4108938
  -OEChem-05211315023D

 48 50  0     1  0  0  0  0  0999 V2000
   -1.9027    3.2015    0.9586 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9083   -0.4090    0.4207 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1491   -0.7309   -1.1683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7463   -1.4858   -1.4296 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4315    1.2198   -1.0582 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5826    3.2304   -0.0543 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5657    0.6003   -1.7255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7743    1.1895   -0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0700    0.7441    0.2269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2773    0.4441   -0.8372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5486    2.5110    0.1767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4263   -1.4490    1.2570 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7891    1.7414    0.8479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403   -0.5516   -0.9144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665    0.1230   -3.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5136    2.5551   -0.6570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -0.5633    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -1.1314    2.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8147   -2.7759    0.8279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1636    1.7060    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6602    0.2109    3.1588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842   -1.5404    1.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3652   -0.8409   -1.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0430   -2.8053    0.8317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9242   -2.1057   -1.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7629   -3.0879   -0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3706    1.3384   -1.8252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5177   -1.4862    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0609   -0.1230   -3.6977 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5512   -0.7816   -3.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6219    0.9009   -3.6593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4734    3.0402   -0.8926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0042   -1.0992    2.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4817   -1.9203    3.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7480   -2.6707    0.6007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2989   -3.2114   -0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9216   -3.5239    1.6217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    2.6619    1.8398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8871    1.4589    0.6181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2400    0.9480    2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2292    1.0367    2.5840 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7476    0.2356    3.0364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4335    0.3851    4.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9247   -1.3361    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4992   -0.0864   -1.8942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9171   -3.5702    1.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4846   -2.3260   -2.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1978   -4.0727   -0.4720 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4 14  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  2  0  0  0  0
  9 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 28  1  0  0  0  0
 13 20  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
 16 32  1  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4108938

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
69
25
49
82
27
89
71
91
26
84
20
85
72
29
54
33
40
81
78
64
9
61
30
70
88
79
80
14
52
59
48
6
31
86
8
53
90
37
34
67
16
7
35
45
66
5
19
2
22
11
68
75
74
76
10
1
38
44
87
51
17
13
62
32
58
4
83
43
65
60
12
42
77
36
57
24
41
73
23
46
21
18
50
39
28
55
56
47
15
63

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.08
10 0.72
11 0.17
12 0.28
13 -0.14
14 0.66
16 0.45
17 0.05
2 -0.43
20 0.18
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
3 -0.57
32 0.06
4 -0.57
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
5 -0.42
6 -0.58
7 0.36
8 -0.09
9 -0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 21 hydrophobe
1 3 acceptor
1 4 acceptor
5 1 8 9 11 13 rings
6 17 22 23 24 25 26 rings
6 5 6 8 10 11 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
003EB28A00000003

> <PUBCHEM_MMFF94_ENERGY>
62.5176

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.528

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16916230931818981316
114674 6 16749602547559565075
11578080 2 16415485973778049081
11582403 64 16763627385122823556
12363563 72 18270685384593259271
12403259 327 17628343884154751098
12553582 1 18261959552566227018
12788726 201 18340225019847129921
13083527 12 17912902148999059725
13140716 1 18200613469948056369
133893 2 17095245847378713456
13583140 156 16702017535260313710
14022347 108 17980797893883786597
14081887 123 18270383997815640754
14178342 30 18343017744652644783
14251757 17 12829488087061562874
14705955 166 17272284643980489960
14787075 74 18189629413611848268
17349148 13 18341889633227970309
20600515 1 18269536296063410193
20626108 58 17169244087998322634
21315764 21 16660628649200022119
21421861 104 18265622172291526033
21452121 199 18269832193555735033
23184049 29 18340494455735052261
23419403 2 17466735672181620444
23557571 272 17918277545414567401
23559900 14 17988088798489905196
23728640 28 18268442235033384731
238 59 15936413394078420714
392239 28 18189035582880317088
49207404 50 17060041645468171528
58807428 26 17620488904329993569
6287921 2 9366530109102281203

> <PUBCHEM_SHAPE_MULTIPOLES>
511.35
7.91
3.87
2.47
0.22
0.6
-0.33
-4.94
-1.9
2.83
-0.76
-3.27
-0.33
-1.89

> <PUBCHEM_SHAPE_SELFOVERLAP>
1088.688

> <PUBCHEM_SHAPE_VOLUME>
288

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$