11163251
 OpenBabel05082101313D

 43 44  0  0  1  0  0  0  0  0999 V2000
    1.6459    0.4475    1.0422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1612   -1.0128    1.2552 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276   -0.8693   -2.7686 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446    0.6055   -1.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8283   -2.5205   -0.9256 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2990    2.1188    2.4670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3487   -2.0649   -0.0986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9068    3.6392   -0.9380 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5424   -0.8745   -1.3448 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0835    0.4873   -0.9091 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1726   -1.1499   -0.7247 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9931    0.6467    0.6105 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1768   -0.8728    0.7787 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4181    2.0416    1.0582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988   -0.1857    0.7000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.7172    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.1927    0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1409    0.1369   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8945    2.0468    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9920    1.5188   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4586   -2.8157    1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    2.4093   -1.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9109   -4.2076    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2474   -1.6768   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5202    1.2816   -1.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4306   -0.5575   -1.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.0841    1.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.6004    1.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7740    2.8146    0.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4561    2.2553    0.7877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3098   -0.6785   -3.1310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9534   -0.0911   -0.8662 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4927   -3.0677   -0.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3733    1.9267    2.6948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1622    1.6532    1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9934   -0.2839   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7685    3.1197    0.3766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9618   -2.3583    1.9696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5243   -2.8867    1.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8269    1.9332   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0417   -4.8321    1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4148   -4.6866    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8450   -4.1662    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 31  1  0  0  0  0
  4 10  1  0  0  0  0
  4 32  1  0  0  0  0
  5 11  1  0  0  0  0
  5 33  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7 16  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 24  1  1  0  0  0
 10 12  1  0  0  0  0
 10 25  1  6  0  0  0
 11 13  1  0  0  0  0
 11 26  1  6  0  0  0
 12 14  1  0  0  0  0
 12 27  1  1  0  0  0
 13 28  1  1  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 35  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 20  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11163251

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.08
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.09
21 0.28
22 0.42
3 -0.68
31 0.4
32 0.4
33 0.4
34 0.4
35 0.15
36 0.15
37 0.15
4 -0.68
40 0.06
5 -0.68
6 -0.68
7 -0.36
8 -0.57
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
6 1 9 10 11 12 13 rings
6 15 16 17 18 19 20 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00AA567300000032

>  <PUBCHEM_MMFF94_ENERGY>
84.1569

>  <PUBCHEM_FEATURE_SELFOVERLAP>
71.117

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335986350671599469
11582403 64 17339507822840342376
11640471 11 17240488008876415236
12173636 292 18262228933595494877
12788726 201 17823423871503953627
13034934 17 17627500867741712418
13583140 156 18271518797575514178
13965767 371 17534042095871127957
16945 1 18188769577695291507
17134986 127 17972602078639039063
17357779 13 17984695882048660551
17876694 64 17388248202499672246
17980427 23 17621832623149493762
1813 80 17831599930204951331
18186145 218 18198625424139283009
20645477 70 17275106137035887956
21304303 282 17829564570972674039
21756936 100 16156001229512234390
22182313 1 18130226089938625472
23557571 272 18339087110699712739
23559900 14 18128244585149090754
238 59 17417802920609723876
2748010 2 18201161065092240106
2838139 119 17679891429424298924
5262128 65 17202208399928747572
57100710 29 17604164669613317949
6049 1 18200611292204003826
633830 44 17914324689955993349
6442390 28 18263662675425852603
7615 1 16878218779037132082
7808743 9 18187375332590494532
81228 2 18191324843003320171
84936 182 17906168456375588853

>  <PUBCHEM_SHAPE_MULTIPOLES>
426.37
7.22
3.94
1.75
1.99
1.82
0.27
-4.96
1.43
-4.92
-0.61
1.91
-0.15
2.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
891.83

>  <PUBCHEM_SHAPE_VOLUME>
238.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
