16070752
 OpenBabel05082101323D

 49 50  0  0  1  0  0  0  0  0999 V2000
   -0.8869    0.1122   -1.2640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7529   -1.0022    0.8514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1754    0.9741    0.6271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2881   -0.0537   -0.1338 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4423    0.1672    0.2821 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0890   -0.6674   -0.3699 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4038    1.2987   -0.6635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2644    0.1371    1.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -0.8713    0.8464 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0175    0.1783   -1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5827    2.2712    1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3392    0.9216   -1.2511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0467   -1.1635   -0.3793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869   -0.3536    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3628    1.0082   -0.6019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1192    0.4583   -0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1996   -2.3767    0.5625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2397   -2.0032   -0.8134 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5278    0.9647    0.0580 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614    0.9366    0.3237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9896   -0.0618    1.2069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0488   -1.6197   -0.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    1.8187   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5720    1.9815   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270    0.7291    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8176   -0.2261    2.4149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7556   -0.7367    1.8552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4015    0.7630   -2.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2141   -0.7813   -1.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2991    2.0827    2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7063    2.7504    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0079    3.0148    0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    1.9932   -1.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9485    0.8097   -2.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5535   -1.8398    0.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5163   -1.0766   -1.3201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934   -0.6671    1.7293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6089    1.9853   -0.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3293    0.5015   -0.7111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9773    1.1436   -1.6162 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161   -2.8346    0.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5332   -2.5923   -0.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8852   -2.8892    1.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -2.9894   -1.1557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7831   -1.5390   -1.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9381   -2.1546    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1157    0.6344   -0.8044 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0305    0.6045    0.9618 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5358    2.0591    0.0862 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 20  1  1  0  0  0
  5 13  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  1  0  0  0
  6 22  1  6  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
  9 27  1  1  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 18  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 16  2  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16070752

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
12 0.14
14 -0.29
16 -0.28
19 0.14
2 -0.56
37 0.15
6 0.56
7 0.28
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 15 hydrophobe
1 18 hydrophobe
1 2 acceptor
6 1 2 3 6 7 8 rings
6 4 9 10 12 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
00F5386000000069

>  <PUBCHEM_MMFF94_ENERGY>
65.4826

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.479

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18339640143784859162
10498660 4 18273497862043091072
11132069 177 18113903736296604717
12173636 292 17986395473690514889
12186901 62 17132120129968564084
12236239 1 18335135401580077894
12251169 10 17095244731056527052
124424 183 14923939076613036238
12507557 5 18410291440934248740
12633257 1 16588026827282293984
12788726 201 17703508775636791065
128620 24 17775570853119071132
13224815 77 18114189617941370418
13296908 3 15554446249833528065
13533116 47 18129092330226047047
13583140 156 17702927163565028530
13631057 29 18267580398032099679
13760787 19 18341890779683583531
14289901 80 18412545375166864754
14787075 74 18127409175085852489
15309172 13 18186809053868184674
15775835 57 18410857642198421064
16945 1 16878518820941302602
17349148 13 17676488375524565938
17492 89 18336264540177988491
17844478 74 15985109612989606019
192875 21 17822291331229453148
200 152 18187358861284957743
20279233 1 15647055958209729058
20300324 65 18341613745602563913
20528008 55 17095243635375668984
20645477 70 16587739820187083890
22854114 59 18113618984724070684
23402539 116 18410849988440105812
23493267 7 17346323643828511803
23557571 272 18059859501433474251
23559900 14 17845942818480197950
26918003 58 15791453729274524788
296302 2 18186518804246758539
474 4 17968101927844137304
5104073 3 18187082828089762720
7364860 26 18263084319235063402
9709674 26 17894917304059516378

>  <PUBCHEM_SHAPE_MULTIPOLES>
379.27
9.34
1.91
1.34
4.35
0.41
-0.01
-1.21
0.88
-1.21
-0.3
0
-0.19
-1.23

>  <PUBCHEM_SHAPE_SELFOVERLAP>
769.967

>  <PUBCHEM_SHAPE_VOLUME>
218.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
