24832089
 OpenBabel05082101323D

 26 27  0  0  0  0  0  0  0  0999 V2000
    1.1778   -1.4680   -1.7804 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1054   -1.4494    1.7704 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0611   -2.8417   -0.2565 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9148   -2.8820    0.2948 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2059    1.5051    0.6625 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2829    1.4082   -0.6725 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1644    0.1956    0.3023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1746    0.1060   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977    0.0437   -0.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4947   -0.0008    0.8909 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1040    1.3433   -1.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1639    1.3206    1.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8145   -0.7444    1.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.8741   -1.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5585    2.1969   -0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6654    2.1410    0.2912 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5593    1.6303   -2.1785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6295    1.6440    2.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4048   -1.4985    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5204   -0.2066    1.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -1.2229    1.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3327   -1.6502   -0.6752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5150   -0.3788   -1.8623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401   -1.3259   -1.8760 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5072    3.2664   -0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6678    3.2103    0.1384 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24832089

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.05
10 0.05
11 -0.15
12 -0.15
13 0.18
14 0.18
15 -0.01
16 -0.01
17 0.15
18 0.15
2 -0.05
25 0.15
26 0.15
5 -0.28
6 -0.28
7 -0.04
8 -0.04
9 0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 5 acceptor
1 6 acceptor
4 1 2 3 4 hydrophobe
5 5 7 9 11 15 rings
5 6 8 10 12 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
017AE85900000070

>  <PUBCHEM_MMFF94_ENERGY>
-10.5377

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 13584143927109319113
11321824 6 17980192312032133290
12654903 92 17696194699280754423
14251711 518 16893990916876788555
14251745 187 18053107220619171566
14251751 93 17825976959162823148
144361 1 16191131982643831823
14817 1 11034889603525215726
15852999 172 18336253622048439497
15881359 60 17268348744503406863
16945 1 18410569595700285803
17492 54 17694200563250716495
192875 21 18266154245271362350
20905425 154 16462782213349383285
23419403 2 16112826465452549817
2748010 2 17979654637892527830

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.93
3.72
3.19
1.64
0.08
1.15
-0.01
-0.57
-0.01
-0.09
0
-0.03
0.4
0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
650.469

>  <PUBCHEM_SHAPE_VOLUME>
206.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
