10199004
 OpenBabel05082101313D

 42 42  0  0  1  0  0  0  0  0999 V2000
    0.4941   -1.1137   -0.3991 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4242   -0.7223   -2.4728 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0445    0.4207    2.3752 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1024    1.0786    0.4751 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6264   -0.3546    0.4809 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5507   -0.1652   -0.6012 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7015    0.7352    0.3783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0319    2.3256   -0.6671 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0468    1.2432   -0.5610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0959    2.1365    0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -1.7423    0.3942 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4102    3.7181   -0.5777 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724   -1.9212   -0.9470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422   -1.9525    1.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5208   -1.0692   -1.3039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -1.5215   -0.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7891   -1.2829    0.8802 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6812    0.1873    1.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1353   -0.2736    1.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9754   -0.3102   -1.6001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2682    0.6619   -0.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4196    0.6632    1.2012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5174    2.2361   -1.6480 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5712    1.3863    0.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7886    1.3979   -1.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6545    2.3094    1.4106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    2.8793    0.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4851   -2.5068    0.4796 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0943    3.8689    0.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1771    4.4928   -0.6826 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3267    3.8665   -1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -1.8420   -1.8046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8201   -1.2470   -1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3899   -2.9352   -0.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7810   -1.7054    2.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5449   -3.0050    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1604   -1.3672    1.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293   -0.9810   -1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9211   -2.5896   -0.8307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9686   -1.8255    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7257   -1.6464    1.3171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9698    1.3799    2.5672 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  3 42  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  1  0  0  0
  6  9  1  0  0  0  0
  6 20  1  6  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 23  1  6  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10199004

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
15 0.66
16 0.06
17 0.06
18 0.66
2 -0.57
3 -0.65
4 -0.57
42 0.5
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 11 13 14 hydrophobe
3 3 4 18 anion
6 5 6 7 8 9 10 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
009B9FDC00000005

>  <PUBCHEM_MMFF94_ENERGY>
36.0009

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

>  <PUBCHEM_SHAPE_FINGERPRINT>
11244481 83 14115868416069054101
12553582 1 18192735516469618719
12633257 1 18129379306665214674
12670545 47 18059856112667302685
12716301 132 17903357004942951336
13083527 12 17906720759294981007
13140716 1 18337402560281125345
13294875 104 16681734577827154756
13538477 17 17823154340435348551
14787075 74 17172934195302844762
14817 1 13232723032924319648
16752209 62 17824262597007052773
16945 1 18047774614730024181
17834072 14 18339346557353814407
18219364 16 17274805944676051906
18981168 100 16558452146011360930
19049666 15 17767125302421743662
20511035 2 17912897549484549184
20600515 1 17822560694340106750
21421861 104 17831040261817092739
21524375 3 17617379481309443709
22112679 90 18188511115295601949
23388829 49 17983007044787877085
23419403 2 17694739229770548157
23526113 38 17483972479546707926
23557571 272 18411138026042409380
23559900 14 18338524019186743246
23598294 1 18189357721911072527
2748010 2 18342469122926186799
6049 1 17916883321536589438
621550 5 17556059893600509750
81228 2 18337962181935559397

>  <PUBCHEM_SHAPE_MULTIPOLES>
346.95
5.15
3.2
1.69
1
2.79
0.03
-2.69
1.56
-2.09
-0.35
0.92
-0.49
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
689.072

>  <PUBCHEM_SHAPE_VOLUME>
204

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
