60370991
  -OEChem-04192400393D

 48 48  0     0  0  0  0  0  0999 V2000
   -2.0239   -2.7683    0.0952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3685    2.5783    0.2750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.7905   -0.5666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3477    0.6274    0.2887 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4424    0.3994   -0.5048 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8416   -0.0045   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    1.8414   -0.4807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4449   -0.5798   -0.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3629   -0.1970    0.8433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3445   -0.4629    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1086    2.4112   -1.8809 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0372   -0.0838   -0.4982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3382   -1.4420    0.1392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0817   -0.8288    0.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6947    0.8865    0.1766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0385    1.2571    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0321    0.2780    0.2381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6820   -1.0714    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2790   -1.5818    1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121    0.8155    1.5320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9167   -3.3648   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2931    3.5151    0.2633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3005   -0.4343    0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4218    0.7495   -1.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.9366   -1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087    2.3408    0.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2853    2.0600    0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045    3.4857   -1.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3112    1.9360   -2.4602 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0441    2.2670   -2.4313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109    0.8462   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3403   -1.7757    0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8976    1.6205    0.1968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4058   -1.8798    0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -1.8729    1.5760 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7502   -2.3060    0.7477 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7880   -1.6535    2.3873 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0014    1.8100    1.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984    0.6699    2.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291   -4.4117   -1.0654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1504   -2.8644   -1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8803   -3.3293   -1.7134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7384    4.5151    0.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7151    3.4571   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6647    3.4203    1.1555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2937    0.0248    0.3362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -1.0615    1.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2601   -1.0169   -0.6335 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3  8  2  0  0  0  0
  4 17  1  0  0  0  0
  4 23  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  2  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  2  0  0  0  0
 12 31  1  0  0  0  0
 13 18  2  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60370991

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.36
10 0.03
12 -0.14
13 0.08
14 -0.18
15 -0.15
16 0.08
17 0.08
18 -0.15
19 0.14
2 -0.36
20 -0.3
21 0.28
22 0.28
23 0.28
3 -0.57
31 0.15
32 0.15
33 0.15
34 0.15
38 0.15
39 0.15
4 -0.36
5 -0.66
6 0.44
7 0.3
8 0.62
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 10 13 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0399302F00000001

> <PUBCHEM_MMFF94_ENERGY>
87.0559

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.378

> <PUBCHEM_SHAPE_FINGERPRINT>
11405975 8 18188211013003667042
12107183 9 17902223421898389506
12166972 35 18412266117068862744
12173636 292 18341334392661548677
12236239 1 17822010900093033115
12403260 363 18334579022879432541
12596602 18 17313391161689662817
12616971 3 18041558152032940454
12633257 1 18186801387820929980
13533116 47 17603584119221527674
13583140 156 17632568392813141522
13914758 101 16588296139001189285
14341114 176 18335420167018500704
14790565 3 18341347600198394729
15042514 8 18338521953835390443
16992727 255 18267844191434997287
17818456 19 18410575076616723148
1813 80 16732986376048213662
20645477 56 18272934916347629331
20645477 70 16271656577094818622
21033648 29 17631434809499762570
21315764 268 18411973655339039968
21792934 111 18409730652156395369
21859007 373 17750781156622397373
23402539 116 18343016710124546655
23503953 91 18409447024883669150
23557571 272 17988374688898698388
23559900 14 18200328653708303694
283562 15 18341896230777680913
2838139 119 17096070417360982317
3004659 81 18335146414250920804
345986 75 17242147095521030736
3545911 37 18272093781779086574
474 4 17604723299025019444
5104073 3 18262525925619172352
6371009 1 18410567371208322773
67856867 119 18263361563552956052
9981440 41 18337395929316227707

> <PUBCHEM_SHAPE_MULTIPOLES>
444.87
13.8
3.19
1.15
5.31
0.61
-0.12
0.64
4.4
-2.08
-0.73
1.71
0.1
-1.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
902.881

> <PUBCHEM_SHAPE_VOLUME>
260.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$