44256573
 OpenBabel05082101323D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -6.1038    0.9188    0.7809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5297   -0.5046   -0.1648 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2173   -1.0828    0.4013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9894   -0.2126    0.1190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7720    0.9744    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.7372   -1.6790 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2608   -0.8795    0.6187 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3442   -1.2417   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5154   -1.9158    0.5940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5520   -0.9306    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5017   -1.0322   -1.5768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2197    1.3852    0.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1806   -0.0875    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0814    1.2438   -0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7382    2.0266   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2458    2.0756    0.8357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3440   -1.0983    0.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3308   -1.1866    1.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0623   -2.0975    0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235    0.0244   -0.9451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0816    0.7458    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4669    1.1864    1.2036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    1.6336   -0.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8308   -0.1532   -2.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4345   -1.7944   -1.9203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5675   -0.4499   -2.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2712   -1.0744    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9978   -2.6237   -0.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1462   -2.5319    1.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3542   -1.5090    1.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1087   -0.3389    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0303   -0.0997   -1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5399   -1.0026   -2.0963 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0608   -1.8577   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4519    2.1298   -0.7110 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7922   -0.6429   -0.6339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9841    2.5085   -1.8324 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3481    1.3824   -1.8440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3924    2.7980   -0.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8885    2.5811    1.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7064    2.8454    0.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4783    1.5165    1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  7  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  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 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 14  2  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
44256573

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
30
113
103
44
119
71
80
134
46
93
83
17
33
26
64
144
72
4
112
94
145
28
3
124
106
97
57
40
70
19
102
75
114
79
47
120
1
43
56
118
117
123
142
52
14
107
122
12
21
31
140
22
98
23
65
95
131
87
61
143
127
146
36
55
50
138
20
38
139
105
85
59
132
42
11
51
35
136
54
121
48
53
39
24
5
116
7
135
37
111
101
110
16
81
63
76
60
67
90
89
100
82
77
88
66
62
109
125
49
69
6
58
13
41
68
84
15
27
128
126
137
32
96
78
34
129
104
9
92
115
86
8
45
91
18
108
99
133
73
74
10
141
25
29
130

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.14
11 0.14
12 0.45
13 -0.29
14 -0.28
15 0.14
16 0.14
27 0.15
35 0.06
36 0.15
4 0.14
5 0.06
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 11 hydrophobe
1 6 hydrophobe
3 14 15 16 hydrophobe
4 8 9 10 13 hydrophobe
5 2 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
02A34D3D00000071

>  <PUBCHEM_MMFF94_ENERGY>
19.2185

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.496

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 17132112472147390034
10912923 1 18409719665113015707
11595378 159 15936678285885968372
12596602 18 17022624174048888369
12616971 3 18341039748872256235
13675066 3 16153704297765704323
14251732 16 18260553372469767203
14251740 57 12324508819332494128
14251764 75 17244162718888050836
14252887 29 14851598865511740834
14528608 73 18272365416568945285
15342168 16 18334298686031729495
17834072 32 18272931643740688351
17834072 33 18273207617275632591
17959699 21 18410855426079984889
18186145 218 17894628128148499434
19433438 15 18201991123383426527
20388580 30 11240004455833560234
20645477 56 17968094192787612695
20645477 70 16056035719511047935
20871999 31 17560791165645146111
212847 35 18409166615127523696
22079108 93 17967818245549726995
22849339 104 16343410813376576533
23402655 69 18341891930966700118
23559900 14 18131069273539397454
268830 7 18187635886759874235
2838139 119 17985823976968718760
3060560 45 16056873629102118838
3472631 163 18341894061465723133
34797466 226 16056308544354746897
4259306 186 12679188210351053988
449060 62 18334011722651186756
474 4 18187085082926538680
4990 188 13901907817112176206
5104073 3 18040712593020517922
543358 83 18341332214954854408
59682541 52 13757795837851968957
633830 44 18409446999008766766
8272917 22 18409729526447637074
960060 61 13183021838952592080

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
12.66
2.1
1.26
10.82
0.63
0.47
7.47
-0.31
-1.89
-0.08
-0.25
-0.11
-1.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
604.883

>  <PUBCHEM_SHAPE_VOLUME>
201.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
