6450452
 OpenBabel05082101313D

 49 48  0  0  0  0  0  0  0  0999 V2000
    0.8730    2.1941   -0.8095 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4612    2.2510    1.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1461   -0.0771    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8966   -1.2020   -0.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4911    1.2897   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320   -2.5692    0.3965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340    2.4320    0.6113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3003   -3.6872   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0745   -1.5546   -1.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2310    2.2938    0.5096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8037   -0.0657   -1.7641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0736   -1.9607   -0.6167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5153    2.0278   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8241    0.5646   -1.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6013   -1.5966    0.7637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7502    0.7253   -2.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1389   -0.7056    1.6181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    0.1118    1.3594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5113   -0.4714    2.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4010   -0.0835    1.6006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0697   -0.2648    0.4592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573   -1.1822   -1.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9771   -1.0382   -0.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676    1.4717    0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2728    1.2825   -1.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4564   -2.7473    0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7517   -2.5901    1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9979    2.4732    1.6746 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0180    3.3948    0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798   -3.5562   -0.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796   -3.7140   -1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0236   -4.6556    0.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -1.9003   -2.6847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1267   -2.0847   -1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2025   -3.0498   -0.6502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0569   -1.5407   -0.8450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7016    2.4938   -2.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1291    2.5475   -0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1954   -0.0575   -0.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -2.1318    1.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5558    0.5120   -3.6866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    1.8067   -2.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7852    0.4406   -2.4110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1548   -0.1508    2.0790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1447    1.1773    1.4731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -0.0194    0.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076    0.5761    3.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2256   -0.7039    3.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6221   -1.0902    3.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 10  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 11 14  2  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6450452

>  <PUBCHEM_CONFORMER_RMSD>
1.2

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
106
30
9
35
65
10
110
72
80
98
59
49
68
57
44
32
105
31
107
6
85
128
26
114
97
22
91
3
33
23
95
119
117
14
88
77
27
96
94
50
81
61
100
78
40
124
120
42
89
69
121
99
76
87
109
60
13
62
41
48
43
103
52
7
86
82
101
38
118
53
4
20
102
73
19
75
47
29
122
115
46
21
90
83
64
112
111
16
51
56
17
12
93
116
5
25
113
108
55
123
39
45
84
67
74
18
92
66
125
104
2
34
36
15
63
79
58
24
71
37
70
54
11
126
28
127
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.28
12 0.14
13 0.42
14 -0.29
15 -0.29
16 0.14
17 -0.28
18 0.14
19 0.14
2 -0.57
39 0.15
40 0.15
7 0.06
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 17 18 19 hydrophobe
4 9 11 12 15 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00626D140000001E

>  <PUBCHEM_MMFF94_ENERGY>
12.3434

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.456

>  <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 17904501618618531297
12553582 1 18271525287255248294
12596599 1 18060700615171149022
12596602 18 17273413004992873088
13533116 47 18199186377080689175
13583140 156 17844254153625437217
14251764 30 16298970717649768363
14957384 54 16271655588667037624
15635459 17 18189037858606367134
173720 79 17132119039917172639
19766037 51 14996838974210429113
21427221 339 17845675705821293034
21591331 117 18127155012513429614
23557571 272 17240479234622655388
3737641 26 18411430505479869062
445580 2 18262521369175919657
445580 42 17615968812339702482
4921388 177 16515953822342350461
539174 4 18129948995422446039
7097593 13 18130513053503862073
7987 15 18113340825229971458

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
8.5
3.64
2.38
4.22
1
-0.28
5.97
-1.71
4.86
0.1
-3.68
-0.11
0.94

>  <PUBCHEM_SHAPE_SELFOVERLAP>
711.628

>  <PUBCHEM_SHAPE_VOLUME>
236.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
