11587850
  -OEChem-10091909533D

 40 42  0     0  0  0  0  0  0999 V2000
   -1.9519    1.6682    1.5342 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    1.6690    1.5125 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -1.1965   -1.2661 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2354   -1.1859   -1.2549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9403   -0.1059    0.3674 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9480   -0.1007    0.3761 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4988   -1.2386    1.1568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.2332    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.7728    0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2094   -1.7659    0.6347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009   -1.2699    1.1236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2053   -2.7626   -0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106   -2.7601   -0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6279    1.2004    0.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    1.2053    0.6282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7394   -0.2069   -0.7391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7534   -0.1974   -0.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    2.0017   -0.4153 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2851    2.0086   -0.4152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0032   -3.2585   -0.8331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471    1.1658   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9560    1.1756   -1.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949    3.4773   -0.4837 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    3.4831   -0.4908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2677   -2.0199    1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3852   -0.9261    2.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3870   -0.9217    2.2027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2713   -2.0128    1.1325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0025   -0.4972    1.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389   -3.1601   -0.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1443   -3.1571   -0.7327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0042   -4.0331   -1.5944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5363    1.4197   -2.0901 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505    1.4312   -2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579    3.8763   -1.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959    3.9303    0.4284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1515    3.7887   -0.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5643    3.9435    0.4231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1309    3.7843   -0.6129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7432    3.8838   -1.3371 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 20  2  0  0  0  0
 12 30  1  0  0  0  0
 13 20  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 16 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  2  0  0  0  0
 19 24  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11587850

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
71
59
9
115
95
8
80
40
116
34
101
78
32
41
30
63
54
42
113
27
122
47
105
86
61
5
68
81
97
114
118
94
79
58
7
83
69
46
88
39
121
56
55
77
119
85
26
51
100
90
60
6
82
35
104
75
123
11
70
25
109
10
18
49
98
31
87
44
74
19
96
102
120
29
117
28
22
73
99
111
24
45
14
93
89
2
92
91
23
76
50
107
124
84
4
21
108
125
110
3
106
36
17
20
72
15
112
66
38
67
16
48
126
37
103
12
65
33
52
43
53
57
13
62
64

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 0.62
15 0.62
16 0.62
17 0.62
18 -0.12
19 -0.12
2 -0.57
20 -0.15
21 -0.14
22 -0.14
23 0.14
24 0.14
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.57
5 -0.42
6 -0.42
7 0.44
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
5 5 14 16 18 21 rings
5 6 15 17 19 22 rings
6 9 10 11 12 13 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00B0D10A00000001

> <PUBCHEM_MMFF94_ENERGY>
30.313

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.524

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18191021411683890601
10764073 3 17911763992109961272
10871710 139 17686906424264964053
11221954 11 18261396585733590987
11370993 70 18336260223429342036
12156800 1 15302718757696874253
12403260 363 18336811027320745347
12633257 1 17752193998777453385
13122387 1 18334859458389973397
13583140 156 17749391429712237339
14466204 15 18335696105962033322
15210252 30 17036709742280653868
17134986 127 18410011039894268054
17492 54 18121196922253434135
17980427 23 17976786858159047307
20567600 299 18123458397985040492
20764821 26 17108181305074327172
20775438 99 16910274048545205695
21095088 737 18266455584725063573
21860390 5 17907568138788001959
21864079 5 18335134301941693595
221357 26 18342181084891242477
22393880 68 18342170016744871964
22749437 52 18334855030288850808
22907989 373 18263372554236843749
238 59 18411132519883942440
26353 1 16620368106498038686
4280585 95 17408530541743494414
474 4 18192147097327782179
54672768 99 18336268933870879884
9981440 41 18261946431562860571

> <PUBCHEM_SHAPE_MULTIPOLES>
460.47
8.52
4.21
1.36
0.02
0.97
0.12
5.1
-2.96
0
-0.72
-0.01
-0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
1007.66

> <PUBCHEM_SHAPE_VOLUME>
251.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$