51191865
  -OEChem-04232410483D

 39 42  0     0  0  0  0  0  0999 V2000
   -1.4451    0.4066    1.4799 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7648    2.0521   -1.5063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9213    0.8501    0.3238 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6588   -1.4083   -0.4408 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4756    1.9089   -0.3218 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195    1.8750   -0.5947 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.4869   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2843    0.8682   -0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9259   -0.8501    0.1556 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1374    1.0129    1.2876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0100    0.0298    0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2377    1.8511    0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8852    0.1383    0.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7795    1.1849    0.7341 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9319    1.3059   -0.5309 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5399    1.4861    0.3933 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2464   -2.2140    0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6390    0.4281   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1810   -1.2695    0.9981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    1.1276    0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2766   -3.1659   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0091   -2.7143   -0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4391   -0.4731   -1.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9809   -2.1708    0.2957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6101   -1.7726   -0.8839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    1.9873    1.2906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1043    0.7177    2.3447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9742    2.9055    0.0474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073   -0.1367    0.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    2.2469    0.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2540   -2.5420    0.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    1.4380   -1.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6952   -1.5930    1.9148 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    0.2451    1.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5069   -4.2245   -0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -3.4121   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9290   -0.1630   -2.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1138   -3.1828    0.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2329   -2.4744   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 20  1  0  0  0  0
  2 15  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4  7  1  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5 14  2  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 12  2  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 18  2  0  0  0  0
 11 19  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 18 23  1  0  0  0  0
 18 32  1  0  0  0  0
 19 24  2  0  0  0  0
 19 33  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51191865

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.08
10 0.32
11 -0.14
12 -0.15
13 -0.15
14 0.2
15 0.54
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 0.44
21 -0.15
22 0.16
23 -0.15
24 -0.15
25 -0.15
28 0.15
29 0.15
3 -0.49
30 0.15
31 0.15
32 0.15
33 0.15
34 0.37
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 -0.62
5 -0.34
6 -0.34
7 0.31
8 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
5 1 5 6 14 20 rings
6 11 18 19 23 24 25 rings
6 4 7 9 17 21 22 rings
6 7 8 9 12 13 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
030D203900000001

> <PUBCHEM_MMFF94_ENERGY>
67.5059

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.629

> <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18342737429158588780
10571361 74 18272926146441974391
10595046 47 18343304768642972569
10638233 991 8430310221705965897
11475781 23 17168407282535301133
11991303 11 13407084729935914601
12107183 9 17623021092240346008
12596602 18 17489592242453013808
12623949 98 18129390315347129718
12645989 146 18050292466689733138
13533116 47 18343302565566959496
14211702 104 18410583907048722579
14251740 57 17917439666226000798
1454969 45 18261119612505482316
14848178 5 18412262827033905123
15119646 104 18341618109848609915
15183329 4 16370718241019376193
15250474 111 18343305890061777815
15361156 5 17969804998083097372
15728490 51 18059289976402081182
17492 89 18198625424265669166
17857418 61 18342176657180886899
19377110 9 17489584562861687920
19958102 18 18040711459650544587
20028762 73 18271805662509945158
20281389 69 9655578513468032827
20567600 247 18343578573272017019
21197605 99 18341053012169570850
21623969 137 18342738528828732311
22061861 79 18113336405914358871
22224240 67 18341046407116063736
22289505 5 8142080958235665842
23559900 14 18339072800681663937
23572383 38 18187089493868787555
25222932 49 17846776338577984092
2838139 119 13262388982466674847
314194 84 18342182202031301473
3663271 9 17989211434131776537
4015057 19 18188218709859927217
4073 2 18333740121408787737
439807 62 18341331197855291799
44880568 143 17240475923571928253
50009960 94 17897991453247036818
5104073 3 18130230354435099001
5326457 24 18412828005901396655
5718773 13 18189893124503920650
6431902 208 18411983581256224731
7495541 125 17632854235122811336

> <PUBCHEM_SHAPE_MULTIPOLES>
492.54
18.82
2.93
1.12
14.86
1.81
0.02
8.66
-1.12
-2.56
-0.32
1.32
-0.19
-0.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
1076.363

> <PUBCHEM_SHAPE_VOLUME>
268.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$