224004
  -OEChem-07012622333D

 62 65  0     1  0  0  0  0  0999 V2000
    4.2754   -0.6613   -0.1482 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5552    0.0090    0.9918 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7735    0.3752    1.2678 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200   -0.2334    0.1276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3641    1.0673   -0.2991 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0613    1.0102    0.2605 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8547   -0.2058   -0.2564 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6167   -0.2339   -0.3655 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2922    1.0637    0.1844 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3235   -1.5155   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1451   -1.4774    0.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1045    2.3224    0.1821 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2095    0.0729    0.4224 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0060    2.1834    0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652    2.3381   -0.2592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3856   -1.4460    0.2391 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4067    1.5919    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0248   -0.2607   -1.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7855    1.1466   -0.1383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6873   -0.3193   -1.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8992   -1.4305   -0.0292 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4970   -0.0874    0.3704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5791   -2.5838    0.7067 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5241   -0.4160    0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5426   -1.2744   -0.3438 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9515   -1.0355    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -0.2202    1.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3116    1.1217   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9673    0.9239    1.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3527   -1.6898   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1657   -1.5276    1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6679   -2.3721   -0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0605    2.3827    1.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1445   -0.1733    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8054    3.0215    0.6874 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9208    2.5568   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0542    3.2168    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    2.4609   -1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2165   -1.4653    1.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9787   -2.3851   -0.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    1.8413   -0.5785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8407    2.0275    1.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5709    0.6035   -2.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5869   -1.1550   -2.0897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0700   -0.2987   -2.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9787    1.2490   -1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2232    2.0210    0.3580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1053    0.4640   -2.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3107   -1.2818   -2.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7095   -0.2282   -2.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0919   -1.5583   -1.1006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6512   -2.6119    0.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 13  1  0  0  0  0
  1 24  1  0  0  0  0
  2 22  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 27  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 28  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
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 16 21  1  0  0  0  0
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 20 53  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 54  1  0  0  0  0
 23 55  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 58  1  0  0  0  0
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 26 60  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
224004

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
13 0.28
19 0.06
2 -0.57
21 0.06
22 0.45
24 0.66
25 0.06
3 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 26 hydrophobe
1 3 acceptor
5 6 7 13 14 17 rings
6 4 5 6 7 10 11 rings
6 4 5 8 9 12 15 rings
6 8 9 16 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
8

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00036B0400000001

> <PUBCHEM_MMFF94_ENERGY>
79.2294

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.612

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18271514378370333880
10319926 262 18340192025628618824
10366900 7 13767920230333699957
11315181 36 18113338608826354317
11524674 6 16917348142785536318
11646440 116 17989210339052246568
12166972 35 17603871130231897300
12236239 1 18410012156189781828
12403259 415 18114169852549665708
12516196 113 18411980248540645928
12616971 3 17774716562765325964
12633257 1 16486971842827761281
13140716 1 18267301126067117570
13288520 33 18409448072444265117
13685833 64 18410575085443891786
13782708 43 17748821938491708970
13862211 1 18411698833229448575
14251764 18 18260829319881342982
14341114 176 18410012152148353472
14849402 71 18266744756642624792
14955137 171 18272933834227003920
15196674 1 18410574032744549857
15788980 27 17846494846553129908
16087824 20 18264488379048163669
17349148 13 17676487250222048361
18608769 82 18410293627362519066
18681886 176 18335978744626792480
18927931 339 18412545405463783375
20028762 73 18343018938643653598
21033648 29 17488724710693840040
21130935 74 18201720678041312434
21150785 3 16950568787987724934
21236236 1 18341049623154998616
21267235 1 18409453582860821744
21279426 13 18195808458448425622
21792934 111 18412543228648814689
22182313 1 17845942809932494108
23035841 295 18333450928565873218
23402539 116 18343576348120021526
23522609 53 18119280369864322916
23559900 14 18410285904705326721
3004659 81 18186239537658834364
335352 9 18411135822930136141
3383291 50 18334571378349836554
350125 39 18411420626601706168
392239 28 18410302432203342027
4340502 62 15123516929565280062
465052 167 18342741823764772470
5104073 3 18342457075290052161
59755656 215 18335139761014594470
59755656 520 17530684320662343755
636775 8 18335432270532558454

> <PUBCHEM_SHAPE_MULTIPOLES>
517.46
16.27
2.26
1.03
15.45
0.44
-0.4
-7.59
3.6
-1.61
0.22
-0.11
-0.11
0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1089.794

> <PUBCHEM_SHAPE_VOLUME>
288.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
