72678404
  -OEChem-04242409473D

 64 69  0     1  0  0  0  0  0999 V2000
    6.9034    0.1989   -1.5437 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9318   -3.8402    0.5195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5338    0.3179   -2.2224 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3404    6.2426    0.6631 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9056   -1.3646    0.6161 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0924   -1.6906   -0.3477 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5289    2.0004   -0.3809 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0813   -0.5770   -0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672   -0.5255   -0.5578 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6623   -0.9250    1.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6931   -1.7096   -0.8187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7126    0.7599   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9040   -0.4859   -0.6717 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0601    0.7175   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422    2.1021    0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0662   -2.7556    0.7786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0806   -0.8454    1.3055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6087   -2.8212    0.3141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5061    2.8645   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4122   -0.5380   -2.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7095   -4.0644    1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1752   -2.7563   -0.3062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0280   -3.6030    0.6575 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8365    2.7736    0.5091 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3578   -1.2470    0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360    4.2541    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8193    4.1629    0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3495    4.8912    0.4865 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0532   -0.3196   -0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8454   -2.5467    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2362   -0.6917   -0.7979 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283   -2.9189    0.1152 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7237   -1.9914   -0.6605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    6.9319    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7834   -1.0061   -1.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    0.4679   -0.5911 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1423   -1.7221    1.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7707   -0.0722    1.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065   -1.5555   -1.9045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2318   -2.6855   -0.6352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7537   -0.4247    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2036   -1.9521    1.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1095   -1.2566    2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0520    0.2449    1.4395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4877    2.2761   -0.5441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7285   -1.5472   -2.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6488   -0.2149   -2.8283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7360   -4.1750    2.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3089   -4.9852    0.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9076   -3.2854   -1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6152   -1.7892   -0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6322   -4.3874    0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6622   -3.0076    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    2.2350    0.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    4.7621   -0.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7343    4.6706    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8431    0.2684   -3.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6850    0.6962   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3128   -3.2784    1.3558 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4079   -3.9309    0.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6446   -2.2810   -1.1580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3793    7.9954    0.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377    6.6221    1.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9077    6.8384   -0.5914 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 18  2  0  0  0  0
  3 20  1  0  0  0  0
  3 57  1  0  0  0  0
  4 28  1  0  0  0  0
  4 34  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 13 41  1  0  0  0  0
 15 19  2  0  0  0  0
 15 24  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 42  1  0  0  0  0
 17 25  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 26  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 24 27  2  0  0  0  0
 24 54  1  0  0  0  0
 25 29  2  0  0  0  0
 25 30  1  0  0  0  0
 26 28  2  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
 27 56  1  0  0  0  0
 29 31  1  0  0  0  0
 29 58  1  0  0  0  0
 30 32  2  0  0  0  0
 30 59  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 60  1  0  0  0  0
 33 61  1  0  0  0  0
 34 62  1  0  0  0  0
 34 63  1  0  0  0  0
 34 64  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72678404

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.19
10 0.21
11 0.3
12 -0.16
13 0.48
14 -0.33
16 0.05
17 0.41
18 0.58
19 -0.15
2 -0.57
20 0.28
24 -0.15
25 -0.14
26 -0.15
27 -0.15
28 0.08
29 -0.15
3 -0.68
30 -0.15
31 0.19
32 -0.15
33 -0.15
34 0.28
4 -0.36
45 0.27
5 -0.69
54 0.15
55 0.15
56 0.15
57 0.4
58 0.15
59 0.15
6 -0.66
60 0.15
61 0.15
7 0.03
8 0.16
9 0.21

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 7 cation
1 7 donor
4 16 21 22 23 rings
4 5 8 9 10 rings
5 7 12 14 15 19 rings
6 15 19 24 26 27 28 rings
6 25 29 30 31 32 33 rings
6 6 8 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0454FC0400000001

> <PUBCHEM_MMFF94_ENERGY>
98.5059

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.157

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18411139177104675035
10622 236 17269177755213581359
1100329 8 18410289190930353561
11297750 10 18116426124284006439
11763715 3 18336847354507088726
12107183 9 18269288988305764283
12293681 160 17976508669560279357
12788726 201 18122324814376112419
13140716 1 18411415107769093577
13540713 4 17899676128625129943
13785724 45 18340493386293256091
13911987 19 17974554807201562293
14068700 686 18271517621076137538
14363568 33 18121783004183176147
14713325 29 18269558239035254146
14790565 3 17474108700772808600
14955137 171 18339924925960402663
15064981 194 18190476973657181308
15198563 99 18411987940025317708
15324884 4 17983823874431735249
15420108 30 10499564725581586557
15876981 60 18335428928678127068
15968369 26 17903896092264278556
16994733 274 14418396794574913943
17980427 26 17405425984561662517
20101258 96 18411141346046848345
21049683 271 18044102481868676910
21120745 212 18409738339382716840
21133410 32 16154855594046544282
21716022 299 18043266827515432788
21796203 349 17976292271601522843
23559900 14 18336814385889991390
24771750 20 17540819829437847460
3418910 222 18337675313134670056
3534868 343 18262815050756031142
4058900 60 17333373394224658776
437815 12 18336826502542015619
497634 4 17968095292178285590
5171179 24 18192705868557761667
563151 97 17544749037345586005
6058803 2 18042970866373472850
613672 6 18195499658414770648
6673363 416 18339096977521870412
6700243 42 17842873021276821694
77188 2 18338800133980756833
9896288 288 17976830787384997393
9981440 41 17688877427680982896

> <PUBCHEM_SHAPE_MULTIPOLES>
659.88
13.16
8.5
1.27
19.41
17.51
-0.42
-19.93
-2.57
-8.79
3.32
-0.57
-0.41
1.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
1448.783

> <PUBCHEM_SHAPE_VOLUME>
361.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$