5352770
 OpenBabel05082101313D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -2.6970    0.4622   -0.4362 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9074   -1.6240    0.1500 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369   -0.0996    0.8651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4389    0.6861    0.0785 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0941    0.9123    0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7925    0.3892    0.9352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3632   -0.9202   -0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168   -0.5708   -0.3892 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0224    0.2650   -0.9184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -0.4027    0.1942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0332   -0.0141   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9935    0.9165    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6603    0.4083    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8954   -0.7894    1.4092 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1267    1.2399   -0.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0982    1.3622    0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7005    1.4718    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546    1.6434   -0.4085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2387    1.3247    1.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5177   -0.1774    1.8333 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7812   -1.8393   -0.4408 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5726   -1.2196   -1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6706    1.0238   -1.3687 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6617   -0.4870   -0.4451 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4636   -0.2144   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2363   -0.0112   -1.7011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1744   -1.0367   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0293    0.6009   -0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7860    0.9367    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8790    1.9423   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352770

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
93
65
131
43
3
87
67
7
47
34
18
103
138
36
53
110
12
6
108
69
101
86
154
11
135
90
44
75
2
162
94
57
121
64
32
63
117
152
134
159
35
20
146
128
9
77
124
114
56
60
167
102
130
118
79
160
19
115
23
46
139
78
29
105
85
83
82
158
14
48
81
100
37
122
51
147
104
116
127
148
50
26
61
13
91
10
15
109
17
55
141
80
4
68
71
5
133
25
157
95
156
126
30
99
166
38
113
21
161
73
112
42
33
163
137
125
123
72
27
70
153
16
54
39
165
149
144
8
58
49
52
145
169
170
84
151
41
66
97
59
98
119
111
28
132
40
106
142
76
107
168
136
24
74
45
150
96
31
129
92
120
143
88
89
155
62
140
22
164

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.66
11 0.28
2 -0.57
21 0.15
22 0.15
3 0.14
4 0.14
6 0.06
7 -0.29
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0051AD4200000041

>  <PUBCHEM_MMFF94_ENERGY>
9.0879

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408038511343074498
114248 4 18334011705255046287
13675066 3 14779541266566896106
13760787 19 18186518830375615890
14123238 8 17821446867855254349
14252887 29 12324233937219843728
14943859 89 17095239216096895185
14993402 34 16343699949831273533
15242439 84 18202848759959651156
17834072 33 18060134375198419005
17834076 25 18412263930260102044
18342897 14 14129058114600848398
18522853 276 11314306148476528382
187816 3 17917991668365377681
200 152 14692571009406732857
20211469 26 12895353300405101507
20279233 1 18343869917772357078
20528008 55 18272929431763920218
20645477 56 18113056034607015309
20645477 70 18271246006553405086
20871999 31 18338794636454701615
21119208 17 17775004596125286380
23402539 116 18409438181609362421
23402655 69 18201151058240647901
23559900 14 18341894082946015826
23596394 208 16127826157877217932
42 15 9151177549746274156
449060 50 16660364779251663286

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
10.43
1.1
0.88
0.86
0.2
0.03
-2.69
-2.11
0.19
0.04
-0.36
-0.04
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
433.338

>  <PUBCHEM_SHAPE_VOLUME>
148.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
