53481457
  -OEChem-09042100373D

 54 53  0     1  0  0  0  0  0999 V2000
    5.4858    1.5279   -0.5593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8249    0.2760    2.2664 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3663   -3.6082   -0.0530 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1305   -1.9661    2.0915 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1395   -1.4908   -0.6963 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.4514    1.9191 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1388   -0.4897   -0.4366 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7489   -1.0103    0.8753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3192   -1.9305   -0.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1522    1.0318   -0.6580 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7103   -2.4205   -1.6984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5137   -1.0085   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0736   -0.5319    2.1583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5119   -3.3446   -1.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5829    1.4806   -1.9711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0956   -0.5070    0.6572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5948   -0.8356    2.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1519    0.7661    1.0778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833   -2.6891   -0.7162 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927    1.8056   -2.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6467    1.9776    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159    1.7563   -1.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2124    2.2894    0.7540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2383    2.3577   -0.3751 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0264    2.0819   -1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9525    2.0307   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079   -0.9575   -1.2520 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -0.8640   -0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8131   -0.7505    0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -2.1070    0.8474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6357   -2.7946    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5715   -1.3904    0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    1.5194    0.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4708   -2.9562   -2.2789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3987   -1.5558   -2.2974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2039   -0.1855   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2952   -1.5562   -1.1728 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2234    0.5464    2.2828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5230   -1.0128    3.0340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8434   -4.2299   -0.9259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -3.6757   -2.4464 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2487    1.5177   -2.8297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5161   -1.2680    1.3124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6068    0.9518    2.0491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7734    1.4320    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9568    2.1125   -3.1307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7363    1.8618   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2627    2.8462    0.6169 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6210    1.4271   -0.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6239    2.6385   -1.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    2.4065   -2.2327 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8680    0.0603    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6021    1.7224    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1077   -3.1906    0.4351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 45  1  0  0  0  0
  2 17  1  0  0  0  0
  2 52  1  0  0  0  0
  3 19  1  0  0  0  0
  3 54  1  0  0  0  0
  4 17  2  0  0  0  0
  5 19  2  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 14  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 17  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 20  2  0  0  0  0
 15 42  1  0  0  0  0
 16 18  2  0  0  0  0
 16 43  1  0  0  0  0
 18 21  1  0  0  0  0
 18 44  1  0  0  0  0
 20 22  1  0  0  0  0
 20 46  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 25  2  0  0  0  0
 22 49  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  2  0  0  0  0
 24 50  1  0  0  0  0
 25 26  1  0  0  0  0
 25 51  1  0  0  0  0
 26 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53481457

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.68
10 0.42
12 0.14
13 0.06
14 0.06
15 -0.29
16 -0.29
17 0.66
18 -0.29
19 0.66
2 -0.65
20 -0.15
21 0.2
22 -0.15
23 0.49
24 -0.14
25 -0.15
26 -0.15
3 -0.65
4 -0.57
42 0.15
43 0.15
44 0.15
45 0.4
46 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.5
53 0.15
54 0.5
6 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
15

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 2 4 17 anion
3 3 5 19 anion
5 9 11 12 14 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
4

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
03300FF100000001

> <PUBCHEM_MMFF94_ENERGY>
25.5864

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.867

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18272086119135677775
12422481 6 18263084318907632781
12596602 18 17894633690516179019
12655364 74 15899486519609641120
12788726 201 18126303062098832237
12839892 36 18338520737990023493
13617811 41 18271526399894890737
13947920 75 18340214084976348180
14251757 17 16773804670691176762
14251757 5 18129667524745912674
14251764 3 16988844964623728277
14464042 87 18337103583223201254
14840074 17 18335424564975581265
15001296 14 18263368147505439541
15297060 5 18131082518869839627
16120349 306 18409451383932687161
17818456 19 18341615953094539086
20511986 3 18261390087185023269
20554085 129 17701822086472585649
3052486 1 18342735230119476383
338550 245 18409738335092823534
445580 8 18408602552445321607
581034 39 18273210889598230711
602551 16 18131350829771820252
6287921 2 17839185108599866135
7064713 232 18271244911325817993

> <PUBCHEM_SHAPE_MULTIPOLES>
499.85
11.49
4.07
2.26
0.14
2.01
-0.75
-2.26
-2.66
-2.58
1.3
1.93
0.1
-3.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
969.238

> <PUBCHEM_SHAPE_VOLUME>
299.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$