46488876
  -OEChem-04162406543D

 42 43  0     0  0  0  0  0  0999 V2000
    3.1086    1.5033    1.0212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5285   -0.0107    0.3473 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7698   -0.4802    1.8978 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0754   -0.8074   -0.2720 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6067   -0.3822   -0.1025 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5576    2.5674   -0.3770 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3022   -1.0298    0.2360 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3487   -0.1257    0.3212 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4007    2.6310   -1.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9311    3.9546    0.1318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4471   -0.6071   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9237   -0.7358    0.7083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5634   -2.2774   -0.3195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9678   -0.2932    1.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2978   -0.7205   -1.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1901   -0.2065    0.1951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3394   -0.0929    1.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6694   -0.5203   -1.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8452   -2.5785   -0.7666 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -1.6051   -0.6368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2406    0.5065   -0.7759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4243    1.3104   -0.2817 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366    2.1524   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1624    1.6438   -1.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6604    3.2767   -2.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    3.0413   -0.9090 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    3.9109    0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2250    4.6009   -0.7029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0931    4.4408    0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2256   -1.0304   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7818   -3.0276   -0.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3761   -0.1874    2.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9058   -0.9704   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    0.1517    2.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2996   -0.6452   -1.9358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -3.5449   -1.2019 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8386   -1.7902   -0.9700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5910   -0.3270   -1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6176    1.1771   -1.3809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0834    0.6881    0.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0905    2.1400    0.3503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0006    1.7141   -1.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2 16  1  0  0  0  0
  2 21  1  0  0  0  0
  3 12  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 19  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46488876

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.33
11 0.12
12 0.54
13 -0.15
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
19 -0.15
2 -0.36
20 0.16
21 0.28
3 -0.57
30 0.37
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
4 -0.55
5 -0.62
6 0.23
7 0.09
8 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 5 acceptor
3 6 9 10 hydrophobe
6 11 14 15 16 17 18 rings
6 5 7 8 13 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02C55D2C00000001

> <PUBCHEM_MMFF94_ENERGY>
70.7434

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10763959 59 18337673005998428981
11135609 127 18272359914811369265
12236239 1 17704069573558369283
13836976 161 17917993871520596670
13878862 14 18338778075271948277
14170010 4 18342174467132557986
14251764 38 18340208484281640597
15183329 4 16271927104384286657
15342168 16 18337389469094323565
17844677 252 18410580561421595099
1813 80 17986125019605213030
20157964 124 18412262848350356101
20612939 158 18343024401983569208
21033648 29 17531249503745174097
21033650 10 15409797850100079010
21304303 282 17125340761264641028
21503847 285 18334294262300005376
221357 26 18335983060552064116
22224240 67 9583221831025037878
22289505 5 18335138657539756860
2255824 54 18343022194792937222
23522609 53 17488485095175453545
23559900 14 18410573976725566923
29717793 49 17418374658108397999
3004659 81 17846777373422794723
34797466 226 18408603682717864411
397830 11 18042419074755084331
46194498 28 18411136913814724308
474 4 18338515360811937352
5281201 14 18409448055359224748
633830 44 18334848450704967043
9971528 1 18272932700951515770

> <PUBCHEM_SHAPE_MULTIPOLES>
434.9
14.48
3.06
1.27
24.75
2.84
-0.18
4.25
2.56
-6.86
0.8
0.21
0.07
0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
893.976

> <PUBCHEM_SHAPE_VOLUME>
252.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$