56639553
  -OEChem-04242405243D

 62 65  0     1  0  0  0  0  0999 V2000
   -5.3470   -1.6544   -0.3973 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8547    1.0156    0.1794 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7892    0.9734    2.8399 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9134   -1.3227    0.1256 N   0  0  2  0  0  0  0  0  0  0  0  0
    1.3346   -0.9317   -0.9843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9308    0.3667    1.6585 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4463   -1.3845    0.1809 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1764   -2.8886    0.2609 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3700   -2.3145    1.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4380   -3.4919    0.8689 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4471    0.0017    0.4196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7680   -0.7523   -1.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8783    0.1206   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5082    1.4915    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9321    1.6230   -0.3825 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4591   -0.0247   -0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5375    2.9814   -0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9558   -0.3595   -0.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9408    3.1315   -0.5921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8022    0.1218    0.6041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -1.1630   -1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1769   -0.1702    0.5919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6832   -1.0159   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.4998   -1.4036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2250   -0.1177   -0.4563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1070    0.8476    0.5457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2744    0.6830    1.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806    0.1205   -1.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8481    2.0373    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8063    1.3085   -1.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6899    2.2675   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0785   -0.9159    1.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025   -3.3341   -0.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2990   -3.1019    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2545   -1.9579    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4137   -2.6064    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2243   -4.0270    1.7996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8828   -4.2057    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4013    0.2351    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8600    0.7762   -0.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1185   -1.2085   -1.9610 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9759    0.3206   -1.0868 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5153   -0.6431    0.3591 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8891   -0.0713   -1.1842 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8782    2.2704   -0.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5162    1.6733    1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9801   -1.8006   -1.3693 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5587    0.8229    0.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9189    1.4951   -1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5736    3.0993    1.0630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9047    3.7857   -0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6082    2.3599   -0.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3546    4.1089   -0.3250 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9341    3.0522   -1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3975    0.7483    1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8563   -1.5403   -2.2188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1909   -2.1569   -2.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3836    0.6225    2.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1925   -0.6162   -2.3353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7737    2.7998    1.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4634    1.4823   -2.4771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2556    3.1923   -0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 27  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  5 47  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  6 58  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 17  1  0  0  0  0
 15 48  1  0  0  0  0
 15 49  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
 19 54  1  0  0  0  0
 20 22  1  0  0  0  0
 20 55  1  0  0  0  0
 21 24  2  0  0  0  0
 21 56  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 57  1  0  0  0  0
 25 26  1  0  0  0  0
 25 28  2  0  0  0  0
 26 27  1  0  0  0  0
 26 29  2  0  0  0  0
 28 30  1  0  0  0  0
 28 59  1  0  0  0  0
 29 31  1  0  0  0  0
 29 60  1  0  0  0  0
 30 31  2  0  0  0  0
 30 61  1  0  0  0  0
 31 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56639553

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
11 0.27
12 0.3
16 0.54
18 0.09
2 -0.57
20 -0.15
21 -0.15
22 0.12
23 0.1
24 -0.15
25 0.1
26 0.09
27 0.54
28 -0.15
29 -0.15
3 -0.57
30 -0.15
31 -0.15
4 -0.81
47 0.37
5 -0.73
55 0.15
56 0.15
57 0.15
58 0.37
59 0.15
6 -0.55
60 0.15
61 0.15
62 0.15
7 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 19 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 donor
1 6 donor
4 13 14 15 17 hydrophobe
5 4 7 8 9 10 rings
6 18 20 21 22 23 24 rings
6 25 26 28 29 30 31 rings
7 1 6 22 23 25 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0360404100000001

> <PUBCHEM_MMFF94_ENERGY>
80.6285

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.835

> <PUBCHEM_SHAPE_FINGERPRINT>
10533779 47 15864337032120463760
10670039 82 15123523492829566818
10835480 77 18260828202372428311
11135609 187 18334572447242505906
11181472 205 18199472056175761244
11315181 36 18201721769426676907
11386260 185 14836115598925689402
11524674 6 16950572043726416987
11578821 258 18411135831362860765
12236239 1 18342171129648258279
14251764 18 18060133224041798947
14347424 109 18262795151845572122
14675020 138 15574712483323582010
150020 25 13110954306824564601
15183329 4 17989202612632700163
15276724 80 18337666412801708181
15461852 350 16773790416390761629
1577012 14 17703513199283988771
17093844 174 17603305947675865531
1754911 235 18273216422259659876
1818759 1 10737280235076722424
195137 175 18343584040306461997
2026 5 9799428715332639412
21792965 106 18193000322599301925
23559900 14 17203032029602964275
23576562 1 16772935060110003993
24771293 8 18040433330574248654
3711267 37 18339370755406002956
3986486 107 16200161997946738368
4073 2 18261111884952468682
4169191 19 18272089387895803769
4403749 210 18261960742309975195
4516262 110 18412543220142827804
49967989 163 16987418984285241687
54039377 194 9295294945852051592
5758199 1 18410012178788322410

> <PUBCHEM_SHAPE_MULTIPOLES>
615.13
32.42
3.14
1.5
52.03
0.28
-0.54
-32.26
2.53
7.61
-0.17
-3.2
-0.13
-2.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
1288.625

> <PUBCHEM_SHAPE_VOLUME>
347.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$