5352162
 OpenBabel05082101313D

 40 39  0  0  0  0  0  0  0  0999 V2000
   -1.7357    0.6705    0.5930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9839    1.2624   -1.6230 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2698   -1.2054   -1.4782 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6574   -0.5639   -1.6097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8744   -1.5162   -0.0497 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7593    0.7476   -0.8811 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2060   -0.6760    0.7642 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3149   -2.8657    0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3220    0.6867    0.4469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0324    0.9561    0.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9323    0.9190   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -0.1172    0.8699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4567    0.9800   -0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3210   -0.1172    1.4312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0832    2.3564    0.9719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8481   -1.5171    0.4254 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5199   -0.5568   -1.9474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2473   -2.1316   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324   -1.2561   -1.2609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8734   -0.3895   -2.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5619    1.6171   -1.5071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0085   -1.0111    1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3846   -3.0191    0.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7701   -3.6566   -0.0689 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1301   -2.9896    1.5297 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0036    1.0587   -0.5266 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0648    1.3902    1.1920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4732    0.6701   -1.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2489    1.9136    0.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7479    0.1262    1.8184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3180   -0.1009    1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.1621    2.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4549   -1.1052    0.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2640    0.1105    1.9423 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0853    2.5776    1.3535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8403    3.1117    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    2.4670    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7704   -1.6336    0.2872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3428   -1.7820   -0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1600   -2.2459    1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  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 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352162

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.28
11 0.06
13 0.66
14 0.14
15 0.14
2 -0.57
21 0.15
22 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0051AAE200000079

>  <PUBCHEM_MMFF94_ENERGY>
17.9204

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.382

>  <PUBCHEM_SHAPE_FINGERPRINT>
10871710 139 16533988338711483196
11132069 177 18261675969177279377
12173636 292 18118683215392138997
14251739 40 13551470423087637537
14787075 74 17914614105946672729
15375358 24 18409443670772589233
15848700 24 7997698558046880946
17349148 13 15647053776666990897
17834072 14 13912593983549546871
17834072 33 17560801048533400005
18186145 218 18201166472371643537
192875 21 15719389547051833013
19422 9 16271931489092338661
20645477 70 17917707951273593389
21079973 296 18335989778413730011
21524375 3 18342738559283568204
21730867 7 18335983060536213618
21947302 44 18131358518311614020
23402539 116 17240477026982597477
23526113 38 18125470582137531430
23557571 272 17531522084335277381
23559900 14 18041284248941277719
3286 77 18341059510396236404
3323516 105 18201169818319985183
474 4 17845931935149471640
58051976 378 18342170060005605705
6333272 397 18340206392252051424
633830 44 18131355232160966289
6913067 236 18188754159115938215
7364860 26 18266739078268260218
7832392 63 17484538745325839840
81228 2 17189502787144742600

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.59
2.28
1.45
6.49
0.81
-0.39
-1.94
1.17
-1.19
0.35
-0.78
0
1.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
602.165

>  <PUBCHEM_SHAPE_VOLUME>
195.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
