5280450
 OpenBabel05082101313D

 52 51  0  0  0  0  0  0  0  0999 V2000
    9.1913    1.3464    0.0911 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7670   -0.8477    0.5193 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6497   -1.3770   -0.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2127   -1.0441   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5848   -0.1651   -0.5956 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5402   -0.0168   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0085   -0.5560   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.3631   -0.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9755    0.6270   -0.2320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5241   -0.6179    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7811    0.2564    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5396    1.3521    0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5967   -0.2007    1.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7766   -0.1602   -1.0691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8623    1.3931    0.6176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8423    0.4552   -0.0245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3311   -0.9968    1.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3808    0.2606    0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1238   -0.7314    0.8525 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0574    0.6598   -1.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6416   -1.8124    0.4376 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0368   -2.1492   -1.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -0.6675   -2.0141 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6225   -1.9684   -0.9850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5959    0.2696   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2348    0.6101    0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1346    0.9023   -0.0291 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5071   -0.4156    0.9552 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3762   -1.3510   -0.8452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -0.9758    0.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4535   -0.5625   -0.6004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1829    0.8070   -1.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6216    1.4159    0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141    1.0245   -1.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9913   -0.5387   -0.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8088   -1.6699    0.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2810    0.2107    0.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4923    1.3027   -0.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0883    2.0913    0.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3639    0.8670    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.2819    2.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0369   -1.2172   -0.9364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2988   -0.0720   -2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2581    2.1430    1.2979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    0.0944   -0.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7426    1.0274   -0.2695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4255   -1.8980    1.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3049   -1.4167    1.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5822    0.5606   -0.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7284    0.3203   -1.8613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8415    1.7202   -1.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1160    1.1336    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 52  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 12  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 18  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 15  2  0  0  0  0
 12 39  1  0  0  0  0
 13 17  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 16 19  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
 17 19  2  0  0  0  0
 17 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 20 51  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5280450

>  <PUBCHEM_CONFORMER_RMSD>
1.4

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
12 -0.29
13 0.14
15 -0.29
16 0.28
17 -0.29
18 0.66
19 -0.29
2 -0.57
39 0.15
44 0.15
47 0.15
48 0.15
52 0.5
8 0.14
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 18 anion
5 10 11 13 14 17 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
20

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
005092C20000001D

>  <PUBCHEM_MMFF94_ENERGY>
7.3533

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.429

>  <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18412547626826771954
106641 1 15626502796178958557
10883706 142 13623531251932271369
11315181 36 17632865226840777451
12643181 29 18113339734846777763
12838862 33 18408315592848245003
14123256 10 18272933821547420846
14251764 18 16559033779177884830
14251764 46 18260265248635528333
14671636 106 15626213655086506503
15183329 4 18113336385151555513
15728490 51 16988560225783317471
18006028 8 18201722847395052457
18335252 98 12751525080516711965
20621476 8 13695586659441611383
21095086 128 15554453976938584388
21150785 3 17989487416499111421
22224240 67 17561084704900154366
28498 318 11530477840269791232
328311 84 10592047946595406700
33684 2 15647052664001448381
4325135 7 18273216404710077028
5283156 175 16660361467947870770
59682541 35 18202003265751675906
59755656 520 8286195016651220873
67123 10 14836123260266402155

>  <PUBCHEM_SHAPE_MULTIPOLES>
399.85
34.76
1.23
1.08
5.3
0.1
0.08
2.99
-5.44
0.76
0.07
-1.75
-0.15
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
739.9

>  <PUBCHEM_SHAPE_VOLUME>
250.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
