131751104
  -OEChem-09042103173D

 33 33  0     0  0  0  0  0  0999 V2000
    1.2789   -0.1761    0.4926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1198    2.2227    0.4640 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6491    1.0184    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111    0.2946   -1.6240 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6429   -1.4851    0.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0766   -0.1488    0.3987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5347   -2.2940    0.3801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5819   -1.4260    0.3268 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9948   -1.8903    0.5635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9728   -1.1337   -0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7467    1.1756    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -1.5271   -1.5431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5451    0.2515   -0.0312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0881   -1.2055    0.0864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7988    1.3548    0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.0984   -0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1862    1.2308    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3833    1.2886    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6258    2.3512   -0.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5229   -3.3748    0.3479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6212   -1.7091    0.2448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1925   -2.8559    1.0251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0792   -1.2447    0.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7096   -1.8324    0.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5554   -1.4709   -2.1730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2889   -2.5562   -1.5783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8947   -0.8786   -1.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6236    0.3540   -0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0895   -1.5962    0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2754    2.3285    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2213    2.9859    0.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5997    2.7308   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    2.3739   -1.4078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  2  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 17 18  3  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131751104

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.28
10 0.14
11 0.76
13 -0.29
14 -0.14
15 -0.09
16 0.71
17 -0.1
18 -0.06
19 0.28
2 -0.57
20 0.15
21 0.15
22 0.15
28 0.15
29 0.15
3 -0.43
30 0.15
4 -0.57
5 0.09
6 0.05
7 -0.15
8 -0.15
9 -0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 4 acceptor
5 1 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
07DA5CC000000001

> <PUBCHEM_MMFF94_ENERGY>
26.0438

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 17967533441356241771
12403260 363 18263926545162844200
12616971 3 18262798454495633019
13583140 156 15574723512013646593
14251757 5 17845934151505661855
14251758 9 8790895094104816441
14251764 18 18187079543463329378
14251764 38 14707215413589037575
14528608 73 18409451383827140108
14767858 380 18338515364806380477
14787075 74 18410009944566454793
14790565 3 18412266133926465129
15196674 1 18410292489132557291
17834072 33 18411699872495151801
21709351 56 18115866291543080702
23402539 116 18339919329322597359
23559900 14 18049155566854031427
238078 22 18060137644217112049
329604 57 18188778361378567979
34797466 226 17775010089446772749
4325135 7 18411698781489114749
474 4 17603878814276178590
4990 188 17846219916821741612
5312544 6 18334576815519417594
5312625 73 18342175617456260841
537710 114 18409733919771718144
6034566 193 16664329785854188164
6913067 236 17894898655274548389
7495541 125 17774994687646277930

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
12.19
2.53
0.95
6.13
0.17
0.36
1.98
2.86
-1.08
-0.13
0.07
-0.17
-1.43

> <PUBCHEM_SHAPE_SELFOVERLAP>
753.08

> <PUBCHEM_SHAPE_VOLUME>
211.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$