550768
 OpenBabel05082101313D

 47 46  0  0  0  0  0  0  0  0999 V2000
   -3.0892    0.8484    0.5109 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4521    1.5094   -1.6719 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.0212    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    1.7486    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9809    1.9966   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5674    0.7749    0.8639 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3615    1.2750   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8081   -0.3082   -0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4797    2.2412   -0.4906 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9442   -1.2663    0.1684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1589   -1.0988    1.4258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0177   -2.0182    0.9968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7879    1.5087   -0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3039    0.0921    0.4890 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0949   -2.3635   -0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2258   -2.5362   -0.4260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -3.4250   -0.8692 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    0.4887    1.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1607    0.2772   -0.4614 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7005    2.2651   -0.4413 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3661    2.5133    1.2736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9136    2.7679    0.7766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2106    2.5069   -0.9437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3361    0.3024    1.8265 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4922    1.3466    1.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2941    0.4829   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5862    0.7789    0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0239    0.1666   -1.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9020   -0.9084   -0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6055    3.0231    0.2662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2525    2.7365   -1.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7494   -1.7235    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852   -0.7107    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1013   -1.6570    1.4609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9484   -0.7428    2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0590   -1.4907    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -2.8644    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6021   -0.2155   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0978    0.7437    0.8723 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1803   -2.9600   -0.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9153   -3.0347   -0.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3153   -1.9406   -1.8597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2848   -1.7152   -1.1461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1650   -3.0977   -0.4875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1277   -2.8755   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9754   -4.2946   -0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2448   -3.7875   -1.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  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
 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>
550768

>  <PUBCHEM_CONFORMER_RMSD>
1.2

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.28
2 -0.57
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 17 hydrophobe
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0008677000000027

>  <PUBCHEM_MMFF94_ENERGY>
3.274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 16056585591442247488
10968037 57 18336831991293058953
11552529 35 17486491782813465387
12596602 18 13614224976603152622
12633257 1 17486234463270768233
13255334 9 18410293631831169842
13551218 46 18338805631919100275
13941219 33 18343026600985732401
14100547 121 17916024749095285887
14123255 352 10015864267254302160
14251740 79 18335707109077168600
14251751 18 18409453574998997862
14251751 93 18261104184043548882
14455015 7 18341895152345536224
17870717 6 17894629223613034293
20621476 21 18260843600067659330
20621476 51 18055911245436260895
235170 7 13623522450721421176
23559900 14 18335693949498664608
25122255 55 18341056233510411942
2916195 48 9871453315030443924
3089732 80 18411707552261161094
316301 35 18410851045867301874
5365585 94 18042411394325502010
56633871 153 18195536007029789763
8863177 126 18343021095476027090
9981440 41 11600012050421409293

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
13.91
3.68
1.15
19.4
2.5
0.04
8.2
-0.8
-1.31
1.05
-0.93
0.15
1.8

>  <PUBCHEM_SHAPE_SELFOVERLAP>
617.738

>  <PUBCHEM_SHAPE_VOLUME>
215.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
