5366546
  -OEChem-04182400103D

 56 55  0     1  0  0  0  0  0999 V2000
   -5.4870    1.3879   -0.8344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9615    1.4439    0.0640 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2631   -0.4552   -0.0979 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2836   -0.4190   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7324    0.8358    0.7479 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932   -1.4608    0.9421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3616    1.9297   -0.1397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -2.7423    0.2388 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2195   -2.4937   -0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    2.3999   -1.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8574    3.1271    0.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6128   -3.7073    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0712   -1.8146   -0.5559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4772    0.9284    0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -2.3989   -0.6571 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5382   -1.7677   -0.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4969   -2.7049    0.3821 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8977   -0.4931   -0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1935    0.1250   -0.1789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1079    2.2076    0.4532 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7953    2.7483   -0.7915 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6716    3.3238    1.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5278   -0.1322   -0.7495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1251   -0.8617   -0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8522    1.2652    1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995    0.5459    1.5674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4545   -1.7345    1.6841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8662   -1.0071    1.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0836   -3.2343   -0.1944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -1.9062   -1.7123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0014   -3.4626   -1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    1.6229   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    2.7236   -0.7265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7517    3.2433   -1.7579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3787    2.8312    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0144    3.7489    0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5386    3.7564    0.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2839   -4.6368    0.7981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3638   -3.9685    2.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7556   -3.2690    1.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0060   -0.7906   -0.1985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3141    0.5768   -0.5430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8927    1.7114    0.7085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1621    0.0601    0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3397   -3.4271   -1.0064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0595   -2.2129    1.1820 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9669   -3.5337    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974   -3.1370   -0.3404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    0.1772   -1.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    1.5806    1.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1065    3.3631   -1.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6690    3.3536   -0.5314 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    1.9312   -1.4427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9429    3.9807    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5239    3.9268    1.7174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1768    2.9074    2.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5366546

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
13 -0.29
14 0.28
15 -0.15
16 -0.14
17 0.14
18 -0.14
19 0.71
2 -0.43
20 0.28
3 -0.57
41 0.15
45 0.15
49 0.15
7 0.28
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 12 hydrophobe
1 17 hydrophobe
1 3 acceptor
3 20 21 22 hydrophobe
3 4 5 6 hydrophobe
3 7 10 11 hydrophobe
3 8 9 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051E31200000002

> <PUBCHEM_MMFF94_ENERGY>
54.3668

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.674

> <PUBCHEM_SHAPE_FINGERPRINT>
12107183 9 18262225626603234690
12596602 18 14780419789442896949
13103583 49 12469220999520069735
133061 13 18115289090899513829
13402501 40 18410575059226045829
14216079 64 8934998162421370345
14251764 38 18269275656040967897
14251764 75 18341342093432811641
14429114 114 18270116799801637713
14739800 52 18187919539380307419
15142526 21 18335422305891673883
1768 210 18199168728785731293
17834072 32 18339927021809387031
17868525 174 18339074892494059354
21302155 148 18263091053464384588
21315764 268 18189332373129999983
21388113 180 18412268306916120815
21401589 2 18408612465630696523
23559900 14 18270685238654587246
2838139 119 18340764858328291447
3246875 12 18409452505757999555
4371632 12 16628250363839317977
437795 96 18335128838776098149
5104073 3 18113891706826906282
7288768 16 18113898299000240755
7808743 9 18337951289518851202

> <PUBCHEM_SHAPE_MULTIPOLES>
435.14
15.59
5.18
1.1
1.99
0.08
-0.11
-17.27
-0.42
0.86
-0.98
-0.09
-0.14
1.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.757

> <PUBCHEM_SHAPE_VOLUME>
268.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$