19360639
  -OEChem-04242403243D

 41 41  0     1  0  0  0  0  0999 V2000
    6.0495    1.6314    1.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -1.4694   -0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197   -1.0740    1.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8670   -0.1767    0.1844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1506   -0.2324   -0.0992 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4949    0.8084   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9651    0.9735    0.0067 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7845   -0.3712    0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -0.6552    0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7146    1.8292   -1.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7458   -1.7216    0.6366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6945    0.1386   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.2003   -0.5604 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4078   -1.9941    0.3522 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3565   -0.1338   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3715   -2.0554    0.2005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8123   -1.6023    0.0648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1059    0.3769    0.0822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0046    1.8562    0.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7658    2.5749   -0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0569    2.4971    0.7541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9475    1.7256   -0.1449 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4405    0.6174   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4597    0.0001    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2739    2.8299   -1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7058    1.3711   -1.9987 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7570    1.9658   -0.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -2.3585    1.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1528    0.9783   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471   -2.8509    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1807    0.4876   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0201   -1.7290    1.1880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3131   -3.1466    0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9905    1.6942    1.5064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1984   -1.8842   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4257   -2.0616    0.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8840    3.6626   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224    2.3147   -1.2502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    2.3038    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0469    3.5745    0.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9513    1.9734    1.0757 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 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>
19360639

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.28
17 0.28
18 0.71
19 -0.12
2 -0.36
20 0.14
21 -0.3
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
34 0.4
4 -0.43
40 0.15
41 0.15
5 -0.57
6 0.06
7 0.28
8 0.42
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 5 acceptor
6 9 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01276B7F00000001

> <PUBCHEM_MMFF94_ENERGY>
53.4028

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.448

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17385441041950405164
10087517 78 18410007762902754333
10906281 52 17677344917385823086
117890 112 18412825789539756554
11991303 11 16558463196677118309
12107183 9 18119521046777546394
12390115 104 18411708685768127796
12596602 18 17676205762882610905
12895837 130 18131633362276168125
13073987 5 18334295387592512779
13167372 99 18408884049450503416
13257819 101 17775003487860311316
13403585 85 18410292540809262883
13785724 45 17905321824323722138
13862211 1 11095899163573253646
14251764 18 17968375748983696959
14466204 15 18408040714682773089
14598715 104 17774144838689780160
14739800 52 18340474608648681232
14790565 3 18335144245339883180
15048467 5 18409166653771562742
15188451 53 15720259274494110273
15209294 21 18335138683109334295
15475509 8 18188789288085956662
15519825 34 16806189755976506081
155225 5 18270403780668101953
18222031 100 11312060937564954174
20281389 69 18413669119210952242
20621476 30 9655576322439281965
21150785 3 10735878405006049770
21315763 191 8430317956931750227
21623969 137 14056996118437960496
21637258 2 7853574578162524475
22393880 68 11671787018346799731
270888 7 18341614751247721713
2838139 119 18131062757825608644
2916195 48 18272086153779986378
293599 30 18341613745840207094
397830 11 11603108339863587934
445580 37 18339372945622480996
465052 167 11746937573259063010
5104073 3 18040714761952894834
559249 180 8862947169790101539
5718773 13 11170212981373713353
59682541 52 16271654373649936636
6327066 14 18339921512062730869
6328613 192 18408325510001532604
636775 72 18196650929343258168
7062679 6 18409732876110281620
7808743 9 18412260644937298283
7970288 3 8646478609968635361

> <PUBCHEM_SHAPE_MULTIPOLES>
402.82
17.41
2.71
0.98
3.31
0.77
0
14.34
2.32
-2.24
0.31
0.84
0.11
-1.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
818.186

> <PUBCHEM_SHAPE_VOLUME>
234.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$