5281643
  -OEChem-08312211383D

 53 56  0     1  0  0  0  0  0999 V2000
   -1.0680    2.4696    0.1414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6231    0.4701    1.2607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1135    1.6028    0.0437 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5357    3.7970    0.6957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1807   -0.5008    0.4959 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1035    4.5391   -1.2315 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9467   -1.7534   -0.1673 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6635    2.0531    1.2589 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2043    2.4313    0.7704 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5725   -1.2353   -1.0982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9810   -3.2482   -2.1117 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4688   -4.9605    0.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7627    1.6571   -0.4065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3094    3.1115   -0.5376 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8749    0.8914    0.5739 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8137    3.1605   -0.8687 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3962    1.0837    0.2298 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2802    4.5867   -0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5808    0.0022    0.7807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7439   -1.2410    0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7508    0.9120    0.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213    0.3671    0.3232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -0.9432   -0.1486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -2.2137    0.2186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810    1.1463    0.3194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2461   -1.4840   -0.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1606   -2.2763   -0.9228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -3.0726    1.2900 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3734    0.6033   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4062   -0.7092   -0.6337 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2060   -3.1973   -0.9927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6524   -3.9935    1.2201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4519   -4.0559    0.0787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7345    1.1725   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8975    3.6273   -1.3049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0856    1.2101    1.6023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6154    2.6673   -1.8295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1889    0.6134   -0.7414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3894    5.1089    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    5.1655   -1.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3538    0.6646    0.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4821    3.7143    0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7070   -0.9378    1.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5365    4.0127   -0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2670   -2.5074   -0.9946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9733   -1.6158   -1.7665 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0077   -3.0358    2.1860 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2806    1.2028   -0.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -4.6564    2.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3231    2.7035    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4136   -2.1514   -1.3840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6538   -3.9398   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4882   -5.4677    0.8516 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 13  1  0  0  0  0
  3 41  1  0  0  0  0
  4 14  1  0  0  0  0
  4 42  1  0  0  0  0
  5 15  1  0  0  0  0
  5 43  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  8 21  2  0  0  0  0
  9 25  1  0  0  0  0
  9 50  1  0  0  0  0
 10 30  1  0  0  0  0
 10 51  1  0  0  0  0
 11 31  1  0  0  0  0
 11 52  1  0  0  0  0
 12 33  1  0  0  0  0
 12 53  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 35  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  2  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 29  1  0  0  0  0
 26 30  1  0  0  0  0
 26 45  1  0  0  0  0
 27 31  1  0  0  0  0
 27 46  1  0  0  0  0
 28 32  2  0  0  0  0
 28 47  1  0  0  0  0
 29 30  2  0  0  0  0
 29 48  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281643

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
46
1 -0.56
10 -0.53
11 -0.53
12 -0.53
13 0.28
14 0.28
15 0.28
16 0.28
17 0.56
18 0.28
19 0.09
2 -0.36
20 0.05
21 0.47
22 0.09
23 0.08
24 0.03
25 0.08
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.68
30 0.08
31 0.08
32 -0.15
33 0.08
4 -0.68
41 0.4
42 0.4
43 0.4
44 0.4
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.68
50 0.45
51 0.45
52 0.45
53 0.45
6 -0.68
7 -0.16
8 -0.57
9 -0.53

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
20
1 1 acceptor
1 10 donor
1 11 donor
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
1 9 donor
6 1 13 14 15 16 17 rings
6 22 23 25 26 29 30 rings
6 24 27 28 31 32 33 rings
6 7 19 20 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
162

> <PUBCHEM_CONFORMER_ID>
0050976B00000001

> <PUBCHEM_MMFF94_ENERGY>
104.7486

> <PUBCHEM_FEATURE_SELFOVERLAP>
101.615

> <PUBCHEM_SHAPE_FINGERPRINT>
10006869 2 18335973191630432171
10050765 1 18411138078758306218
10254770 206 17543629735110429114
10411042 1 18049726522484379307
10688039 33 18122628511688036570
1100329 8 18191865846011046165
11014199 57 18193559101690162847
11115154 58 17485060211102720839
11578080 2 16772653593855117074
12160290 23 18200008716930094571
12422481 6 18057344965791821347
12788726 201 18191291870106976058
13540713 4 18130787898074025568
1361 2 18337097987698836213
13690498 29 18198645374673823918
138480 1 16825304412646788035
13944108 23 17257933693666577220
140371 6 17616249621068240634
14068700 686 18053660567363316456
14508225 48 18194396925319104870
14790565 3 18196095438813983089
15131766 46 15504380113060768694
15463212 79 18262230015331414266
15484559 13 17837767833426351551
17357779 13 17982160420581768986
1813 80 17767144346333510902
19591789 44 18267018367185251353
20101258 96 18119543264584813442
20775438 99 17766234985840219669
21033648 144 18343867719350468664
21033648 29 18339635629996413648
21307412 95 17843144519371973382
21641784 216 18048331221354704092
21703447 108 18196922482976566226
23227448 37 18412825798245716428
23559900 14 18201999920346542688
238 59 17688559707949800469
3298306 158 18050845511872374654
3610482 184 17969243217130771598
38695281 34 18051131393374722297
4058900 60 17977675212157126569
44062 13 18341619213703054494
508706 21 18341040878859799886
59025328 239 17125891581249652975
7164475 11 18193562392178378628

> <PUBCHEM_SHAPE_MULTIPOLES>
608.69
9.74
6.75
1.2
13.19
0.72
0.16
-1.42
2.09
-9.34
1.15
-0.24
0.37
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1341.774

> <PUBCHEM_SHAPE_VOLUME>
322.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
