22778087
  -OEChem-05112403313D

 45 46  0     0  0  0  0  0  0999 V2000
    2.5543    1.5138    0.1197 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409    2.5374   -1.5563 S   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6092    2.8087    0.0058 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6333   -2.5141    0.4565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1086    2.7272    0.2894 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -3.3290   -0.6586 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3812    0.8209    0.2395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1322   -0.9369    0.7656 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2408    0.2278   -0.0435 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9199    1.0375   -0.4792 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8111   -0.7259    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4253   -1.0480   -0.0226 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6303    0.0767    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0227    0.6330    0.1327 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8995   -1.7357    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8795   -2.3794   -0.1162 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2529    1.3528    0.2216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    1.2182   -0.6387 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320   -3.8124    0.3988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1060    0.1747    0.1817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6595    0.0241    0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7859   -3.9211   -0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6752    1.4449    0.0916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9241   -0.9513    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0625    1.5891    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3116   -0.8072    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8807    0.4631    0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3038    3.5110    0.3807 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7129   -1.4616    0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633   -2.7178    0.3850 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3095   -1.8454   -0.9671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2607   -0.6246    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7785   -4.6110    0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6234   -3.9034    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556    1.7519   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5288   -3.1190   -0.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1496   -3.8239   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3038   -4.8832   -0.9171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0794    2.3519    0.0542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4999   -1.9500    0.3390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9489   -1.6840    0.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9609    0.5757    0.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8526    3.2555    1.2918 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9266    3.3519   -0.5044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0170    4.5649    0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 18  2  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 19  1  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  8 21  2  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 32  1  0  0  0  0
 10 18  1  0  0  0  0
 10 21  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 19 22  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 25  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  2  0  0  0  0
 24 40  1  0  0  0  0
 25 27  2  0  0  0  0
 26 27  1  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 28 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22778087

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.08
10 -0.49
11 -0.18
12 -0.09
13 0.1
14 -0.05
15 0.18
16 0.81
17 0.81
18 0.5
19 0.28
2 -0.38
20 0.09
21 0.54
23 -0.15
24 -0.15
25 0.19
26 -0.15
27 -0.15
28 0.28
3 -0.19
32 0.37
35 0.37
39 0.15
4 -0.43
40 0.15
41 0.15
42 0.15
5 -0.43
6 -0.57
7 -0.57
8 -0.57
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 10 donor
1 2 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 donor
5 1 11 12 13 14 rings
6 20 23 24 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
14

> <PUBCHEM_CONFORMER_ID>
015B90E700000001

> <PUBCHEM_MMFF94_ENERGY>
83.234

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18339360877260653792
10411042 1 17763465016041047854
10493431 412 18338515343183863599
10595046 47 18343300354138784817
10835480 77 18337386055197223013
10906281 52 17822872934157366341
11578080 2 17344611876872226018
12107183 9 17478055952196724705
12236239 1 18131350795955115013
12516196 113 18408604768822844533
12596602 18 18060422400395966449
12788726 201 17131840828261325217
13402501 40 18333733502711216291
1361 2 18408324401561996281
14790565 3 18411140250988930300
15400415 2 18411136918579176521
16992610 120 18189067542201965196
1813 80 16878235164838637373
19427546 62 18410293640262855258
20511986 3 18130212788667535221
21033648 29 18270391806050620712
21197605 99 18338803415737522507
21521721 280 18341337763910150363
22224240 67 18411132580166504328
23559900 14 18410569617924683137
239999 70 18200316498439334774
335352 9 18411421701055687006
338550 245 18335707199556779311
34797466 226 17846789511279792461
350125 39 18336827494768235382
4073 2 18114466763638559115
4093350 32 17418375762495371934
4340502 62 18412544331990860964
5104073 3 18261398798079501531
5486654 2 18411705417430124620
6004065 56 18336542837221005245
621550 34 18261669277491826948
7399639 24 18187356584847030132

> <PUBCHEM_SHAPE_MULTIPOLES>
537.34
16.82
4.34
0.82
11.84
2.83
-0.2
-12.6
3.17
-3.24
-0.6
0.01
-0.12
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
1112.985

> <PUBCHEM_SHAPE_VOLUME>
310.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$