109468
 OpenBabel05082101313D

 45 45  0  0  1  0  0  0  0  0999 V2000
    2.7676   -0.4751   -0.0890 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8513    0.1955   -0.8275 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4899    0.1058    0.6940 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9243   -1.2601    0.0506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1951    1.3245    0.0261 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4711   -1.3527    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    1.1445    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -0.1595   -0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0360    0.2990    0.7163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3651   -1.4359   -1.3774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4175   -2.4488    0.8997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    2.6533    0.7181 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5904    0.4001   -0.7006 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    0.6312   -0.6955 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4740    1.8980    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1297   -0.3901   -0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6333   -1.1299    1.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8173    0.0837    1.7444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8944    1.4199   -1.0219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8487   -1.4236    1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7936   -2.2736   -0.4821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1911    1.9798   -0.5228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1071    1.1702    1.0375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2283   -0.2676   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8861   -0.1348   -1.7159 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2752    1.1901    1.3035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140   -0.5282    1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4334   -2.0092   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0452   -2.0987   -1.9341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3552   -0.5265   -1.9823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -2.3570    1.9419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8055   -3.3989    0.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3256   -2.5244    0.8959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752    3.4667    0.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0552    2.5982    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8200    2.9390    0.5656 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -0.5191   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317    1.2015   -1.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4375    0.7163   -1.7385 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4428    1.7535    1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4935    2.2215   -0.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8134    2.7289   -0.2041 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572   -2.1848    1.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2201   -0.6842    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7238   -1.0565    1.2114 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 18  1  1  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  6  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  6  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109468

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.28
16 0.66
17 0.06
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 4 10 11 hydrophobe
6 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0001AB9C00000040

>  <PUBCHEM_MMFF94_ENERGY>
57.8138

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411410713695822267
10366900 7 18060138752044406714
11315181 36 18060143137501375968
12236239 1 17967814929534209233
12592029 89 18262243205455613883
14115302 16 18115030813145701879
14251751 93 18263355893837195333
14965852 173 18408888451370105488
15309172 13 14345793859500376777
16752209 62 18338786849847273003
16945 1 18270414814685855079
17834072 14 18131345328198133232
17870717 6 18201174173406332886
17977361 122 18334286539927825202
18186145 218 17677320723154348149
187816 3 18411415116543248245
19489759 90 18201996586797767048
200 152 18341327864047423453
20279233 1 17132119039384409846
20281475 54 18113615682189573678
20645476 183 18040428898131192483
21033648 29 16701723957492797152
21524375 3 18268153054848752801
2306618 200 17917722287879539769
23402539 116 18343013368418671557
23557571 272 17560530503536859872
23559900 14 18340763844858603248
23728640 28 18413386544570353979
351380 180 18272366464614837997
4214541 1 18409450271736662964
4921388 177 15864360206392154515
5104073 3 18340490057519697889
559249 180 18265046943063781562
5706482 22 18339644439010520123
573450 72 18336539426589444730
58051976 100 18408606976192798582
69090 78 18341611507966846181
74978 22 18187367683247938896
8809292 202 18410578421926566505
9709674 26 18342465837070938182

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
8.67
2.28
1.06
8.8
0.35
-0.05
-0.99
-0.18
-1.38
0.55
0.2
-0.24
-0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
662.718

>  <PUBCHEM_SHAPE_VOLUME>
202.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
