5363202
 OpenBabel05082101313D

 39 38  0  0  0  0  0  0  0  0999 V2000
   -3.1272   -0.9899   -0.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2212   -1.2560    1.4924 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    1.1651    0.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    0.2790    1.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847    1.9044    0.9295 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9067   -0.3878    0.8424 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0320    2.8199   -0.1117 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5533   -1.3533   -0.2897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3649    2.0795   -1.3939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7907   -2.0474   -0.8364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2956    0.9282   -1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0108   -0.3433   -1.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9344   -1.4889   -1.2045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364   -0.9258    0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4496   -0.3835    1.2276 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6143    0.5397   -0.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6263    1.9039    0.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9667   -0.4870    1.7927 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9473    0.8925    2.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788    2.5174    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435    1.1773    1.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.3775    0.4807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4149   -0.9337    1.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225    3.6318   -0.3700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536    3.2886    0.3350 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -0.8252   -1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8439   -2.1084    0.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779    2.7891   -2.0553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5280    1.7593   -1.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5157   -2.7324   -1.6446 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047   -1.3199   -1.2355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2917   -2.6281   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2442    1.2063   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0576   -0.5832   -1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4538   -2.2533   -0.5836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2036   -1.9608   -2.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5971    0.6262    0.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4474   -0.3373    2.3203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2606   -1.0428    0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  2  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363202

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 -0.29
12 -0.29
13 0.42
14 0.66
15 0.06
2 -0.57
33 0.15
34 0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 10 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0051D60200000067

>  <PUBCHEM_MMFF94_ENERGY>
7.0775

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
11140007 195 18410298021066271929
11954058 11 18191600846260572323
12596599 1 18267291196261498355
12633257 1 17131834240145496014
12841375 5 17898581022900810212
12892183 10 17273687852660959883
13533116 47 18122348149630075723
14251732 17 17344919525068460441
14251739 40 18058727047770814367
14251740 57 16666584910257956035
14251764 30 17895490179619315611
14957384 54 13542171844909560370
15276787 5 16774078492157251192
1813 80 18259988192758399684
19766037 51 17822005432335830200
20429585 67 12396882003351193041
20645477 70 18047443880573098365
21061003 4 18334571369447865887
21427221 339 17560815375689835432
23382010 3 12107787419217363604
328317 168 8430309121878073794
4921388 177 18117558419091054364
576247 118 18114457941686191601
7097593 13 17915738884682636073

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
8.13
2.65
1.66
3.83
1.4
-0.01
-6.77
2.06
0.77
-0.56
-0.68
-0.05
1.14

>  <PUBCHEM_SHAPE_SELFOVERLAP>
548.068

>  <PUBCHEM_SHAPE_VOLUME>
186.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
