61342
  -OEChem-09042107303D

 47 46  0     0  0  0  0  0  0999 V2000
    2.8359    0.9134    0.5466 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6801   -0.1256   -1.3318 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255   -2.0742    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4694   -2.3883    0.6451 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2669    2.1999    0.1824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0988    2.2634   -0.5050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8974   -1.7258    1.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497   -2.7042   -0.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    2.2561   -0.8380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754    2.2340    0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941   -1.3794    0.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8511   -2.9853    0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7655    2.1515   -0.1682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6376    2.3717   -0.2064 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3159   -0.1498   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361   -3.2665   -1.0684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7659    2.4090    0.8132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071   -2.9363   -0.4593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8539   -1.2367   -0.6031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8392   -1.5302    1.2199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -3.2400    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3232    1.2755    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3631    3.0350    0.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1948    1.4222   -1.2029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1563    3.1806   -1.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4947   -0.8909    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -2.5807    1.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -3.5722   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4898   -1.8575   -1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    1.4339   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3495    3.1937   -1.4032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2460    1.2963    1.0438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1529    3.0479    1.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6998   -2.2184    0.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9798   -1.2077    1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8225   -3.8453    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -2.1253    0.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5774    2.2458   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    2.9580    0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6632    3.2903   -0.8039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7944    1.5322   -0.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5270   -4.1398   -1.6515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9132   -2.4101   -1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8313   -3.4662   -0.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7849    1.4917    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7312    2.5047    0.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6533    3.2598    1.4928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 10  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 14  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 15  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 17  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61342

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.06
13 0.28
15 0.66
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 16 hydrophobe
1 17 hydrophobe
1 2 acceptor
3 3 7 11 hydrophobe
3 4 8 12 hydrophobe
5 5 6 9 10 14 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000EF9E00000003

> <PUBCHEM_MMFF94_ENERGY>
-1.092

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.462

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18269835328618299136
104564 63 18266181810355565678
116883 192 18196095662373139924
12788726 201 18049442848494514408
14117953 113 17545590168140322517
14178342 30 18266726064649553592
14251717 144 18120092771338343617
14681490 219 17979910841967562375
15210252 30 17535743340927842149
17093844 170 17833538373061551737
19734167 9 17984107466774582378
20621476 13 17183052550000392029
20621476 7 18265069079509692555
20645477 70 17970915457429796225
20765182 20 17903951901316509241
21304303 94 18052282625420859004
23558518 356 18263086685276649476
2803657 2 17974535093095373214
3014063 31 18194394722464995183
3052486 1 18261946431994999912
338550 245 18334583477361768853
44154327 71 18120938304517276171
6438718 38 18130775750931034311
8199 65 17976259041333349896

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.83
5.38
1.05
3.61
1.85
-0.04
-1.54
-0.03
5.86
-0.43
-0.13
0.22
-1.99

> <PUBCHEM_SHAPE_SELFOVERLAP>
616.539

> <PUBCHEM_SHAPE_VOLUME>
215.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$