526152
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
   -1.6689   -0.0586   -0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.5096   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7309    1.5595    0.5642 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6711    1.1217    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1711   -1.2114    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8837   -1.2795   -0.1216 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3383   -0.9787    1.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542    0.3153    0.3272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3546   -2.4316   -0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1378    0.5651    0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1150    1.0709   -0.1986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8227    2.2701   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1210   -0.4333   -0.6485 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3143   -2.1693    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740   -0.4642    1.9182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9605   -1.4233    0.0314 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -1.8399    0.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7889   -0.9287    2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375    1.1824    0.8476 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.3013   -0.7202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3990   -3.3822   -0.4255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592   -2.5280   -1.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3301   -2.2576   -1.3092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3041    2.1573   -2.0233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7460    2.4054   -1.1680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2325    3.1619   -0.5652 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3712    0.4246   -1.2800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4446   -1.3471   -1.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.3658    0.3166 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  2  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  1  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 11 12  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
526152

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
11 0.66
12 0.06
13 0.28
2 -0.43
3 -0.57
4 -0.57
6 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
000807480000007A

>  <PUBCHEM_MMFF94_ENERGY>
29.4462

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10922049 32 18269846337130642419
10922523 26 18410863139978210038
12716758 59 18272081708203959530
12932764 1 18341057405967970530
13024252 1 16877943871260745323
15775835 57 18189335675775396389
16945 1 18335127661969772355
19837323 101 18260261966890351667
19973954 147 18337953523049654960
20645477 56 18342454863513607072
20653085 51 18413111658004221720
20828058 34 18040988561864686143
21524375 3 18117268152015595261
22802520 49 18409736183314103850
23402539 116 17977082871700255106
23419403 2 17115003878214985147
23557571 272 18053085504821073874
23559900 14 18272369721281560742
430814 3 17604991403689110621
53812653 217 18336251397535136887
58051976 100 18342463650995835910
69090 78 18342454833385324383
8030462 33 17822561802679214906
81228 2 18192706967631390419

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.06
5.16
2.25
1.15
5.85
0.07
0.06
0.96
-0.92
-1.68
-0.57
-0.31
-0.22
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
464.679

>  <PUBCHEM_SHAPE_VOLUME>
149.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
