5463911
 OpenBabel05082101313D

 47 46  0  0  1  0  0  0  0  0999 V2000
   -4.8809    0.6031    1.4637 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7831    0.9940   -0.7727 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1104   -1.2642   -0.6992 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2222   -0.0509   -0.0402 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1108    0.4357   -0.6519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3530   -0.0407    0.1108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6396    0.4145   -0.5938 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    0.4738   -0.8321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9400    0.0461    0.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -1.5824    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8116    0.0693   -0.2671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1350   -1.4667    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1385    0.6710   -0.5730 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    2.2191   -0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3658   -1.7331   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1128    1.9362    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3564   -1.7248    1.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2895    0.3350    0.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087    1.5327   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1745    0.0968   -1.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771   -1.1309    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3185    0.3424    1.1367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916    1.5074   -0.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6649    0.0022   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3418    1.5620   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3680    0.1166   -1.8688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5902   -1.9627    0.6697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1251   -1.9726    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -2.0259   -0.9685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7251    0.0634    0.8171 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0970   -1.6973    0.7439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1083   -1.9563   -0.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3719   -1.9185    0.9136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0718    0.4616   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2343    0.2930   -1.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    1.7623   -0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7059    0.3742    1.9248 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5758    2.8427   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8494    2.7689   -0.1549 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1876   -1.1340   -0.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4879   -2.7575   -0.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2791    1.5227    1.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9847    1.2845    1.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3640    2.8812    1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -0.7343    1.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4261   -2.1453    1.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -2.3295    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 37  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 18  1  1  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 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>
5463911

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.56
14 0.28
15 0.28
2 -0.56
3 -0.56
37 0.4
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 2 acceptor
1 3 acceptor
3 9 12 13 hydrophobe
5 4 5 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00535F670000004E

>  <PUBCHEM_MMFF94_ENERGY>
41.6905

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.616

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17917996087891986845
12403259 415 18113612361499508917
12616971 3 18202273693655769855
12916748 109 12751518483752776807
13167823 11 18409729564907111951
13533116 47 18410011005291780858
13675066 3 18113338626264666997
13955234 65 18273495672216438082
15788980 27 17821732723983599591
15880784 105 18410577301483648819
17834072 33 18131348631318043335
17844677 252 18335424534831929437
18222031 100 16443066114479608215
20281389 69 18410014300418277329
20369508 70 18260825956795628962
20645477 70 18408606937828620086
212847 35 18060699489678356824
220451 1 18335432278715667967
23402539 116 17894348874318357279
23503953 91 17988351624734427814
23559900 14 16950574280702354530
300161 21 18273208733608472613
34797466 226 15841277051142610777
495365 180 18272365404290698266
5104073 3 18410296921623365771
5374978 207 18343580737666457024
542803 24 17346606278847247389
90127 26 17894916213443700085
9971528 1 17822013116000902117

>  <PUBCHEM_SHAPE_MULTIPOLES>
332.24
14.35
1.99
1.09
14.42
0
0.31
-0.48
2.29
-3.21
0.38
-0.43
-0.16
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
615.007

>  <PUBCHEM_SHAPE_VOLUME>
210.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
