5367848
 OpenBabel05082101313D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.7422   -1.9045    0.9981 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.4919   -0.9536 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7549    1.0056   -1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    1.1444   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8741    0.2248    0.9771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9886   -0.8575    0.4127 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9691   -0.7970   -1.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.0997   -0.0554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6565    1.4505    0.7209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8611    0.6008    1.1310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8363    0.7601   -0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    0.2948   -0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9800   -0.5263    0.3445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8920   -0.8044   -0.8398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0383   -1.0292   -1.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8659    1.3565   -2.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9906    1.6276   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8979    0.8024   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2529    2.1779    0.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8261   -0.1813    1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3435    0.7294    1.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6376   -0.5125   -2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7995   -1.8761   -1.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660   -0.3339    0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9855    2.4234    0.3374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0425    1.6574    1.6060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335    1.1428    1.8933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5226   -0.3359    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0734    0.9893   -1.3656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099   -0.2665   -0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0885    1.2343   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5466    0.0105    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6576   -1.4778    0.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585   -1.3922   -0.5210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580    0.1283   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3657   -1.3687   -1.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  6  0  0  0
  3  4  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  6  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  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 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367848

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
11 -0.29
2 0.06
24 0.15
29 0.15
5 0.06
6 0.45
7 0.14
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 14 hydrophobe
5 2 3 4 5 6 rings
5 9 10 11 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0051E82800000011

>  <PUBCHEM_MMFF94_ENERGY>
8.3063

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040727960856704864
10447042 23 18410846664605138015
11458722 120 10737274754043915669
11806522 49 18131071558704052653
12616999 72 17418100905730656020
13237642 15 17132113550500692443
14123238 8 18131070454860333063
14251717 144 17822011995024935130
14289901 80 17702957932826547787
15848700 24 14634868651939603366
16752209 62 12396567516780728357
17834072 14 17385444315090030901
17834072 8 13117996695642579521
200 152 18187081741668783741
20279233 1 16732991920086023480
20645477 70 17531245032731795794
20742870 56 12685098085482153700
212847 35 10737284649685599455
22169311 21 17095536101184194465
22485316 2 18333732412348562295
22854114 59 16271927099656828411
23402539 116 15140955193247130671
23402655 69 9511451234869347704
23559900 14 17557996034797894215
251288 83 18409732837603262350
32948 21 12324239455941472103
5283173 99 18115577150846884101
5374978 207 18272088283946491801
6333272 397 17775284975827320760
6430166 295 11746931010511929197
6442390 28 16271923847960586214
9882013 296 18201722842556597249

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
11.22
1.39
1.17
13.39
0.03
0.05
1.64
0.05
-0.32
0.15
-0.58
0.13
-0.9

>  <PUBCHEM_SHAPE_SELFOVERLAP>
546.712

>  <PUBCHEM_SHAPE_VOLUME>
172.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
