5365699
 OpenBabel05082101313D

 25 24  0  0  0  0  0  0  0  0999 V2000
    1.3006    0.3974   -0.8850 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2820    0.8808   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3275   -1.1573    0.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8464   -0.2107    0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1922   -0.4754   -1.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0246   -1.1355   -0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6465    0.5212    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2714   -0.8088    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0416    1.5104   -0.2315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3078   -0.0696   -0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204    0.5475    0.7749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3841   -0.3628    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1307    0.8457   -0.0240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5084   -1.5259   -1.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -0.2591   -2.0489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489   -2.1365   -0.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4921    0.3735    1.5365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8398    0.9373    1.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0646   -1.5410    0.1450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3389    2.4632    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8889    1.1368   -0.8168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2144    1.7080   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179    0.3858    1.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1189    1.3878    0.7394 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184   -0.3405    0.3742 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5365699

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.87
11 0.28
16 0.15
19 0.15
2 -0.43
3 -0.57
4 0.14
5 0.28
6 -0.29
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0051DFC300000009

>  <PUBCHEM_MMFF94_ENERGY>
11.2773

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 18040437646694536313
11062470 55 18272373083143525819
114248 4 9871745806492299610
11543360 7 11312053266278168034
11987891 38 7925642106628704072
12032990 46 11891333153468057189
12251169 10 18260270775999956039
12500047 106 18341888614898799107
13675066 3 17968102988674562331
13705890 14 7853577907199807746
14251710 61 7925908197027298689
14252887 29 16153703211497350128
15477762 27 9007061270922765984
177051 138 10953459639185544625
18342897 55 16056883515895158565
19422 9 8286198366319211127
20281407 28 13262398881959824087
20432913 95 15213013855993482728
20645477 70 16630260116539399094
20871999 31 12175620638753671721
21061003 4 14707207738461067839
21119208 17 10663826264827507787
21499 59 16128658552413588309
22485316 2 13045941334628962281
23402655 69 12391248088020803275
3248919 1 17386015008874911047
528716 315 12031785860254723541
53428517 29 18408319995062888888
53428517 58 16200426971120683029
548570 60 17989204837151751609

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.77
8.72
1.25
0.92
2.17
0.1
-0.06
3.28
2.15
-0.83
0
0.06
0.02
0.18

>  <PUBCHEM_SHAPE_SELFOVERLAP>
386.316

>  <PUBCHEM_SHAPE_VOLUME>
131.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
