73599
    alatis_output_mol

 86 90  0     1  0  0  0  0  0999 V2000
   -5.6933   -1.9631   -1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2099   -2.8992    0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.0196    1.2555 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1898    0.9586   -0.9971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9005   -0.9256    1.8583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3248    1.4256   -2.1348 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7317    1.4064    1.7040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9139    0.9306    1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6771    0.6208    0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7034    2.4861   -0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6170   -2.5244   -0.2332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5515   -0.7953    0.6517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3692    1.1672   -0.4579 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1465   -2.1266   -0.3202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2345    2.7509   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2185   -1.3413    0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0082    2.1333   -0.3319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8855    0.9501   -0.6503 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1429   -1.0149   -0.4285 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4501    1.7862    0.0752 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3382   -0.3250   -0.1385 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5447   -1.4631   -0.8120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5507    0.4162   -0.0973 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8146    0.3188   -0.2747 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4018   -1.5954    0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3501   -0.0543   -0.1701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8062   -0.7434    0.3259 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4882    1.4426   -0.5773 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9029    1.1664    0.1776 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1218    0.5126    0.1495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1143   -1.9228    0.0813 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6886    2.1027    1.4341 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8797   -1.9431   -0.6548 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1416   -0.9177    0.0827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8060   -1.0818   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -2.5377   -1.8628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6067   -2.5611   -1.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4074   -3.5085    0.3835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9136   -2.6871    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1254   -3.5000    0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7930    0.9514    1.7357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5207   -0.7863    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -0.1917    1.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2429    0.6636   -1.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128    1.0423   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1792    1.9569   -0.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2547   -0.0361    2.3777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9424   -1.2042    2.3032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5837   -1.7292    2.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    1.4711   -2.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2374    2.2983   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1779    0.5330   -2.5101 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6485    1.2607    2.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4414    2.4389    1.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0024    0.7465    2.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5381    1.9441    1.7627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2658    0.2301    2.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0496    1.2790    0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4381    0.6461   -0.6875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3687    3.0472    0.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914    2.8808   -1.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9052   -2.7629    0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7648   -3.4644   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.5070   -1.3222    0.5379 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3708    2.2554   -0.3305 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8629   -2.1163   -1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5575   -2.9235    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8307    3.6249   -0.7553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2130    2.9735    0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4923   -2.3514   -0.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0880   -1.4145    1.3015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7713    3.1554   -0.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0129    2.1461   -1.4259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052    0.6066   -1.6865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -1.1724   -1.5105 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0910    2.4591   -0.5040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107   -0.3846   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3528   -1.4018   -1.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6041    0.4731    0.9902 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 36  1  0  0  0  0
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  2 38  1  0  0  0  0
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 24 20  1  0  0  0  0
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 29 28  1  0  0  0  0
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 34 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
73599

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
15 0.28
16 0.28
2 -0.68
22 0.28
24 0.28
3 -0.56
31 0.28
4 -0.68
71 0.4
72 0.4
78 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 4 donor
3 18 26 27 hydrophobe
3 31 33 34 hydrophobe
5 6 9 11 14 17 rings
6 3 22 28 30 31 32 rings
6 5 6 7 9 13 15 rings
6 5 7 8 10 12 16 rings
6 8 10 18 19 24 25 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
00011F7F00000001

> <PUBCHEM_MMFF94_ENERGY>
187.4335

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.187

> <PUBCHEM_SHAPE_FINGERPRINT>
10076449 9 18270130015990208438
11456790 92 17988379143808089187
11524674 6 16917348130438626767
11578080 2 16987136439993236978
117089 54 17699864921077984822
11963148 33 18335132107689309034
12166972 35 18272936050182241537
12236239 1 18131914862262618017
12422481 6 17847062190316436327
12516196 113 18343300357647872537
12596602 18 17561082561621432865
13402501 40 18411139121322795695
13533116 47 18202282532835796688
13583140 156 15410892942733748263
13690498 29 18041561334814892077
13782708 43 18342738533028753718
13811026 1 18336263526997664467
14341114 176 18411984637279920949
14856354 85 16774077380230304917
14955137 171 17988924461728860216
15021287 119 14405179573586075003
15131766 46 15623937729856548985
15183329 4 18410577279391380170
15196674 1 18410011057279553789
15352257 5 18411139129881010391
15361156 5 18187096048189224005
15510800 12 17751088118721441875
15799311 1 18337408104941466663
15927050 60 17691691507755028804
17492 89 18194399984037868158
17857418 61 18409167714116697479
1813 80 17385437747911222349
18222031 100 17530961410250474652
18608769 82 18409729586555540934
19319366 153 17240475901754778442
20028762 73 18342453759475527199
21130935 74 18202283593745680514
21236236 1 18412265021820235135
21267235 1 18409173194463318742
21682296 61 18271533008904793943
221357 26 18411419480056018988
22149856 69 18342188738491478408
22393880 68 18187357671521052901
23522609 53 18123502485925067412
23559900 14 18410288129720055425
3004659 81 18187364328656895668
3383291 50 17968382363988136715
34797466 226 12901551217275399155
350125 39 18411419509688396837
3633792 109 18340762642732016413
4073 2 18187090580506179771
4093350 32 16415481589001937904
4325135 7 18333454231669809772
4461854 278 18127708225819169527
46194498 28 18113337531428360820
465052 167 18273218594869228116
484989 97 18409739460923341882
5104073 3 18270674256306511448
54039377 194 18201444606940588646
59755656 215 18334293145677132071
9996256 80 18411982451210028710

> <PUBCHEM_SHAPE_MULTIPOLES>
676.23
16.79
2.91
1.33
2.23
0.36
0.18
7.5
-0.43
0.54
-0.23
-0.25
-0.21
0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
1430.221

> <PUBCHEM_SHAPE_VOLUME>
376.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

