5281852
  -OEChem-04232412093D

 57 57  0     0  0  0  0  0  0999 V2000
   -8.1148    1.3830    0.0508 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7209   -2.9985    1.3340 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1929    1.2170   -0.1271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1560    1.4513   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2279    0.5713   -1.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1763    2.1667    0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839    0.4239   -0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5257    2.3795   -0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6598   -0.1844   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5260    0.4312    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071   -1.0784    0.6441 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4488    1.0930    1.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7314   -1.7589   -0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4931    3.1462    0.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9833   -0.4037   -0.5723 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    2.5760    1.0962 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8045   -3.2734   -0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2430   -1.6142    0.0703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9483    0.6035   -0.5788 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8280   -3.9033   -1.0060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1729    0.4002    0.0573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4676   -1.8176    0.7062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4326   -0.8103    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454    0.5831    0.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5805    2.1782    0.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8694   -0.4130   -1.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3482    1.1853   -1.9529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    0.4860   -1.1324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9996    2.0452   -1.7225 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7650    3.1382    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3166    1.5858    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9224    1.4064   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -0.2021    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9425    1.4162   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3730    2.9469   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3034   -1.1422   -1.6628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8102    0.4603   -2.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2949    0.6117   -0.6159 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4896    0.9223    0.6311 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7334   -1.5629    0.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9872   -1.2611    1.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4884    0.5931    1.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6842    0.9211    2.3661 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4756   -1.5416   -1.3134 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7189   -1.3173   -0.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    4.2297    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0232    3.2099    1.6680 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713   -3.5012    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8215   -3.7201   -0.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894   -2.3982    0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7443    1.5475   -1.0785 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5707   -3.7189   -2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655   -4.9861   -0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -3.4988   -0.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3870   -0.9688    1.1955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7678    2.1493   -0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9458   -3.5784    1.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 56  1  0  0  0  0
  2 22  1  0  0  0  0
  2 57  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 24  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 30  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  1  0  0  0  0
  7 32  1  0  0  0  0
  7 33  1  0  0  0  0
  8 14  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
  9 15  1  0  0  0  0
  9 36  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 16  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 16  2  0  0  0  0
 14 46  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 47  1  0  0  0  0
 17 20  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 22  1  0  0  0  0
 18 50  1  0  0  0  0
 19 21  2  0  0  0  0
 19 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 20 54  1  0  0  0  0
 21 23  1  0  0  0  0
 22 23  2  0  0  0  0
 23 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5281852

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
112
76
100
118
120
2
6
81
108
80
91
61
32
12
38
49
47
78
31
11
23
39
85
104
115
21
111
116
41
33
5
58
93
90
64
87
67
79
57
65
37
55
40
19
35
7
94
28
27
34
26
92
44
117
45
75
97
3
107
89
42
25
88
30
16
114
84
77
105
106
86
59
43
102
98
103
29
70
99
101
68
73
110
18
9
52
66
36
83
54
69
15
10
50
17
119
13
22
109
71
72
53
4
56
121
20
63
48
82
46
60
24
96
74
51
62
95
14
113

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.53
12 0.14
14 -0.29
15 -0.14
16 -0.29
18 -0.15
19 -0.15
2 -0.53
21 0.08
22 0.08
23 -0.15
46 0.15
47 0.15
50 0.15
51 0.15
55 0.15
56 0.45
57 0.45
8 0.14
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 20 hydrophobe
3 10 12 16 hydrophobe
3 11 13 17 hydrophobe
6 15 18 19 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
10

> <PUBCHEM_CONFORMER_ID>
0050983C00000001

> <PUBCHEM_MMFF94_ENERGY>
22.3462

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.458

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18187363251469794602
11463208 1 18189344622356818410
117089 54 18127135178866425822
11761917 87 18410303488449227410
12717326 25 18187097148112231451
13533116 47 18342450487596462920
14040222 275 16733273399674765252
14344974 204 18046069526063794251
14347424 109 17988637524118517896
14565420 104 11527948950836859468
14598715 104 12535355579573345659
15352257 5 17821723974749998675
19841028 212 18408882915827187578
20165401 70 18343295994626264630
20554085 129 14476960090767513772
20609170 94 8140641680019059513
21095086 4 18269838615471132054
21130935 74 18269552900200526859
21150785 3 12107784103344582636
21344244 181 18187364342307007810
21585481 151 18334013912573214290
21585482 310 18410577263082410822
21792965 39 18335432253474008955
22864921 267 18201715138070940824
445580 167 12107784103338983340
57634706 306 9799688195533530452
9831232 110 18040990731477292062

> <PUBCHEM_SHAPE_MULTIPOLES>
461.59
32.69
4.07
1.12
3.39
2.31
-0.06
26.94
-4.43
11.4
-0.12
0.03
0.13
3.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
896.477

> <PUBCHEM_SHAPE_VOLUME>
279.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$