17243
  -OEChem-10241501423D

 24 23  0     0  0  0  0  0  0999 V2000
   -1.7649    0.2956    0.2951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6383   -0.7285   -0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8736   -0.5298    0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5343    0.6283   -0.4845 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4689   -0.7557   -0.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9670    0.8435   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -0.6550    0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0087   -0.8909    0.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0752    0.2391   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442    1.5534    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4464   -1.4509    0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8911   -0.3299    1.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9636    1.5516   -0.3265 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5331    0.4302   -1.5634 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3456   -1.0269   -1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4210    1.6756   -0.5693 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0031    1.0797    1.0462 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742   -0.0503   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5108   -0.3915    1.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0276   -1.1653   -0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4490   -1.7075    0.6812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2495    2.3435   -0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7137    1.7736    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7902    1.4989   -0.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  2  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17243

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
15 0.15
19 0.15
2 -0.57
3 0.14
5 -0.29
7 -0.29
8 0.42
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0000435B00000001

> <PUBCHEM_MMFF94_ENERGY>
2.0728

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18408041814478932130
114248 4 17132114675745044628
124424 183 12035724332127305959
12932764 1 16988267716819390295
14123260 362 18059588940195886889
14252887 29 13190333548802474080
14325111 11 18410573950987196963
14897335 6 18334857234071329882
170605 34 18261111850877059914
177051 138 9223226343232669264
18186145 218 17967535623289344046
20645477 70 17060353890018106070
20828058 44 10881397638622031564
20871999 31 17632003222319164335
21119208 17 16702584926273124572
21293036 1 16988846098716698818
22485316 2 10087642585222600374
23402539 116 18272364265944958428
23402655 69 18131070398556487068
23500284 214 18040724657557050673
42 15 10809340040426169468

> <PUBCHEM_SHAPE_MULTIPOLES>
194.06
9.47
1.24
0.71
3.43
0.27
0
4.16
-0.76
-0.47
0.03
0.01
-0.03
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
354.495

> <PUBCHEM_SHAPE_VOLUME>
123.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
