131779644
  -OEChem-10121907423D

 49 48  0     0  0  0  0  0  0999 V2000
    4.5496    0.0097    0.4115 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5295   -0.3996   -1.6164 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6520   -2.0447    0.9065 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2879    2.2023    0.3982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1501   -0.1176   -0.4916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4229   -0.0706    0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8644   -0.0054    0.3348 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7119   -0.1777   -0.4679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -0.1281   -0.5012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0279   -0.2011    0.3322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3387    0.0010    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9388   -0.1609   -0.4560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2109   -0.3706   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2226    1.0600    1.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2054   -0.0032    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -0.1692   -0.4161 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8336   -0.0876   -0.2134 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2472    1.2967   -0.6998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -0.6335    0.8141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1751    0.6943   -1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1321   -1.0578   -1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4264    0.8675    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991   -0.8862    1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8654   -0.7879    1.1039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    0.9564    0.8625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7389    0.6570   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6561   -1.0932   -1.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801    0.6497   -1.2743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -1.0966   -1.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0101   -1.0656    1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592   -0.7598    1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3350    0.9805    0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9468    0.5801   -1.2654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9406   -1.1471   -0.9370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1765    1.9623    0.5555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4573    1.1397    1.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1954    1.0446    1.6778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2825    0.4711   -1.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1537   -0.4331   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1084   -1.2899   -1.2121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2190    0.9946    0.8386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2092   -0.7543    1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7994   -0.7816   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2349    1.2703   -1.1710 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8509   -0.4459    0.5100 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -0.2065    1.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.6863   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5534    3.0679    0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2925   -2.3637    1.5650 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 49  1  0  0  0  0
  4 18  1  0  0  0  0
  4 48  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 15  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 47  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
131779644

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
15 0.06
16 0.66
17 0.28
18 0.28
19 0.28
2 -0.57
3 -0.68
4 -0.68
48 0.4
49 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
3 10 13 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
07DACC3C00000001

> <PUBCHEM_MMFF94_ENERGY>
15.0445

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.447

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18413387640314054275
11315181 36 18342178887218336507
11638347 137 18259985946453827418
12091667 2 16805322198600176519
14123256 10 15339120139186810279
14251764 18 18273497875450044001
14251764 46 17775286067271143078
14729087 3 16773798066054543729
15716309 27 18408321094938507143
20281389 69 18408602560887667124
20621476 8 15554450686777526453
21150785 3 17703792531214371653
21267235 1 15791734083259275871
21315763 28 18334574620511411413
22224240 67 18113336427516062283
23521765 1 18341894095841187911
246663 6 16225768497705796867
28498 318 17095240298339301079
33684 2 16271928207320657935
5283156 175 18113617863510707627
59682541 35 18187368766138763113
67123 10 18202002153639807071
8209 1 14779266410577926287

> <PUBCHEM_SHAPE_MULTIPOLES>
367.53
30.74
1.16
1.01
32.46
0.27
0.06
1.45
-3.31
-2.46
-0.23
-0.2
-0.05
-1.46

> <PUBCHEM_SHAPE_SELFOVERLAP>
680.698

> <PUBCHEM_SHAPE_VOLUME>
231

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$