109457
 OpenBabel05082101313D

 32 33  0  0  1  0  0  0  0  0999 V2000
   -2.7072    0.8916   -0.3029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -1.2945    0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1321   -0.7755   -0.5828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5179    1.7932    0.4052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7308    0.1962    0.4143 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7207   -0.1056   -0.6096 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9802   -0.9258    1.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3243    0.3972   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7868   -0.3003   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7767   -0.4262   -0.5867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1274    1.6876    0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0681    0.0385   -0.3371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1637    2.1523    0.4058 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2615    1.3279    0.1590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9201   -2.1792   -0.4445 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5072   -2.4773    0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    0.8718    1.1397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123   -0.3532   -1.6737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4744   -0.5684    1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6000   -1.7885    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2354    0.5459   -1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3568   -0.9567   -1.3302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5795   -0.8459   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5792   -1.4068   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9567    2.3580    0.3618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    3.1587    0.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2391   -2.5850   -1.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8902   -2.6539   -0.6318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553   -3.5559    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733   -1.9804    1.6951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4877   -2.1620    1.2173 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4579    2.7028    0.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  1  0  0  0
  6  8  1  0  0  0  0
  6 18  1  6  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 26  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
109457

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.08
15 0.28
2 -0.56
24 0.15
25 0.15
26 0.15
3 -0.36
32 0.45
4 -0.53
5 0.28
6 0.7
7 0.28
8 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 2 5 6 7 rings
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001AB9100000042

>  <PUBCHEM_MMFF94_ENERGY>
48.014

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.486

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18340771433653903707
10980938 120 18271809055163869284
11471102 20 18341331175288126900
12346645 6 18202003256792449980
12553582 1 18269269076093633030
13140716 1 17981876751187974312
13296908 3 18334581252135822395
13533116 47 18342458153975494427
13571099 22 18410858767632865885
14144814 61 18201445791586040457
14178342 30 18054493974900032634
14252887 29 18261397783924153561
15219456 202 18409449210679202837
15375358 24 18188204411543994009
15375462 189 18335707096113567026
15442244 35 18270404875815404361
16945 1 18268709579109028292
18186145 218 17967534541162989061
19049666 15 18261668186527987269
200 152 17774718762384433549
20201158 50 18409168848120003961
20279233 1 18260547870141699121
20369508 70 18409722937534989463
20645477 70 18341892987233444655
20871998 22 18128824032298476718
21501502 16 18270689657758878729
21501925 9 18341886364404156968
2255824 54 18411141376443980684
23557571 272 17313374621886942996
23559900 14 18260266351946329268
2748010 2 18269264686768756372
33824 294 18410572937327318922
34934 24 18272646900193632276
5104073 3 18341898481029119747
7364860 26 18341894095603837030
81228 2 17479171960572357352
81539 233 18336263565298786412
9709674 26 18262521510846777435

>  <PUBCHEM_SHAPE_MULTIPOLES>
305.8
7.24
2.34
0.89
5.7
0.27
0.1
1.84
0
-2.74
0.54
0.11
0.24
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
641.121

>  <PUBCHEM_SHAPE_VOLUME>
174.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
