67110014
  -OEChem-04232415333D

 36 37  0     1  0  0  0  0  0999 V2000
   -3.2234   -1.9177   -0.1666 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7414    0.3840    1.8698 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9872    1.9691    0.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9941   -0.8717    0.3090 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.3740   -0.4095   -0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8808   -0.3675   -0.2392 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4694   -0.7145    0.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7097   -0.1965   -1.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8377    0.1972    0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5598   -2.0541    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1412   -0.1924   -0.1748 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1885    0.7903    0.6988 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2112   -0.1840   -1.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4876    1.5538    0.1632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8901   -3.3544    0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464    0.7557   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4871    2.5030   -0.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7947    2.1091   -0.3538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644    0.5398   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -1.1807   -1.3349 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1648   -1.3086    0.2481 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5534    0.0800    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8245   -1.6197    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4329    0.7334   -2.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4814   -1.0194   -2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5137    0.6859   -0.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7542   -0.1438   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247   -1.0889   -0.7363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4790    1.8889    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5830   -3.4989    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5428   -4.1919    0.1008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0028   -3.4211   -0.2688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1663    0.4573   -0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2409    3.5609   -0.0332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5550    2.8652   -0.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450    1.1406    2.4599 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
67110014

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.08
10 0.19
11 0.04
12 0.66
14 -0.15
15 0.18
16 -0.15
17 -0.15
18 -0.15
2 -0.65
29 0.15
3 -0.57
33 0.15
34 0.15
35 0.15
36 0.5
4 -0.18
6 0.06
7 0.51
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 12 anion
5 1 4 9 10 11 rings
6 9 11 14 16 17 18 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>
1

> <PUBCHEM_CONFORMER_ID>
0400047E00000001

> <PUBCHEM_MMFF94_ENERGY>
29.9087

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.575

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18408601457117975901
10608611 8 18342455975809805800
10646746 165 18411416207137965100
12173636 292 18409722937851331983
12236239 1 17458065967003510014
12390115 104 18127704729736149057
12403259 415 18202567293393553160
12500047 106 18410016528909971390
12788726 201 17605848142164666658
14790565 3 18411985733325334801
16752209 62 18335419097023524395
1741750 31 18409725132489988323
18186145 218 18131074809429767618
200 152 15841555141420880510
20510252 161 18341050808861176875
20645477 56 18410580565431732303
20645477 70 16917356930979206734
20671657 1 17979067194088887531
21065201 7 18411699907050484834
21524375 3 18116431440788808763
23366157 5 17681835103456327523
23402539 116 18411697699157603287
23557571 272 18270115863255193096
23559900 14 18343865498678154006
2748010 2 18194103343710242827
2838139 119 16010128931892968783
4028521 119 18411981334492262085
474 4 17313391106002696074
6049 1 18130518534256372866
7364860 26 17906447728134368467
81228 2 18265339580491566275
84936 182 17980759342325551961
9709674 26 18270679908325151756

> <PUBCHEM_SHAPE_MULTIPOLES>
357.56
9.08
2.82
1.09
7.88
1.04
-0.07
-2.93
2.13
-3.05
-0.29
1.53
-0.06
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.321

> <PUBCHEM_SHAPE_VOLUME>
208.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$