5280793
  -OEChem-08092309063D

 73 75  0     1  0  0  0  0  0999 V2000
   -7.4382    0.1154   -1.3372 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927    1.4100    0.1344 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0629    0.7278   -0.4350 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2912    0.6030   -0.6229 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7055   -0.7731   -0.4594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1698   -0.8505   -0.4766 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    2.9111   -0.2214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3702    1.0137    0.2900 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6831    1.0174   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7070    1.2457    1.6742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7369    3.3269   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    2.5108   -0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6805    2.5125    0.2827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039    0.2493   -0.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7017    0.1652   -0.0372 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2432   -0.6673    0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0287    0.5885    0.3347 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3706   -1.4432   -0.3516 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0489   -0.2642    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7246   -1.1765    0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4393    0.2193    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9882   -2.9280   -0.3500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9121   -1.7087    0.3635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5217   -0.4125   -0.0149 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9720   -2.3622   -0.4887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3830   -1.9351   -0.0735 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1062    0.3086    0.3496 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8688   -1.9847   -0.2635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393   -2.4195    0.9554 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1745    1.0415   -1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2101    0.8381   -1.6972 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853   -1.3052    0.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1282   -1.2601   -1.3454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1876   -1.4734   -1.3037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.3029    0.4548 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3631    3.1858   -1.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    3.5347    0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2948    0.6964    1.3377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4757    1.8328    2.1869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2536    1.5867    2.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314    0.2054    1.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7937    3.2195   -1.7723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8867    4.3936   -0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7978    2.8506   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9351    2.7546    1.0186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6153    2.9416   -0.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7045    2.6889    0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0360    3.0735    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7174    0.4656   -1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5017   -0.8742   -0.2577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0316   -0.8851    1.3383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2258    1.6448    0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4699   -1.1312   -1.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6390   -1.4856    1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6391   -0.0318    1.9180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4984    1.3113    0.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6748   -3.5161   -0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9838   -3.0771   -0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9987   -3.3433    0.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5120   -0.1487    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7952   -2.1027   -1.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9058   -3.4557   -0.4289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1002   -2.3485   -0.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6181   -2.3606    0.9102 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0797    0.4658    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1678    0.6895   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3793    0.9171    0.8967 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9509   -1.7852   -1.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8274   -1.7295    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7242   -3.0599   -0.1221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767   -3.4948    0.8188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2088   -1.9772    1.6251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5317   -0.0003   -1.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 73  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  1  0  0  0  0
  5 32  1  0  0  0  0
  5 33  1  0  0  0  0
  6 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 11  1  0  0  0  0
  7 36  1  0  0  0  0
  7 37  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 38  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 10 41  1  0  0  0  0
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 11 42  1  0  0  0  0
 11 43  1  0  0  0  0
 12 44  1  0  0  0  0
 12 45  1  0  0  0  0
 13 46  1  0  0  0  0
 13 47  1  0  0  0  0
 13 48  1  0  0  0  0
 14 16  2  0  0  0  0
 14 49  1  0  0  0  0
 15 17  1  0  0  0  0
 15 50  1  0  0  0  0
 16 18  1  0  0  0  0
 16 51  1  0  0  0  0
 17 19  2  0  0  0  0
 17 52  1  0  0  0  0
 18 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 53  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 54  1  0  0  0  0
 21 24  1  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 25  1  0  0  0  0
 23 29  2  0  0  0  0
 24 26  1  0  0  0  0
 24 60  1  0  0  0  0
 25 26  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 27 65  1  0  0  0  0
 27 66  1  0  0  0  0
 27 67  1  0  0  0  0
 28 68  1  0  0  0  0
 28 69  1  0  0  0  0
 28 70  1  0  0  0  0
 29 71  1  0  0  0  0
 29 72  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280793

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
12
11
18
10
7
16
20
15
17
14
19
3
8
9
4
5
13
2
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.68
12 0.14
14 -0.29
15 -0.15
16 -0.29
17 -0.15
18 0.14
19 -0.14
21 0.14
23 -0.14
24 0.28
25 0.14
29 -0.3
4 0.14
49 0.15
50 0.15
51 0.15
52 0.15
71 0.15
72 0.15
73 0.4
8 0.14
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 1 donor
1 13 hydrophobe
1 22 hydrophobe
3 20 27 28 hydrophobe
5 2 3 4 5 6 rings
6 19 21 23 24 25 26 rings
6 2 4 7 9 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0050941900000001

> <PUBCHEM_MMFF94_ENERGY>
82.0083

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.664

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 16272206409817093346
10391435 84 18261670471703868346
10411042 1 18409730668397507732
10674148 151 17894911819781976953
11135926 11 18335700512572397455
11456790 92 17846232081198085019
11963148 33 18409724041569340886
12013929 27 17976245053543714279
12166972 35 17748831829875251620
12522641 126 18188498007588775828
12539745 222 17917715647580928376
12539765 74 11241965954249303432
12643181 29 18113900485333981267
12760667 363 18409731755271406393
13248334 5 18048880985358593500
13540713 4 15911380632735031436
13540713 5 15142624114095780740
13631057 29 18335984169233680368
13673619 4 18343301457634559480
13685833 64 18411700968313179520
13782708 43 18201720651959596533
13811026 1 18409447028745989994
13862211 1 18410858775980122957
13885169 127 18409729530547204573
14251764 18 17917992793583531564
14294032 229 16371836337208598429
14556957 393 15575288588013089390
14675019 173 18113336431383911725
15131766 46 16197871835026418704
15183329 4 17894346687457616211
15198563 99 16950554450843709669
15352257 5 18409450284648198458
15510800 12 18202290156392146278
16087824 20 18263362504741949557
18335252 98 18413108347607939442
18603816 31 17846488267154291799
18608769 82 18411979166235631346
18643901 69 18186522081275319591
20028762 73 18343866627722420326
20554085 129 11819277810990544876
21033650 10 16733541616456568165
21130935 74 18270401719483810531
21150785 3 13479135696200636330
21267235 1 18411139117618366772
21304304 249 18411139160067211375
21424621 283 10087644797041236693
21585482 111 10087379810655849139
21792934 111 18342449352796714416
23522609 53 18122099521867536052
23559900 14 18267018544017726745
255183 451 18335707131285851556
3004659 81 17967248719368229529
3383291 50 18334575746357826834
3627633 1 18337391526543063644
3633792 109 16805045112378630692
4340502 62 14549024273143108684
465052 167 18342742927297015508
5104073 3 18201153248953713216
5718773 13 18410575093332401134
5937810 71 12685080459396113295
59682541 35 17847056693006177714
59755656 215 18186519878078760115
6081469 158 18334293167732003285
6138700 20 18407760344124606875
636775 72 9006761082911521798
636775 8 18341058415971347558
9896288 288 17773323330913945752

> <PUBCHEM_SHAPE_MULTIPOLES>
590.94
24.48
3.24
0.93
12.02
0.78
0.13
-20.68
-0.07
0.8
-0.25
-0.48
0.08
0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
1213.483

> <PUBCHEM_SHAPE_VOLUME>
341.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
