5318516
 OpenBabel05082101313D

 41 40  0  0  0  0  0  0  0  0999 V2000
    2.6236   -1.7759    1.2188 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.4131    0.5687 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4526    0.8938   -0.3060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6011    1.1659   -0.3547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8912   -0.3126   -0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4850    0.9702    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2312    1.6733    0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8854   -1.3054   -0.6603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7129   -0.5535   -0.7300 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8983    1.6914   -1.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333    1.6160    1.6084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4741   -1.0449   -0.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -0.9199    0.7670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4688   -0.7694   -1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -1.2207    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1131   -0.5215   -0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4052    1.3420    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6896    1.3383   -1.4347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859    1.7709    0.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9512   -0.4644    1.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8870   -0.5530   -0.4607 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3272    2.0123    1.1790 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9028    0.4373    1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3837    1.3239   -0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    2.7463   -0.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1653   -2.3215   -0.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9571   -1.2730   -1.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8313   -1.0243   -1.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0477   -1.1580    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5068   -0.5844   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6253    1.7144   -2.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6941    2.7276   -1.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9724    1.2584   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4859    1.0808    0.2682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8144    2.1866    2.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0518    0.5987    2.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0693    2.0615    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2855   -1.1509    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6549   -0.6658   -2.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0176   -2.0415    0.8777 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4058    0.2353   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318516

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
149
165
125
10
131
99
44
6
117
111
116
8
128
29
153
38
13
16
148
147
2
46
22
126
68
87
107
12
85
122
7
163
66
113
36
104
48
30
164
67
118
162
75
72
19
71
11
139
51
28
9
161
77
89
35
166
54
132
91
42
15
53
157
143
60
137
26
5
40
98
114
74
92
127
106
52
55
41
33
58
56
160
69
37
63
150
97
23
102
109
21
4
32
100
112
103
61
152
59
24
136
130
84
80
65
94
90
156
17
129
142
64
43
133
108
82
14
70
39
79
27
96
120
134
124
81
50
88
45
18
1
86
47
145
25
95
101
115
57
159
34
93
123
135
62
121
83
141
49
20
73
105
154
78
76
158
144
31
146
138
110
151
119
155
140

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
12 -0.29
13 0.62
14 -0.15
15 -0.14
16 -0.15
2 -0.73
34 0.37
38 0.15
39 0.15
40 0.15
41 0.15
6 0.3
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 donor
3 3 9 10 hydrophobe
5 4 5 7 8 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
00512774000000A5

>  <PUBCHEM_MMFF94_ENERGY>
26.7242

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 16587742044568770740
10498660 4 18272647935418245025
10615611 76 18263386748909266749
10670039 82 18272376325876061012
10759866 29 18340485577974289643
11045977 3 13840262615363693276
12186901 62 17775289369673732255
12644460 14 17458335317730831594
12916748 109 18060138773229040858
13897977 58 18413388748531394941
14123260 362 18410860962250462289
14251752 14 18131359596738743900
14252887 29 15791725278755790234
14573314 32 17775573022040710708
15183329 4 18130517340593126942
15239154 128 18334574624785130493
15375358 24 14490465383522663011
15880784 105 16515677853798342457
17834072 14 11386368144734537348
17834072 32 18195529186584650813
17834072 33 18407758136020767231
21503847 285 18113340804103398836
21652331 79 18341607127348325537
22485316 2 9727640505093756902
23048698 100 18260541187230738979
23557571 272 17418097659067780911
23559900 14 17843961434335025255
32948 21 17989211430163596476
474 4 17967534609771773988
4990 188 18131073749010818862
5281201 14 16558754533173292864
54446538 1 18408040727752207100
57483677 103 18408604768695782749
59682541 52 13972841586192961681
633830 44 18187926226876398158
9882013 296 17894627045948330453

>  <PUBCHEM_SHAPE_MULTIPOLES>
318.42
11.57
1.91
1.27
0.74
0.37
0.08
3.13
-1.85
-0.53
0.18
0.6
0.24
-1.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
599.421

>  <PUBCHEM_SHAPE_VOLUME>
196.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
