57814955
  -OEChem-04262416023D

 41 41  0     1  0  0  0  0  0999 V2000
    4.4239   -0.7896   -1.2352 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745   -0.9555    0.9275 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2376    0.8545   -0.0784 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2213    1.5889    1.0164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -1.1754   -1.6674 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2014   -0.0822    0.3468 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.5062   -0.2888 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1407    1.2652   -0.1706 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0715    2.1138    0.5200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3159    1.5410    0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -2.4976    0.3402 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5165    1.8763    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0441   -1.2043   -0.4554 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    0.6382    1.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073    1.9133   -0.7215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168   -2.9677    0.3625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0086    2.8251   -1.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802    0.4805    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888    0.1079    1.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3896    1.3832   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0735   -3.3205    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2499   -0.0888   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9518    1.2236   -1.2495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    3.1383    0.1255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    2.2164    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4101   -0.2020    1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8573   -2.3322    1.3800 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2011    0.3398    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    2.6138   -1.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7256   -3.8930    0.9386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630   -2.2100    0.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9960   -3.1480   -0.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6120   -4.4356    0.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1495    2.2821   -1.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    3.2594   -0.7062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2859    3.6332   -1.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4515   -0.5948    1.9103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    1.6784   -1.7150 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4629   -2.3551   -0.2455 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6832   -4.0960   -0.3826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2140   -3.4057    1.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 17  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 20  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57814955

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.34
10 -0.14
11 0.33
12 0.45
13 0.57
14 -0.15
15 -0.15
17 0.06
18 -0.14
19 -0.15
2 -0.34
20 -0.15
21 0.27
22 1.16
26 0.37
28 0.15
29 0.15
3 -0.34
33 0.36
37 0.15
38 0.15
4 -0.57
5 -0.57
6 -0.73
7 -0.9
8 0.36
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 cation
1 7 donor
6 10 14 15 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
6

> <PUBCHEM_CONFORMER_ID>
03722FAB00000001

> <PUBCHEM_MMFF94_ENERGY>
37.3349

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18410294735173930994
107951 10 18338522945450375959
12500047 106 18412537700213514584
12553582 1 17690841580987244183
12592029 89 18265062331883974785
12788726 201 18122644987065928943
13140716 1 18342457079674891185
138480 1 17041760885892999347
14115302 16 18412830165980179472
14251751 93 18335143089792941025
14251757 5 18410017632521407036
14866123 147 18411704313945750907
15415430 112 18410292510502015632
15422964 175 17475225177727210067
16752209 62 18339345466358261355
167882 2 17904193733718742237
17093844 170 18268711606887421590
17859628 97 18264205820546833986
19784866 135 18267305515935287491
20600515 1 18130801031088160352
20645476 183 18260827064607054065
20681677 155 18411698764272757592
20871999 31 18411416245560666204
21634736 98 18044376265038825956
21665056 4 18410008849492309871
23557571 272 18200032975153263200
23559900 14 18202001015516029032
23598291 2 17822016461785804276
23728640 28 18412543215046292971
3759504 43 18336261246074481837
532947 4 17978508629354740591
59755656 215 18340483371131135277
81228 2 18054210305933849721
90525 40 18407759222858281889
9953998 17 18196062523381690938

> <PUBCHEM_SHAPE_MULTIPOLES>
409.23
8.55
3.97
1.12
7.08
3.11
0.07
-1.34
0.45
-4.98
0.37
0.09
-0.14
0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
836.168

> <PUBCHEM_SHAPE_VOLUME>
238.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$