251531
 OpenBabel05082101313D

 28 29  0  0  0  0  0  0  0  0999 V2000
    0.9929   -0.2617    0.8465 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1356   -0.5505   -0.8036 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6939   -1.8492   -0.6527 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3989   -0.5796    0.9091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258   -0.1648    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2291    0.1628    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7823   -1.0750    0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9104    1.1336   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0234   -0.6872   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1515    1.5214   -0.6116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2080    0.6110   -0.6410 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9104   -0.8344    0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1641   -0.0790   -0.0100 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.0385    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8431    1.3044    0.2501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1748    0.3096   -0.6399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455   -1.6567    0.7634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3799   -0.4139    1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2741    1.2383    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2231    0.0148   -0.8315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6520   -2.0888    0.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1319    1.8875   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8463   -1.3957   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2978    2.5337   -0.9772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1747    0.9135   -1.0328 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9197    1.6116    1.3560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4791    2.1193    0.5643 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0626    0.0845   -1.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
251531

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
75
13
94
106
142
32
80
18
65
79
130
124
23
69
134
99
89
50
111
95
102
164
38
76
5
2
131
3
101
143
112
19
22
129
114
4
62
54
63
78
167
53
35
58
36
61
136
64
29
10
115
166
151
45
9
83
159
92
85
157
132
51
15
127
109
90
68
110
121
149
25
30
40
59
113
139
20
26
77
146
122
93
33
14
148
162
87
104
70
72
42
88
138
91
120
154
116
98
41
125
34
126
46
21
56
118
133
39
145
24
119
12
49
96
140
153
128
135
147
137
105
37
47
67
108
43
74
144
86
71
28
73
156
84
48
155
163
17
141
169
57
55
27
97
161
168
152
66
60
7
123
44
81
6
8
160
150
52
100
82
165
107
11
117
16
103
31

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
10 -0.15
11 -0.15
12 0.81
13 0.05
14 -0.15
15 -0.15
16 -0.01
2 -0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
3 -0.57
4 0.14
5 -0.14
6 0.28
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
5 2 13 14 15 16 rings
6 5 7 8 9 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0003D68B0000004B

>  <PUBCHEM_MMFF94_ENERGY>
38.2254

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18040995116644448725
10498660 4 18187921729834759293
10680689 15 18335426789726410355
10912923 1 15647054901621381056
11046707 91 12967127212011436323
11128504 68 15769773589326364704
11287383 113 18341613745444308387
114248 4 18342175579027986073
12236239 1 15936405658509797096
12507557 5 14418140625507678079
12596602 18 14707214330877605932
13675066 3 10953458543942653210
14123238 8 18113617893633455501
14251718 22 18412261761707786495
14528608 73 18341893017282319708
15375358 24 18334014990678453875
15885798 251 9439409029604711410
15961568 22 17895480323149601292
17834072 33 18131629002039739927
1813 80 14117522059887363345
18222031 100 14261339246426924889
19489759 90 17894629266509518057
200 152 17418376887275364185
20300324 65 18408039615851361017
20645477 56 18260548905645581377
20645477 70 17917157109028359614
20871999 31 18271516585646160207
21618674 57 8430321246734066695
22646028 1 13614521857005009393
23402539 116 18040430022895626727
23402655 69 18273214179347344371
23557571 272 18408329873651161237
23559900 14 18336827498736544914
23596394 208 18201447917584608318
29717793 49 16702310022670294884
300161 21 17749100085158492987
3060560 45 18131634483014134678
3268164 11 18041270028826456055
34797466 226 18272658981889319293
351380 180 18186518825922249880
351380 3 14333128572169770381
3545911 37 18335423456715568361
441001 317 18259984868791277025
49783359 22 8862938373296568593
5104073 3 18114464449067814321
5281201 14 18272378546563667460
542803 24 16805323301130184097
5924683 9 11819575752465803233
9971528 1 16877943806915513190

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
13.33
1.41
0.87
1.37
0.06
0.01
3.13
-2.42
-0.34
-0.13
0.18
-0.03
0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
663.889

>  <PUBCHEM_SHAPE_VOLUME>
174

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
