5463954
 OpenBabel05082101313D

 44 43  0  0  1  0  0  0  0  0999 V2000
    1.1841   -1.9077    2.4379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7382   -0.2156   -0.1818 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0149    0.0565   -2.3551 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0989    3.3220    0.4978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033    1.7796    2.0017 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0715   -2.3755    1.0927 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2552   -1.8301    0.2824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -1.9974    0.5673 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2618   -0.3047    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6291   -2.5357   -0.8373 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4576    0.2380   -0.6212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -2.1420   -1.3143 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4248    1.7561   -0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5911    2.2379   -1.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2366   -0.6449   -1.3776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.1855   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    1.9301    0.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3712    1.4478    1.7882 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1454   -3.4689    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -2.2754   -0.7187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1888   -2.1403    0.7691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0777   -2.3613    1.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4052   -0.9110    0.5775 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3481    0.0337   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2650    0.1438    1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1050   -2.1452   -1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5406   -3.6280   -0.8418 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3858   -0.0483   -0.1114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4779   -0.2411   -1.6082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2070   -2.5433   -2.3188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7979   -2.5865   -0.6717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4849    2.0530   -1.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4591    2.2471    0.1768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0438   -2.2044    2.7819 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5479    1.9802   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5619    1.7892   -2.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5514    3.3255   -1.7674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525    1.3152    0.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3700    1.5928   -1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583    1.8156   -0.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9590    1.9428    2.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.3689    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3020    3.7772    0.8197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.4593    2.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 34  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  1  0  0  0  0
  4 43  1  0  0  0  0
  5 18  1  0  0  0  0
  5 44  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  1  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  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
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  6  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5463954

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
12 0.06
15 0.66
16 0.28
17 0.28
18 0.28
2 -0.43
3 -0.57
34 0.4
4 -0.68
43 0.4
44 0.4
5 -0.68
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 14 hydrophobe
1 3 acceptor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
4 7 9 11 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00535F920000001B

>  <PUBCHEM_MMFF94_ENERGY>
17.6308

>  <PUBCHEM_FEATURE_SELFOVERLAP>
45.674

>  <PUBCHEM_SHAPE_FINGERPRINT>
10291535 26 18049172356550974244
12403259 327 16740888389622499641
13899415 154 18199746024478690335
13994607 96 17973189458287461700
14123250 116 18337961181018360140
14251745 187 17769925002739710888
14787075 74 18116436036678544219
17357990 137 18122613960143723858
20510252 161 17535470649592092682
20645476 183 18196372507464860609
21095088 737 17834973236316464076
23419403 2 16746227033734557483
23557571 272 17202456996983749858
3797600 57 18334583434111610707
44154327 71 17771061588804448753
469060 322 16881052314917598450
526903 126 18267586986479925840
57100710 29 17839159832458716917

>  <PUBCHEM_SHAPE_MULTIPOLES>
341.08
6.16
3.75
2.05
6.93
0.48
0.33
4.24
-3.56
-0.53
0.84
-0.27
-0.09
-2.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.752

>  <PUBCHEM_SHAPE_VOLUME>
213.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
