419850447143
13008946 267 18413107290676869240
13165053 371 18342171138475368912
13533116 47 18260554390144978935
13673619 4 17459476537433208271
13835254 42 17834111949434470090
13955234 65 18408605885377074618
14395042 70 18410572903458399760
14400156 96 18270381863316997849
14565420 104 18268427008994843352
14739800 52 18129940195351143425
15021287 119 18267863892123383463
15347590 135 18042672911628795554
15347591 1 18410854374815297451
15439362 3 18125162882412504932
17980427 26 18268700787753942974
19301679 30 17759803641666718602
19319366 153 18198343051176323139
20511986 3 17988081222579311477
20715895 44 18269840989401396129
20771845 65 18267021665857733170
21315764 268 18336266748281269365
21792938 324 18121196711399239936
21814621 53 17968387775841387089
21987483 16 18263657302928778515
249057 25 18059859412273006475
2748736 6 18199185277627447453
376196 1 17770792509198456108
4058900 60 18194973069776153696
4353968 344 9580199334176108312
4516262 110 18264479758425548765
4760202 170 17975124350520093813
5104073 3 18187085109340135579
5385378 56 18336545009936529820
6058803 2 18200299052646480919
6371380 46 18195536020473575236
6695519 79 17834426740029203347
6697151 62 18046319991059532023
6700243 42 11633651728868373649
79837 15 17615688874897551214
9962374 69 18410003313649561903
9981440 41 17975695313653355339

> <PUBCHEM_SHAPE_MULTIPOLES>
639.07
18.21
8.85
1.34
48.85
2.3
-0.06
0.75
-6.28
-25.78
-3.19
-0.75
-0.05
-1.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1376.384

> <PUBCHEM_SHAPE_VOLUME>
353.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$