4668750
  -OEChem-05092420413D

 46 48  0     0  0  0  0  0  0999 V2000
   -3.1604   -0.2920    2.0195 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2651   -1.6263   -1.6824 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9561   -1.8814   -0.3849 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1497   -1.6300   -0.6971 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6872    0.7773   -0.8834 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5163   -0.0310    0.8954 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1608   -1.0959    0.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.4766    1.4259 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2105   -0.7936    0.7412 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2048   -1.2580   -0.1092 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    0.7855   -0.6256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321   -0.0491    0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7217    0.3291   -0.6164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4026   -1.0626   -1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7182    0.7653    0.7102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4642   -0.0189    2.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8757   -0.1712    1.9350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6081   -0.9601    0.3750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7936   -2.8630   -1.4071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1427    1.1942   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1277    2.0714    1.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4224    1.2973    0.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0017    1.5613   -2.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5412    2.4953   -1.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5359    2.9329   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4952   -1.7247   -1.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7188    0.3649   -1.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759    1.8085   -0.4909 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3991    0.3409    1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2551   -1.0875    0.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    0.4513    3.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6211    0.1752    2.6444 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1834    0.7473    1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6899   -3.4035   -1.7261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177   -3.5293   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2201   -2.6046   -2.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.8655   -2.6725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1269    2.4364    2.0323 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4341    0.5860    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0310    2.2601    0.6198 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4792    1.4436    0.0152 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0718    1.5043   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7278    2.6166   -1.9657 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4746    1.1597   -2.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8621    3.1643   -2.1257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8489    3.9453    0.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 19  1  0  0  0  0
  5 11  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 33  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  2  0  0  0  0
 15 21  2  0  0  0  0
 16 17  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 24  1  0  0  0  0
 20 37  1  0  0  0  0
 21 25  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4668750

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
20
24
9
15
6
25
27
31
10
12
16
19
26
17
29
22
5
21
8
13
1
7
30
18
4
28
14
11
3
32
23

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.2
10 -0.15
11 0.27
12 0.3
13 0.09
14 0.54
15 0.1
16 -0.15
17 -0.15
18 0.54
19 0.3
2 -0.57
20 -0.15
21 -0.15
22 0.27
23 0.27
24 -0.15
25 -0.15
26 0.15
3 -0.57
31 0.15
32 0.15
33 0.37
37 0.15
38 0.15
4 -0.48
45 0.15
46 0.15
5 -0.81
6 -0.73
7 0.12
8 0.1
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 cation
1 6 donor
6 13 15 20 21 24 25 rings
6 7 8 9 10 16 17 rings
7 1 4 7 8 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00473D4E00000002

> <PUBCHEM_MMFF94_ENERGY>
92.9226

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.538

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 13840267000910300798
10076449 9 18059569244367345823
10165383 225 17989211422190821081
105312 117 18272374156758795126
10674148 151 14907898224646016811
12422481 6 13695865892276653714
12895836 83 18412823560425453557
12895837 130 18333454248201430260
13103583 49 9295296070484896638
13690498 29 17630598140400203438
13782708 43 12823298975444070716
13914758 101 18408880725546730258
13994607 96 18187366498285637705
14114211 68 17701814394180188341
14950920 106 8574417734158370573
15163728 17 18269560438168786045
15183329 4 18060703879841594108
15188451 53 8790877471738112393
15209294 21 16298671590331142195
17780758 139 8790888484060353709
17857418 61 11384117436359587972
17870717 6 16773796995826906433
17913733 40 15430028834429439632
18927931 339 15051738620107807441
19377110 9 10953755412820955750
19958102 18 17561091272316184726
20567600 247 12679465258013243156
21033648 29 15502933001033861677
21756936 100 17966970525772939489
22122407 14 17749963275249751428
22393880 68 17846208995120860778
23198884 109 18411979182782160022
23379529 103 14762623184725687301
23522609 53 11095044967640821474
23559900 14 16845288371990122674
23569914 152 15335199083312623028
2748736 6 17895192247166624620
2838139 119 18187363259975352252
392239 28 15502380036578781724
4169191 19 17023473079141477052
474113 269 10954039099838232625
5104073 3 15719388422002802944
5364581 5 12757159012599866438
57724786 102 17975693896783450833
6034566 193 18335145297211445826
633830 44 17896034360544398187
7237137 82 18060414746331760623

> <PUBCHEM_SHAPE_MULTIPOLES>
491.66
15.86
2.57
2.05
34.66
0.84
0.23
12.92
-5.76
-2.73
-1.21
-1.05
-0.22
-1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
1038.568

> <PUBCHEM_SHAPE_VOLUME>
277.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$