5283853
  -OEChem-06042102453D

 69 72  0     1  0  0  0  0  0999 V2000
   -1.3506    2.8686    1.4795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461    2.7089   -0.1826 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9431   -2.7624    2.0362 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6109   -1.7495    2.2939 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3959   -0.0190    1.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0980    1.0060   -0.0700 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4063    0.8137    0.2192 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1858    0.2372   -0.9863 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7017   -0.3836   -0.4543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2547   -0.3542   -0.7280 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6110    0.2131   -0.3822 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0254    0.4230    0.4046 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6132   -1.1495   -1.3041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951   -1.0821   -1.5841 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8616    1.5821    1.1370 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2650    2.0023    0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3539    1.7322    0.8454 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7118    1.5599    0.3653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7690   -1.8357   -0.7975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326    1.1289   -2.2528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2909   -0.5006    1.6034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7605   -0.0118   -1.3542 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5650    0.3171   -2.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1859   -2.0098   -0.2561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2559   -1.6310    1.2262 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.1076    0.0378   -0.6045 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5660   -1.3363   -2.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2129   -0.9711    0.5409 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5173   -0.8344    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2008    1.7086   -0.9039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669    0.0878    1.0477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605   -1.0181    0.4349 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -0.5858    0.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0111    0.7086    0.0070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -1.8360   -0.4652 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0639   -1.6075   -2.1843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -0.5692   -2.5378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2565   -2.1071   -1.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7141    0.9322    2.0079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1377    2.2374    1.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0234    2.9027    0.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8637    2.1348    1.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2160    2.3301   -0.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2721    1.4467    1.2998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1125   -2.4951   -0.2145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7295   -2.2113   -1.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6116    2.1011   -2.0994 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6342    0.6529   -3.1009 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1097    1.3343   -2.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3512   -0.9099    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7317    0.0634    2.4352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7968    0.7904   -2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0964    1.2997   -2.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2143   -0.2880   -2.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6442    0.4466   -2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8700   -1.3774   -0.8346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5051   -3.0482   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2832   -1.3361    1.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8287    3.1746    2.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9218   -0.1437   -1.3189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2830    1.0503   -0.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1020    3.5248    0.1046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2233   -2.1431   -1.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8917   -1.2267   -2.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186   -1.6640   -2.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5906   -3.4583    1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4279   -0.8185    1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1515   -1.9931    0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4564   -1.6690    2.7847 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 59  1  0  0  0  0
  2 17  1  0  0  0  0
  2 62  1  0  0  0  0
  3 25  1  0  0  0  0
  3 66  1  0  0  0  0
  4 29  1  0  0  0  0
  4 69  1  0  0  0  0
  5 29  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 10 23  1  0  0  0  0
 11 18  1  0  0  0  0
 11 22  1  0  0  0  0
 11 33  1  0  0  0  0
 12 17  1  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 25  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 26  1  0  0  0  0
 22 27  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 25  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 26 28  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 29  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283853

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
9
11
1
8
2
10
5
3
7
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.68
15 0.28
17 0.28
2 -0.68
25 0.28
28 0.06
29 0.66
3 -0.68
4 -0.65
5 -0.57
59 0.4
62 0.4
66 0.4
69 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 27 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
3 4 5 29 anion
5 7 8 11 16 18 rings
6 10 12 19 21 24 25 rings
6 6 7 8 9 13 14 rings
6 6 9 10 12 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0050A00D00000006

> <PUBCHEM_MMFF94_ENERGY>
109.9309

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.219

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18060416933050226816
10319926 262 17916025660287423534
11796584 16 17822565011130606522
12035758 1 17561366201298720146
12166972 35 17968380146956342460
12236239 1 18259705592922140052
12403259 415 16773806857425369660
12422481 6 17489046884901862239
12596602 18 18334293167658254352
12633257 1 17489309745042003588
12892183 10 17988083284115595358
13140716 1 17773033278961177103
13224815 77 18059304248568044757
13540713 4 17559128570339551652
13583140 156 18261383434538488501
13782708 43 17749108919716791314
14211702 104 18333736788847202786
14251751 18 17822010943048442218
14790565 3 17121986193806238921
15183329 4 12035726493017692496
15188451 53 18334012821809717979
15685185 35 17615699866226310636
15788980 27 17095526175709913318
17349148 13 18260844707957964894
17980427 23 15554444128046246672
1813 80 18186810154049778076
18927931 339 18272373074780340885
19377110 9 18343304795024166512
200 152 15213582373020844583
20567600 247 17095235917831395010
20775438 99 15941771494750837819
21033648 29 17703795768997396065
21637258 2 17603580842314376658
21756936 100 12319443412323090140
22122407 14 13326570804563888938
22182313 1 17488201312951985173
23559900 14 18059859445594092525
23569914 152 14132663361673654674
268830 7 14764352583176974406
2838139 119 12823004349177643690
3383291 50 18410572911975195386
350125 39 18059305347647389549
392239 28 18060138781629383194
4015057 19 15575009393832693876
4258327 124 11384110848064372779
5104073 3 18271812349340943720
531348 171 16878495735629275551

> <PUBCHEM_SHAPE_MULTIPOLES>
567.46
14.6
2.44
2.06
17.83
0.9
0.16
-7.36
8.99
-2.54
0.59
0.66
-0.83
0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
1191.047

> <PUBCHEM_SHAPE_VOLUME>
318.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
