60160129
  -OEChem-05032423273D

 39 40  0     1  0  0  0  0  0999 V2000
    4.7691   -0.4201   -0.7371 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -0.9448    0.3558 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4542    0.1901    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1672    0.4567   -1.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6211    1.3145    0.8139 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2442   -0.5795   -1.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7553   -1.9945   -1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3503   -2.1505    0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -0.9883    0.9127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2033    1.2722    0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6513    1.3399    2.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6196    0.1832    0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2775    2.3224   -0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    0.1442    0.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5811    2.2835   -1.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4041    1.1944   -0.7137 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -1.1581   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6120   -2.4655    0.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6427    1.4445   -1.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.4768   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0889    2.2588    0.5016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1434   -0.3785   -0.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5336   -0.4856   -2.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5369   -2.7217   -1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960   -2.2190   -1.7206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7636   -3.0696    0.5008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -2.2649    1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0524   -1.1754    1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0972    0.5206    2.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863    2.2653    2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6788    1.3275    2.7271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2634   -0.6386    1.1782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3514    3.1773   -0.7397 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9543    3.1018   -1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3999    1.2357   -1.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3238   -1.6698    0.9315 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9888   -3.2923    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6180   -2.4518    1.5670 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6339   -2.6143    0.1139 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 36  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60160129

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
54
22
49
11
37
30
48
57
53
5
35
50
17
29
14
27
36
15
51
44
19
55
43
38
24
46
21
18
8
1
59
25
52
4
45
28
13
58
26
40
42
6
10
34
47
20
9
16
12
41
31
32
3
60
56
23
33
7
39

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.14
12 -0.15
13 -0.15
14 0.12
15 -0.15
16 -0.15
17 0.57
18 0.06
2 -0.55
28 0.15
3 -0.28
32 0.15
33 0.15
34 0.15
35 0.15
36 0.37
4 0.14
5 0.28
8 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 11 hydrophobe
1 2 donor
6 10 12 13 14 15 16 rings
6 3 4 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0395F88100000002

> <PUBCHEM_MMFF94_ENERGY>
36.6644

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

> <PUBCHEM_SHAPE_FINGERPRINT>
11046707 91 18271525312655442290
11137873 295 18113625585898874745
11578080 2 18200577159878402841
11769659 78 18342459261306890872
11806522 49 18411701019525934288
12553582 1 18115317670064782642
12892183 10 11599736120500074391
13544653 18 18130499816382682600
13583140 156 15338264629093903882
13911987 19 17323253965833559525
14123255 52 9223232953081920742
14178342 30 17630624331009877616
14251764 38 12109228935207903838
14289901 80 16702304512422283480
14576447 43 18409451427335969454
15099037 8 18341338859037354033
15375462 189 17914066553561764427
15415430 10 18411136909883818314
15534591 1 7925622306586869872
15775835 57 8070031068820401757
15842332 3 18198087882780043800
1741750 31 10737287952299159028
18186145 218 16877937278491298577
19141452 34 18125163736271849928
193927 3 18201729461064485214
19784866 240 18201999958642714559
200 152 18343580763446608839
20281475 54 18339084787718446234
20291156 8 18412265059862998118
20645477 56 13118295745266892736
20645477 70 18114462387024575449
20671657 53 18408322211266026861
21069387 34 18410011048246546597
21452121 71 18272653458693355848
21634736 98 18337394954063069966
21731516 1 17488474138233709225
22112679 90 18200055982860817432
221490 88 18115876380421304274
22646028 28 18343585161266416143
23114952 82 17678177294247134765
23402539 116 18115028490185767962
23403322 49 18412539920896261967
23503958 8 17988081089060480226
23557571 272 16056332630172861361
23559900 14 18341600551368533552
23598288 3 17987819465686433617
27216 239 9943806703439504847
339767 52 18337941338417554618
46194498 28 17168708677390924087
463206 1 17916008243937128127
5161694 15 17676759950965617511
85463 6 17704351086967966783
9709674 26 17970626509605083779

> <PUBCHEM_SHAPE_MULTIPOLES>
359.58
8.81
2.64
1.42
5.02
0.32
-0.47
7.45
2.21
0.82
0.11
-1.19
-0.42
-1.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
747.058

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$